14228
 OpenBabel05082101303D

 44 43  0  0  0  0  0  0  0  0999 V2000
   -0.6467    2.0518   -0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899    1.7297    1.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494    0.9900   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747   -0.0804   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248    0.9180   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -1.4872   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589    0.4645   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    1.9946    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    0.5735   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5673   -0.9713   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -1.7361    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772    2.0133   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1138   -1.9038    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295    1.8955    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932   -3.1214    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831   -3.3307    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333    0.9422    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    1.9715   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1601    0.0329   -1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    0.0601   -2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -0.0517    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    1.0102   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679   -1.6721   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722   -2.2111   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4534    0.8821    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685    1.0726   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286    0.1794   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955   -0.0344    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    1.9061    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    2.9986    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253   -1.3659   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6634   -0.9541   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665   -1.0213    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351   -1.6261    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    2.4519    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318    2.6357   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035   -1.5464    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229   -1.9255    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742   -3.8988    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -3.2442    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341   -3.2803    2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -3.9809    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6754   -3.3800    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743   -3.7265   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14228

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
316
164
52
177
38
505
292
8
73
493
4
60
329
66
15
521
34
440
30
196
55
24
517
284
474
262
539
2
462
144
28
205
253
5
358
245
234
25
208
216
364
62
37
298
522
3
54
163
280
117
221
479
17
261
175
506
12
232
16
9
46
540
203
481
193
396
13
545
10
490
127
401
133
105
498
497
115
227
323
101
471
286
420
152
350
256
47
388
77
134
110
282
248
421
394
355

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.28
14 0.66
2 -0.57
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 16 hydrophobe
1 2 acceptor
3 3 5 8 hydrophobe
3 4 6 11 hydrophobe
4 7 9 10 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
00003794000000A4

>  <PUBCHEM_MMFF94_ENERGY>
4.815

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.464

>  <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17836089966779372718
11796584 16 18339927021598274004
12403259 118 9583234998750961956
12596602 18 13758060892862174383
12824470 246 18342745100023355816
13103583 49 17487924356818777331
13255334 9 18410857706623034511
14251731 5 18339646745334338839
14251751 18 18335130990801866794
14251764 30 17968956308941368635
14480069 147 17822583715602736491
14957384 54 10663832835974509525
19734167 9 15410598333583770438
20403669 9 18343022190160074447
20626108 58 18190171296687151472
21054139 6 18261684727185425574
21315759 227 18336819823456037326
235170 7 17313375772848241279
3057174 1 13479124683846942369
312425 83 17095242488614153118
316301 35 18338792420114212506
445580 102 18412546487680107919
556388 4 18408602573988814290
633830 44 16009322984968731532
6433294 58 18410292544740908774
7062679 13 18410292557825952551
88748 71 18262802856599909834

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
11.68
3.83
1.22
2.98
2.62
0.21
11.24
-1.97
0.72
1.23
-0.67
-0.17
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
579.728

>  <PUBCHEM_SHAPE_VOLUME>
201.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
