5367687
 OpenBabel05082101313D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -1.1843   -1.9671    1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435   -3.2624   -0.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    0.6903    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    0.0142   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    2.2057    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731   -1.5018   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425    2.8860    1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480    0.3271    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -1.8722   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -1.0968    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009    1.2886    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153    1.9759   -1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    2.0227   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886    2.9973   -1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646   -2.1746   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -2.5329    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    0.4778    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258    0.2826    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    0.4479   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    0.2252   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    2.6138   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292    2.4393    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304   -1.9253   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -1.9415   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175    2.7004    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    3.9680    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    2.5215    2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    0.6433    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065    0.3422   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093   -1.4433    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476   -1.1530    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153    1.3978    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298    0.9756   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    2.2061   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392    2.7085   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647    2.9818   -2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556    2.7834   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716    4.0112   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  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  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 15  3  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367687

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
268
194
121
474
638
13
187
591
655
85
510
553
306
26
255
356
570
22
527
556
3
517
285
380
173
610
98
426
41
369
279
124
5
286
254
76
47
485
566
18
185
184
89
611
190
453
585
407
467
99
15
202
497
74
84
494
388
569
153
157
249
363
31
143
600
501
629
222
10
198
35
39
433
29
484
7
92
88
540
536
44
119
617
373
631
2
646
599
33
36
262
637
277
505
179
1
389
208
457
93
73
110
6
123
216
471
8
59
213
53
565
358
205
106
16
294
243
499
127
46
195
162
350

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.28
11 -0.29
12 0.14
13 -0.29
15 -0.1
16 0.83
2 -0.57
32 0.15
35 0.15
6 0.2
8 0.14
9 -0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
1 7 hydrophobe
5 3 4 5 6 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0051E787000000C2

>  <PUBCHEM_MMFF94_ENERGY>
11.4856

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 17762350510655801884
12100795 323 18336543940590335220
12403259 226 18191598440767396731
12769317 202 17612871500668082725
14123250 116 18059850679771329357
14957384 54 18262504945189247410
18219364 16 18121523283247182803
19930381 70 18341897338278278897
20765182 5 16465018186346746212
21524375 3 18191033309034094067
21639500 275 18124029031739968711
23590187 86 18337115566144910068
238 59 18048294679393089557
3187 122 17899702550625560115
3524813 1 18337403651144848064
8050 44 18341615944646990074
81228 2 18118688948503221675

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.54
4.53
1.52
1.65
0.31
0.01
-4.36
0.09
0.07
0.17
-0.31
-0.89
2.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
593.243

>  <PUBCHEM_SHAPE_VOLUME>
197.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
