62334
 OpenBabel05082101303D

 36 36  0  0  1  0  0  0  0  0999 V2000
   -1.4267    0.2239    0.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956    0.9302   -1.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -0.2421   -0.2716 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5901   -1.7429    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    0.5759    0.8284 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1090    0.2067   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    2.0791    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143    1.7084   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    2.5128    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853   -2.4589   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -2.3136    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -1.9757    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.4562   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622    0.0400   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -0.0694   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    0.4178    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830   -0.2792   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    0.0233    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    2.6184    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    2.4410   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    1.9482   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    2.0011   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605    2.3812    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    3.5808    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -3.5377   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -2.3163   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -2.0926   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025   -1.9212    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -2.2499   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516   -3.3932    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159   -3.0449    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071   -1.8584    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368   -1.4868    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085    0.6164    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093   -1.0306    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255    0.2374   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  1  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62334

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
16
21
6
8
4
9
24
15
18
13
11
1
7
2
20
25
19
5
10
23
17
14
22
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0000F37E00000015

>  <PUBCHEM_MMFF94_ENERGY>
58.9807

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409164445625655228
12138202 97 17977948213147570404
12423570 1 18191556762282982504
14251711 518 16894284490623176994
14614273 12 17404311084166609220
14761567 1 18046662007805095310
14817 1 15337973258185411173
15001771 113 17907300944524652909
15490181 7 18195805399756275889
15775835 57 18336829809064752045
16945 1 18410582785544721952
17954114 43 18337370712924597997
20645476 183 17606978449208471100
20645477 70 18411129218019397671
20711985 344 17329418961941997432
21501502 16 17763456618846506628
21524375 3 18263359351111600325
22112679 90 17771073700069079937
22344851 341 18054779843612677106
23388829 49 18196650683980508386
23419403 2 17189320113664605727
241688 4 17690004435973671922
25 1 18410300232779523049
257057 1 17759229700669277818
2748010 2 18051431848212924880
3060560 45 18338223990183513421
528862 383 18410285904699759551
7364860 26 18340199696477170993
81228 2 17184459361720691281

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
3.38
3.07
1.11
2.1
1.19
0.03
-1.52
-0.63
-1.36
0.12
0.18
0.2
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
552.271

>  <PUBCHEM_SHAPE_VOLUME>
162.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
