27892
 OpenBabel05082101303D

 36 35  0  0  1  0  0  0  0  0999 V2000
    1.1312   -1.3895    0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -0.8069   -1.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279   -0.6496    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723   -1.3604    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912   -0.5883   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -0.6359    0.0929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4637    0.0844   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    0.7856    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4017    1.4978   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -0.5882    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -0.9275   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    0.8686    0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    1.8866   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053    1.8235   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249   -1.2037    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    0.3468    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768   -2.3850    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505   -1.4722    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232   -0.0303   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -1.6012   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -0.6526   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    0.1191   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1888   -0.5059   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    0.9226    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648    1.5052    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    2.0764   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448    2.0158   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680   -0.8049   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -1.2605    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0383    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    1.0911    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803    2.8584    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633    1.6746   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    1.7077   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    2.8694    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    1.8232   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  6  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  2  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
27892

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
592
362
90
35
757
588
9
363
289
7
241
416
99
161
4
431
16
712
79
634
468
14
234
334
3
335
466
456
569
43
308
42
461
485
673
604
713
311
67
28
593
174
59
229
632
124
19
585
739
33
193
754
499
261
454
558
631
279
316
227
205
403
207
39
537
554
111
276
720
87
31
449
655
32
357
303
268
509
26
747
13
473
582
140
750
727
277
15
459
741
327
5
110
50
185
576
34
122
27
163
586
661
94
57
195
228
103
88
101
135
93
652
22
250
89
251
71
127
100
526
396
68
191
663
224
73
212

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.06
11 0.66
13 -0.3
2 -0.57
24 0.15
35 0.15
36 0.15
6 0.42
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 9 hydrophobe
4 3 4 5 7 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>
00006CF40000016A

>  <PUBCHEM_MMFF94_ENERGY>
22.4655

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.382

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 17489580186764669527
12654215 9 18409450297463989384
13675066 3 14418120825202079975
14251717 144 18060136556915250102
14993402 34 16917069996439594943
15239191 94 9511467718669161969
15375358 24 18410571812008801841
17834072 14 18411418418851093249
17834072 33 18060126679128779645
18186145 218 18187082823805422151
200 152 17346595248970252714
20112054 60 18187368740157936593
20233049 118 17822284661303283317
20606313 2 18412823620549753496
20645477 70 17917716759966953679
20671657 53 15769771356075207355
23402539 116 18342163462904443838
23402655 69 18201997712190163085
23557571 272 18264500644207910871
23559900 14 18408041789110425466
2748010 2 18267042711023371002
296302 2 18412263973193983273
449060 62 18412824720325073480
81228 2 18193009122543685585

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.99
1.84
1.05
5.18
0.66
0.19
2.35
0.7
-0.39
-0.02
-0.31
-0.21
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
514.613

>  <PUBCHEM_SHAPE_VOLUME>
172.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
