78067
 OpenBabel05082101303D

 32 32  0  0  0  0  0  0  0  0999 V2000
    2.3680    0.3000    1.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397   -0.0613   -1.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -1.4425    0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779   -0.8521   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -1.6558    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189   -0.6081   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -0.3310   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541   -0.4759   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492    1.4903    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    0.9866   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2426    0.8570   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775    1.7928    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957   -2.4058    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -0.7876    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    0.1098   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419   -1.5114   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -2.3515   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -2.1195    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035   -1.5435    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844    0.1236   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389    0.3571    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718   -0.9735    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -1.1300   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    2.0304    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    2.1237    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    1.7492   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517    0.5510   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2922    0.6655   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831    1.3378   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258    1.2995    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    2.1706    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186    2.6630    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  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 19  1  0  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 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
78067

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
16
60
23
63
12
8
42
5
15
34
49
55
2
39
57
35
28
62
6
43
61
4
22
13
3
41
47
32
53
45
11
64
9
59
58
33
21
46
51
30
20
52
24
19
48
18
14
7
31
44
17
50
40
36
25
29
10
56
26
38
27
37

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
10 0.28
2 -0.56
6 0.56
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
3 3 4 5 hydrophobe
3 7 8 11 hydrophobe
5 1 2 6 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
000130F300000010

>  <PUBCHEM_MMFF94_ENERGY>
12.0891

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.576

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18040712533038778522
10498660 4 18410004408638998829
11543360 7 17203599428519842973
11769659 78 9511458927108548787
12006461 19 8790882995303191445
122479 349 18261394472536016579
14123255 52 18335980879230683101
14123260 362 18409456886091728853
1420 369 8790588330878034309
14251710 61 10303805514945320341
14252887 29 12973877100988378224
15239191 94 9655575223275294085
15775835 57 18040996254140570195
1741750 31 18408602574078569779
177051 138 9655576318307292807
1798214 55 18334575720339478925
18186145 218 18412826850433569447
18915474 69 12247673906942023697
19107657 9 18260271836809398893
20281407 28 9079122175990387719
20281475 54 9151175376313721195
20645477 70 17203062832480962726
20671657 53 13326847834159264035
20767249 271 18408037416268981797
20767249 442 18260263062017178727
20767249 462 18261109686086623861
20871999 31 17274528924023578207
21119208 17 16845855689265724949
212847 35 18335419032614481880
21524375 3 18334569114680115475
21713013 43 15769482231919907157
22485316 2 9799693696943219575
23380061 81 17895474730669138146
23402655 69 17989490718706736108
23500284 214 18259991474419180507
23557571 272 18271253836531726879
251288 83 8862649175778560894
4028521 119 18343865515536328233
449060 23 10807939266828423839
548570 60 18408317791892424189
8199 26 18410012100835495313
94968 8 11167935883379045860

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.84
1.78
0.96
3.98
0.19
0
5.33
1.18
0.68
-0.35
-0.3
0.07
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
443.098

>  <PUBCHEM_SHAPE_VOLUME>
146.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
