61294
 OpenBabel05082101303D

 50 49  0  0  0  0  0  0  0  0999 V2000
    0.0412    0.0311    0.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -1.9119   -0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9516    0.4332    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -0.2633    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661   -0.5288    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205    0.5220   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   -0.2199   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    0.7057    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.2203    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   -0.4578    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3358    0.7560   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924    0.2544    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8222   -0.0354   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507   -0.7315    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6722    0.0146   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152   -0.6946    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0004    0.9254   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8456    0.9804   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    1.1843   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    0.9751    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081   -0.9844    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3464   -0.8400   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245   -1.2698    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8222   -1.0767   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331    1.1798   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825    1.1596    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2031   -0.8442   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2329   -0.8919    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3822    1.4482   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4969    1.2514    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    0.8006    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    0.9515   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -1.1337    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759   -1.0882   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2733    1.4168   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2777    1.3925    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993    0.9447   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319    0.8277    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9523   -0.7619    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8143   -0.5971   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830   -1.4321    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708   -1.2950   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7320   -0.6594    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7469   -0.6047   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9167    1.6442   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9380    0.3748   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0562    1.4829    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8337    1.6503   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8184    1.5914    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7910    0.4291   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  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 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61294

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.06
14 0.28
16 0.66
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 17 hydrophobe
1 18 hydrophobe
1 2 acceptor
3 3 5 9 hydrophobe
3 4 8 13 hydrophobe
3 6 10 12 hydrophobe
3 7 11 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
0000EF6E00000001

>  <PUBCHEM_MMFF94_ENERGY>
-1.0894

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.551

>  <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 14923945652076116937
11638347 137 15285353998897560600
14123256 10 17775003483966140033
14251764 18 18260544519761363714
14251764 46 18410573985151451140
14344974 52 17632289124768905289
15510794 2 18410016532762229538
155225 1 18410575080468747657
15690457 1 9583519811281355504
18006028 8 10665229250608263087
18335252 98 11386360439958814824
21095086 128 9511465520231507924
21150785 3 15626224615262822364
22224240 67 15068342323760888097
232437 2 18342175565832101166
23521765 1 18341894090834051074
23581129 1 18409448085244634496
246663 6 9439403536109073989
335352 9 18343863337708269421
33684 2 18410855455838469248
4325135 7 17704071789792973725
5283156 175 10663820784908057024
59521099 67 13901902337483293162
59521270 166 12247688149908094049
59682541 35 16732706056064303257
67123 10 18410855468718096391
8209 1 18410855460128161792

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
36.64
1.05
0.61
6.01
0.2
0
-13.56
1.52
-0.22
0.01
0.02
-0.01
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
651.831

>  <PUBCHEM_SHAPE_VOLUME>
229.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
