234237
 OpenBabel05082101313D

 36 35  0  0  1  0  0  0  0  0999 V2000
   -1.0752    1.8332    0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -0.0250    0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173   -1.7114   -0.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    1.2224    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    0.8455   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    0.9895    1.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8956    1.1151   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262    0.3474   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -0.4828    0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -1.1673   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -0.7877    1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192   -1.8759    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380   -0.6086   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046    0.3056   -1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    2.2807    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717    0.6384    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    1.4432   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -0.2005   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    1.2704    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069    2.1887   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107    0.8441   -2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    0.7176    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225    0.5706   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663   -1.1295    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728   -0.7503   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160   -1.4308   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   -1.5444   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -0.5123    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -1.8621    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054    2.7526    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -2.9580    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169   -1.5466    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455   -1.6769    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    1.2425   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638    0.4937   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587   -0.1682   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  1  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
234237

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
513
49
938
71
12
351
8
152
930
902
797
308
853
870
876
35
31
1
149
13
403
807
620
25
267
903
463
926
7
311
210
425
192
33
42
490
223
278
32
293
696
174
247
520
763
201
4
866
276
46
678
445
2
34
916
117
118
16
751
243
240
17
14
392
82
422
131
85
588
205
496
114
361
20
770
185
567
774
453
146
150
94
305
81
166
43
568
30
378
395
231
10
420
508
15
190
867
498
371
364
514
525
565
393
798
60
173
470
877
18
138
892
266
603
72
522
622
292
234
558
22
627
123
148
406
786
128
169
77
151
56
135
404
101
560
918
923
295
306
136
250
319
181
587
285
255
802
501
615
661
172
249
681
450
233
70
726
45
554

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 0.28
13 0.66
14 0.06
2 -0.43
3 -0.57
30 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 3 acceptor
5 4 5 7 8 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000392FD00000031

>  <PUBCHEM_MMFF94_ENERGY>
12.2885

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18340209596149967795
10149128 111 11602816925894554190
11031198 65 13912598377243185288
12410352 35 18343297050908527406
12670545 2 17822284652945749962
13237642 15 13470684854145687750
13549 16 17967531280929480925
13897977 13 9583524204774540571
14123260 362 12324241680502305957
14251752 14 18341608171479117733
14251764 30 17976821218863577759
14787075 74 13038606484044195070
15880784 105 12175626187160374085
17834072 14 17988920063608164622
17834072 8 17530963553496820166
1798214 20 18342455958640635646
18186145 218 16660364809163629000
19107657 9 11674875623786634382
200 152 18412545396936931060
20621476 91 14476372964258742143
20645477 70 18040729073458819978
20653085 51 15864361306025139797
20671657 53 17917427674582234585
20742870 56 17530684303819473642
21501925 9 16128658573809446104
22485316 2 18201440306691400304
22959321 60 13038910997341474138
23253445 4 12463567404923881023
23532345 42 16128657461776718248
23559900 14 18261958552630644560
23590187 138 10737581522099149118
251288 83 16128651968708758058
32948 21 16732981990564746790
4990 188 17095241449173927370
5161694 15 16877950446818752170
59345606 31 18272089396438252622
603831 33 18269009703303171764
633830 44 16588022437250360413
76465 3 18202559579558514318
9882013 296 10807932673958490591

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
9.21
1.76
1.34
1.56
0.23
-0.03
3.77
3.33
1.16
-0.01
-0.76
-0.05
-0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
499.539

>  <PUBCHEM_SHAPE_VOLUME>
170

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
