6432312
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
   -1.2013   -0.7368   -0.3659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8342    0.4552    0.5898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4816   -2.0206    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415    0.3043    1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -1.8962    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -0.5135    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -0.4796   -1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634    1.8083   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952   -0.9723   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -0.0344    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    2.4494    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730    2.4078   -0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612   -1.2693    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    1.3425    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   -0.8448   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    0.4715    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -2.8879   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -2.2640    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729   -0.2756    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    1.2596    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   -2.1626   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -2.6336    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159   -0.2214   -1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -1.3746   -2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372    0.3263   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722   -0.8914   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593    1.8616   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425    2.5427    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    3.4561   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    3.3890   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    1.9497   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4351   -1.4213    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -1.3728    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047    1.2600    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    1.9110   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132    1.9629    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509   -0.5620   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803   -0.6523   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082   -1.9254   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  1  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  1  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  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  2  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 27  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
 13 32  1  0  0  0  0
 13 33  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
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6432312

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
4
7
10
1
5
3
8
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 -0.28
11 0.14
12 -0.3
13 -0.3
14 0.14
15 0.14
2 0.14
26 0.15
30 0.15
31 0.15
32 0.15
33 0.15
4 0.14
5 0.14
6 -0.28
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
3 10 14 15 hydrophobe
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0062263800000004

>  <PUBCHEM_MMFF94_ENERGY>
50.2955

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18336261335720012778
10863032 1 18265053535315964638
10967382 1 18121780800801435416
11132069 177 18201996663754049426
11206711 2 18340484478446714022
12186901 62 18269288884308092294
12423570 1 8541455990723766903
12524768 44 18054212491491707834
13024252 1 11818994084385067630
13132413 78 18411989078703359961
13140716 1 18338791200649494928
13299463 15 18271802398128103794
13380535 21 18123758560247917891
13380536 127 18261376837315676264
13538477 17 18043240245740745264
14614273 12 18116132412053951596
15775835 57 18193845838434464188
16945 1 18272357707071110795
17844478 74 18411985775282737275
193761 8 18122059797661449403
19868273 325 18334298651856847580
20511035 2 17624670398246992171
20525323 117 18340189869597292040
21501502 16 18192989309996562651
22802520 49 18271244902857014502
2334 1 18410568474840357288
23388829 49 18338237175669567829
23402539 116 18267285694782424918
23419403 2 11433838773221551848
23557571 272 18343032094834687196
23559900 14 17985827035375654638
25610 137 18334579095819653275
2748010 2 18339631283156583112
353137 74 18335971052008036240
528886 8 18195519513916789210
53812653 217 17986934315601919127
5845 1 13360913384315403593
589210 1 18050005489268286555
7364860 26 17475793633638670897
81228 2 18408601482782148464

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.77
2.56
1.14
2.06
1.19
-0.27
-0.62
0.18
-1
-0.13
-0.12
-0.09
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
617.809

>  <PUBCHEM_SHAPE_VOLUME>
183.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
