60196306
  -OEChem-10091914023D

105105  0     1  0  0  0  0  0999 V2000
   -2.7625    1.9942    0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730    2.3388   -2.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159    2.2171    1.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751    3.3733   -1.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568    4.1109   -0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492   -1.2670   -0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6828    3.1528    2.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    0.5800    1.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695   -0.4570    1.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6236    0.7692   -1.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5704   -1.6611    0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588   -4.9027   -0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802    0.9587   -0.6536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1739    1.6029   -0.6951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1217    0.6553   -1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674    1.2895   -1.6768 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0536    1.7822   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6441    1.9046   -0.0990 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4942    2.1835   -0.8472 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3286    2.4247    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    2.8052    0.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0307    1.2604   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219    2.7683    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728    3.2489    1.2852 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9264    2.5018    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1169    2.1973    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122   -0.3213    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9393    0.9641    0.3684 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9185    0.3109   -0.6336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5001    1.5485    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9413   -1.2374   -0.6117 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5894    2.4966    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4928   -2.5652    0.1350 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5670   -1.8840   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6551   -3.6039   -0.6373 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9693    1.8679    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9818   -2.9042    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673   -1.8784   -2.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8733   -2.4090    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901   -3.2409   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373   -2.9666    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -3.8448    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016   -3.4431    1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312   -3.3783   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539   -3.9732    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751   -3.9417    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -3.4276    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428    0.7027   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    2.5156   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    0.2239   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234   -0.1724   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    0.5182   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    0.9897    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    2.6602   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6563    2.8399   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.3940   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    3.2318    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    1.5146    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    2.1078   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640    0.3622    0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2724    0.9668   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    1.7588    1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376    3.4080    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    4.3132    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5899    2.7844   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9590    2.8594    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9028    2.4625    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1141    3.1291   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252    0.6034    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9288    0.6648   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5112    0.6270    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7109    1.2651   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    1.1907    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    1.9668   -3.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283    2.7864    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    4.0799   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5870   -1.5997   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    4.7356    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5714    3.4257    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3978    2.7645    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848   -2.5443    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1702    3.7078    3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1768    0.9195    1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -3.6368   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2908    0.3931   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2049    1.6195   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7326    2.5623    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0315    0.9512    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3544   -2.9321   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5588   -2.1330    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1885   -3.8676    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4701   -1.2923    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066   -0.9150   -2.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -2.6679   -2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -2.0486   -2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3133   -2.3765    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -2.3879   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032   -5.5422   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225   -2.9630   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098   -4.6955    0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047   -3.4744    2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -2.5111   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961   -4.8371    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -4.8070    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -2.5417   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 73  1  0  0  0  0
  2 16  1  0  0  0  0
  2 74  1  0  0  0  0
  3 18  1  0  0  0  0
  3 75  1  0  0  0  0
  4 19  1  0  0  0  0
  4 76  1  0  0  0  0
  5 21  1  0  0  0  0
  5 78  1  0  0  0  0
  6 27  1  0  0  0  0
  6 33  1  0  0  0  0
  7 24  1  0  0  0  0
  7 82  1  0  0  0  0
  8 28  1  0  0  0  0
  8 83  1  0  0  0  0
  9 27  2  0  0  0  0
 10 29  1  0  0  0  0
 10 85  1  0  0  0  0
 11 31  1  0  0  0  0
 11 92  1  0  0  0  0
 12 35  1  0  0  0  0
 12 98  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 13 48  1  0  0  0  0
 14 15  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 17  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 22  1  0  0  0  0
 18 55  1  0  0  0  0
 19 20  1  0  0  0  0
 19 56  1  0  0  0  0
 20 21  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  1  0  0  0  0
 21 59  1  0  0  0  0
 22 26  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 24  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 64  1  0  0  0  0
 25 28  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 30  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 69  1  0  0  0  0
 29 31  1  0  0  0  0
 29 70  1  0  0  0  0
 30 32  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 34  1  0  0  0  0
 31 77  1  0  0  0  0
 32 36  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 35  1  0  0  0  0
 33 37  1  0  0  0  0
 33 81  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  2  0  0  0  0
 35 40  1  0  0  0  0
 35 84  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 89  1  0  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 38 95  1  0  0  0  0
 39 41  1  0  0  0  0
 39 96  1  0  0  0  0
 40 42  2  0  0  0  0
 40 97  1  0  0  0  0
 41 43  2  0  0  0  0
 41 99  1  0  0  0  0
 42 44  1  0  0  0  0
 42100  1  0  0  0  0
 43 45  1  0  0  0  0
 43101  1  0  0  0  0
 44 46  2  0  0  0  0
 44102  1  0  0  0  0
 45 47  2  0  0  0  0
 45103  1  0  0  0  0
 46 47  1  0  0  0  0
 46104  1  0  0  0  0
 47105  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60196306

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
195
36
262
73
165
43
58
202
254
45
278
42
245
21
183
210
103
264
238
40
87
81
279
240
148
265
143
271
242
283
15
209
130
267
136
170
162
224
26
223
249
107
106
91
145
213
66
217
146
152
75
203
169
184
241
29
96
28
275
14
49
123
53
61
186
77
80
239
194
57
172
261
27
255
219
176
276
234
178
118
19
161
30
220
244
232
263
140
189
228
221
141
125
192
67
9
181
270
211
60
112
31
74
7
41
167
132
268
187
177
104
231
101
2
105
247
135
131
47
207
218
86
196
13
199
243
62
46
117
260
280
237
94
137
108
78
134
266
230
149
182
92
229
119
116
97
139
233
69
201
193
64
56
18
5
163
144
157
98
248
273
215
164
24
286
212
197
138
89
20
175
121
151
99
82
274
39
120
284
129
35
52
259
70
113
85
222
257
208
205
180
111
22
34
153
250
88
246
54
287
179
216
277
6
235
3
100
63
253
12
90
33
83
124
214
59
126
10
147
79
156
226
65
198
225
127
159
48
55
37
4
51
93
11
109
128
102
72
206
23
50
25
160
236
142
8
227
258
76
272
114
17
281
32
252
16
174
44
269
168
115
173
190
191
154
285
38
251
155
166
133
122
110
171
282
200
68
84
188
158
150
185
95
204
256

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
55
1 -0.68
10 -0.68
100 0.15
101 0.15
102 0.15
103 0.15
104 0.15
105 0.15
11 -0.68
12 -0.68
13 0.06
14 0.28
16 0.28
18 0.28
19 0.28
2 -0.68
21 0.28
24 0.28
27 0.66
28 0.28
29 0.28
3 -0.68
31 0.42
33 0.28
34 -0.28
35 0.42
38 0.14
39 -0.15
4 -0.68
40 -0.29
41 -0.15
42 -0.15
43 -0.15
44 -0.15
45 -0.15
46 -0.15
47 -0.15
5 -0.68
6 -0.43
7 -0.68
73 0.4
74 0.4
75 0.4
76 0.4
78 0.4
8 -0.68
82 0.4
83 0.4
85 0.4
9 -0.57
92 0.4
96 0.15
97 0.15
98 0.4
99 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
23
1 1 acceptor
1 1 donor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 12 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 36 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
4 22 26 30 32 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
039685D200000001

> <PUBCHEM_MMFF94_ENERGY>
90.6969

> <PUBCHEM_FEATURE_SELFOVERLAP>
116.805

> <PUBCHEM_SHAPE_FINGERPRINT>
10864689 126 18193276296028205134
11103572 95 18342175592060905817
11399939 17 17827362391159188268
12522641 24 18131066026971351000
14017579 51 18268995293751665041
14394314 77 18334017150946692879
15064986 96 17918280839501685253
15406563 190 17095796617084875052
15773879 343 18408609149309249685
15781502 237 18338796827394541899
21792965 39 18409455791249634539
57676310 18 18409163346293726186
86090 222 18335699426346338608
9831232 110 18408038525030362876
99344 41 18410569630065201841

> <PUBCHEM_SHAPE_MULTIPOLES>
896.81
32.24
6.93
1.57
35.28
4.89
-0.28
-16.75
6.35
-0.93
1.26
-2.4
-0.81
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1769.917

> <PUBCHEM_SHAPE_VOLUME>
528.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$