10362
 OpenBabel05082101303D

 29 29  0  0  1  0  0  0  0  0999 V2000
    1.1111    2.0725   -0.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036   -0.7457   -0.6710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2022   -1.9090   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3077    0.4020   -1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834   -0.2447    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -1.5558   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155   -0.1700    0.4590 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8022    0.8814   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    0.3574    1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997    0.7764   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    0.1354    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -1.1435   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -2.7388   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318   -2.3143    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    1.2501   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709    0.0531   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -1.0926    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -2.3220    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -1.5957   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -0.1427    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    1.2843    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    0.6779    2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373   -0.3991    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    1.7443   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538    0.9647    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    0.4099   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643    0.1797   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    1.1023    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309   -0.6303    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  6  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  1  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  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
M  END
>  <PUBCHEM_COMPOUND_CID>
10362

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
28
27
17
25
6
26
11
22
19
13
7
9
23
2
18
20
8
12
5
10
4
15
1
16
14
24
21

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
4 0.06
7 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000287A0000001B

>  <PUBCHEM_MMFF94_ENERGY>
34.5908

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18337108977585865811
12423570 1 9386607281276925247
12897270 3 10087639290887673947
13024252 1 15358241720019718354
137420 1 12370803687404664871
13839132 238 16271101305920481896
14993402 34 18410855468955479942
15775835 57 17632579314487525857
161256 15 18053666871879252846
16945 1 18409732871820621423
18534176 82 14476670983301517204
207724 885 18410292523492315066
21040471 1 18341899644232208583
21922407 69 18050290563400795257
23235685 24 18342450448186817914
241688 4 17834685893727929627
2748010 2 18048869702483411182
29004967 10 18187647964112945610
369184 2 17417804097377924122
5084963 1 18060150842055506895
528886 8 18338221709112442394
63268167 104 18271525290879971074

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.42
1.67
1.14
0.15
0.19
0.15
-0.7
0.7
-0.42
-0.26
0.26
-0.16
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.443

>  <PUBCHEM_SHAPE_VOLUME>
131.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
