119800
 OpenBabel05082101313D

 31 31  0  0  1  0  0  0  0  0999 V2000
   -2.2883    0.2787   -0.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -1.5832    0.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362    1.2645   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -0.1911   -0.6270 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0732    1.2615    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441    0.2829    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590   -1.2268   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    1.7689   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423    2.2623   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -0.9946    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -0.6025    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -2.5258   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597    0.0052    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -0.2200   -1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    0.9872    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    2.2680    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013    0.0516    2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631    0.7658    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420    2.7613   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262    1.1057   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985    1.8489   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549    3.2890   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178    2.2103   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    2.1736    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238   -1.7567    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -3.0460   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840   -3.2055   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956   -2.3400   -2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -0.9687    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608    0.7787    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797    0.0386    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  6  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 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
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
119800

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.29
11 0.66
12 0.14
13 0.28
2 -0.57
25 0.15
4 0.2
6 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0001D3F800000004

>  <PUBCHEM_MMFF94_ENERGY>
29.5584

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412535522590898219
12423570 1 9171274238257573042
12524768 44 18340481167016613015
12725867 57 18340494356818708397
14817 1 15076827499963936808
15490181 7 17545609310303281645
15501101 241 18272367516786801915
15775835 57 17774434009519552865
161256 15 18198904703891463062
16945 1 18057301934339642276
17990270 104 18261960768163479459
20511035 2 18192423284772438098
20588541 1 18341332188990196346
21040471 1 17981888854162636380
23559900 14 16900736416925525806
241688 4 17760376491307357312
2748010 2 18267586994795300631
430814 3 16883859432454012580
528886 8 18265630938019167932
68250623 7 17534067646773542112
68419 9 17328571229997752364

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.4
2.42
1.2
3.11
0.18
0.01
0.37
0.88
-0.68
-0.73
-0.61
-0.14
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
513.586

>  <PUBCHEM_SHAPE_VOLUME>
150

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
