17092
 OpenBabel05082101303D

 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.8653    2.8579   -0.6939 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -2.0195   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746   -1.8657   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -0.8530   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.8455    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115   -1.0201   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649   -1.7523    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    0.1279    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799   -0.5197    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    1.4789   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994    0.8296    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322    2.6198    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952    1.9618   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -2.9587   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -2.1043   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -0.9457   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272   -2.6973   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    0.0647   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447   -0.7800    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -2.7628    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -1.0132    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -1.9674    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.0658   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910   -2.6510    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -1.7687    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    0.1191    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399   -0.0299    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705   -0.5788    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -0.5709   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475    1.4849   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.6847   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    0.9036    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404    0.9050    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317    3.5769    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1382    2.6626    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4101    2.5017    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17092

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
448
47
78
122
518
453
10
267
84
198
56
89
63
12
526
149
371
22
15
87
11
102
391
43
443
228
478
85
420
275
103
112
155
524
72
342
106
317
512
404
497
295
364
14
154
517
4
213
329
203
184
334
427
80
205
249
45
174
208
358
430
298
225
379
25
450
299
144
81
469
82
29
500
383
278
436
91
451
7
117
8
201
196
77
67
471
511
376
325
262
314
432
75
301
514
62
480
470
5
204
310
516
185
239
32
312
165
222
459
439

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
11 0.2
13 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000042C40000002F

>  <PUBCHEM_MMFF94_ENERGY>
0.8137

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
122479 349 18410011013770919566
14123255 52 18191022314091337401
14251764 38 18412259502201937685
14957384 54 18335974290513636866
17834072 32 18338798910015628969
18915474 69 10375875190694454034
20281475 54 9007055785733090494
20621476 13 18268144249775477404
20621476 30 8645122959877699632
20645477 56 18338814324922396635
21095088 737 18127955593905623061
21652331 79 18267870668853406042
21734292 116 17690845979176953104
22182937 141 18339653239467185601
23503958 25 18264511592264093342
27216 239 18336548304281830427
43658 37 18119526536415189005
8050 44 18340774745400918419
8199 26 18269275845251604868

>  <PUBCHEM_SHAPE_MULTIPOLES>
262.55
9.35
3.41
0.88
4.23
1.97
0
7.7
0.71
-1.22
-0.41
-0.21
-0.14
1.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
471.84

>  <PUBCHEM_SHAPE_VOLUME>
167.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
