118111
 OpenBabel05082101313D

 31 32  0  0  1  0  0  0  0  0999 V2000
    4.1900    0.5902   -0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360   -0.3079   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117    1.0580    0.5648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7427   -0.7517    0.4415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0929    0.1877    1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    1.9269   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989   -0.2238   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -0.3024   -1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189   -1.0484    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284    1.0810   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -1.1462   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.2049    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358    0.1415    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    1.6265    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -1.8112    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -0.2378    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    0.6628    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    2.7522    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    2.3635   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526    0.1896   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287    0.2021   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567   -1.3278   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612   -0.5562    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664   -2.0761    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092   -1.1229    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    1.5527   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350   -0.8130   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -2.1520   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161   -1.5802    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872   -1.8937   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    0.7576    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  1  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 20  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
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118111

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 -0.29
11 0.14
12 0.06
13 0.45
26 0.15
31 0.06
4 0.12
6 0.14
7 -0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001CD5F00000008

>  <PUBCHEM_MMFF94_ENERGY>
36.7956

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 9151179761812615635
11132069 177 17774992523083026066
12186901 62 15338854048635423576
12423570 1 14368876337105195491
12716758 59 8286188423184850557
12932764 1 18196103152922970878
13024252 1 16370731396308882069
13214271 11 18412827984231089053
13296908 3 18187366493552794250
13693222 15 18408886209455147466
14943859 89 16081358619160050149
15775835 57 18131352994867633304
16945 1 17846204583820214823
18511873 20 10737280234301021934
200 152 18341878685029148630
20201158 50 17821729455070395202
20525323 117 18342736278096849341
21296965 67 18335139817106969547
21501502 16 18268424634056815530
21524375 3 16960978692663605893
23236772 104 18343587321640201963
23388829 49 18342456001463688596
23402539 116 18336255812640191487
23559900 14 17531232930199459122
2748010 2 18194413194676132855
296302 2 17385443232737088932
369184 2 18335703775961058586
74978 22 8934706787033261678

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
5.24
1.47
1.22
4.45
0.4
-0.01
-0.8
0.33
-0.17
-0.09
-0.63
-0.04
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
543.07

>  <PUBCHEM_SHAPE_VOLUME>
151.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
