131751535
  -OEChem-03252309093D

 75 78  0     1  0  0  0  0  0999 V2000
    7.6204    1.6870    0.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -0.9706   -0.5907 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1447   -1.0928    0.7200 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6613   -1.0939    0.5040 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0828    0.2117   -0.2314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0913   -1.0633   -0.0134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3055    0.3832   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    0.2405   -0.5133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4979   -2.2811    1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    0.5083   -1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -2.1835    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -1.2075    1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887   -2.1114   -1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -1.2982   -1.0135 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4254   -0.2211    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447    1.7044   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506   -0.8495    1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -0.6875   -1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090    0.0655    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    1.9492   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2091    1.5263    0.4194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6006   -1.3715   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161   -0.1874   -2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9575   -0.1132    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0024    0.7153    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2737    1.9702    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9807    0.3962   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    2.1411    2.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3499    3.2337    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -0.2106    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -1.9628   -0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    1.0330    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -0.1218    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    1.2041   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    0.5472   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -2.2342    2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763   -3.2312    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057    1.5251   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708   -0.1619   -2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -3.1515    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -1.9409    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -2.2360    2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -0.5590    2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7063   -3.0881   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -2.2061   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153   -1.9451   -2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -2.2569   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    2.3903   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    1.9962   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571   -1.1335    2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -0.3228   -2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -1.7083   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0971   -0.7584   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3565   -0.1809    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4200   -0.5885    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134    1.4189   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505    3.0125   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    2.1655    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261   -2.2051    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3365   -1.6259   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    0.8080   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -0.1690   -2.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -0.3693   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825    0.0893    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948    2.6223    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2504    1.8385    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1679   -0.6746   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9590    0.8380   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6319    0.8102   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260    2.2925    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4794    3.0270    2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2358    1.2923    2.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5441    4.1153    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4109    3.4008   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1559    3.1696   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 17  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 21  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 21  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 24  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  2  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751535

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
12 0.14
15 -0.28
17 -0.29
19 0.14
21 0.28
22 0.14
24 -0.29
25 -0.28
26 0.14
27 0.14
50 0.15
64 0.15
65 0.4
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 23 hydrophobe
1 27 hydrophobe
3 26 28 29 hydrophobe
5 2 3 6 9 11 rings
6 2 3 4 5 7 10 rings
6 4 5 8 12 15 17 rings
6 8 15 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
07DA5E6F00000006

> <PUBCHEM_MMFF94_ENERGY>
88.2509

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.767

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16225764146624351412
10554248 39 17986943051850229679
10674148 151 18410299104125972198
10693767 8 11887676152172594092
10906281 52 18114754818990561038
11456790 92 18260542343068026912
11578821 258 18051412062207239944
11646440 116 16877657976936936092
117089 54 10446199959272947117
12011746 2 14907907115175792142
12035758 1 15864073178022456873
12236239 1 18409443713216217378
12422481 6 17969499312797238661
12596602 18 18261113006180779059
12633257 1 17749108919911814135
12788726 201 18341895181951553664
13167372 99 18409729556269425256
13540713 5 16662912489211454934
13690498 29 16128079179249110815
13782708 43 10953733422013361316
13914758 101 17917997157449853790
14251751 18 10809353256504736989
14251764 18 18187079602664469687
14251764 30 11241967096551873743
14394314 77 18333450924403619133
14765038 42 17967535700793615944
14790565 3 18333453136226568541
14849402 71 18115310110506220813
15082195 135 17275111643411094440
15163728 17 17988091002103429383
15188451 53 11963392964241905547
15238133 3 18342170077296271128
15475509 8 18191042135228453974
15840311 113 18262522468924911461
17913733 40 17458344113681396547
18222031 100 11959734854417299806
19958102 18 14907908162520110660
20775438 99 11094438977086383580
21033648 29 17704061923957689514
21033650 10 17275105038015006915
21130935 74 18114177549326674642
21267235 1 17168132400950619978
21424621 283 18412545405384545075
21521239 73 12319731466767841453
21623969 137 16081089272690974465
21756936 100 18410572916316790503
21781051 124 14490475245342393530
21781055 127 18187373130369374364
22122407 14 18336274542903204217
22393880 68 15051722119017569143
23559900 14 14117513294329012706
23569914 152 14185111037128942629
23569914 2 17198776918670802241
2838139 119 18201154446616546361
3178227 256 16370722639445812480
3680242 22 17313651729577836328
3918712 181 18130504137722143881
392239 28 16877661283802953203
397830 11 13840559517815517077
4093350 32 18413669111433900994
4098825 35 17989210313598713302
4340502 62 14996275916650489802
445580 204 18341896302747892864
44802255 64 17417816196211010158
46194498 28 15840400757855394459
465052 167 13262397769795481046
5104073 3 17386563703984546632
5385378 56 17895191074123510578
59755656 215 14764353751534374118
6328613 192 18409166631885562137
636775 72 18340484581727285880
7226269 152 18341895182294249993
999808 66 14201392785463760096

> <PUBCHEM_SHAPE_MULTIPOLES>
590.94
18.29
2.58
1.84
4.15
0.96
-0.06
15.45
-2.69
2.25
-0.59
0.28
-0.25
-2.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1229.699

> <PUBCHEM_SHAPE_VOLUME>
336.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$