13122
  -OEChem-10101914483D

 58 60  0     0  0  0  0  0  0999 V2000
   -8.1565    2.3965    0.9472 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368    2.8113    0.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148   -1.8624   -1.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -1.2305    0.3761 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407    2.2830   -0.6501 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    0.4667    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    0.3619   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    0.1444    1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687   -0.9798   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032   -1.2059    1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717    1.9296    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -0.4232    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -2.5026    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   -2.3514   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449   -0.9025    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -0.7479   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -1.3038   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817   -1.7063    1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4090   -1.5519   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691    2.6979   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137   -2.0311    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2042   -1.1882   -0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    2.9838   -1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2531   -0.2380   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0419    0.5223    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4451   -0.1080   -1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227    1.4123    1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4259    0.7818   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2148    1.5419    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    1.1564   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    0.5345   -1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797    0.1986    2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    0.9224    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -0.9275   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4791   -1.7912   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272   -2.0291    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -1.3402    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    2.6256    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    2.0862    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -2.8166    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567   -3.3083   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726    2.2948   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564   -3.3230   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   -2.1197   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911   -0.6583    2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466   -0.3895   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331   -0.3199   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -1.5802    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570   -2.0742    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259   -1.8019   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9002   -2.6549    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9756    3.6346   -2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6131    3.4847   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867    2.0439   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305    0.4571    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6330   -0.6885   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8591    2.0050    2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3542    0.8834   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  2  0  0  0  0
 16 46  1  0  0  0  0
 17 22  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 21  2  0  0  0  0
 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  2  0  0  0  0
 26 56  1  0  0  0  0
 27 29  2  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 28 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13122

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.19
10 0.27
11 0.3
12 -0.14
13 0.27
15 -0.15
16 -0.15
17 0.06
18 -0.15
19 -0.15
2 -0.57
20 0.57
21 -0.15
22 0.42
23 0.06
24 0.09
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.19
3 -0.57
4 -0.81
42 0.37
45 0.15
46 0.15
49 0.15
5 -0.73
50 0.15
51 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
6 12 15 16 18 19 21 rings
6 24 25 26 27 28 29 rings
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0000334200000003

> <PUBCHEM_MMFF94_ENERGY>
69.2479

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18343293760557092127
10670039 82 17988637438371529313
10675989 125 18409166610969745498
10906281 52 17387699542852361492
11578080 2 17387144255125604282
12107183 9 18410567353981149866
12516196 113 7997963592490539271
12596602 18 18113336449217382075
13073987 5 18264208182868699203
14118638 360 18191864750035549231
14840074 17 18260548935853212901
15064981 113 17131838616812317965
15081414 286 17749666398071691068
15183329 4 18201722838230078791
15238133 3 18060413633956258626
15276724 80 18334011675053606620
15357212 105 17605295053455461589
15475509 8 18339085874266726422
1577012 14 18271809047106860077
15840311 113 18187085053093818157
16112460 7 18410296912822823737
19958102 18 13398637160260831973
21033648 29 16660653989221868712
21774942 28 16701462239370864433
21792965 106 18202003205248328416
22149856 69 12468628396669390293
23081809 10 18342733057288317031
23569914 152 17415023273905798748
2838139 119 18336262358776641677
3004659 81 18343864411977698570
3610482 184 18270402814505240631
3633792 109 18130793356740380514
397830 11 17241056508518427249
4144715 1 18263091066317884683
437795 51 14562827559398382494
44880568 143 14620799275976695859
45266715 3 13830138282568264060
5104073 3 17894906390405290307
57724786 102 18260547865625121166
6328613 192 18411139168514344092
9658208 31 16805610308404918970

> <PUBCHEM_SHAPE_MULTIPOLES>
567.83
21.8
3.17
1.54
31.86
1.7
-0.01
11.05
0.67
-4.02
0.54
-0.47
0.05
-3.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1194.256

> <PUBCHEM_SHAPE_VOLUME>
318.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$