69749
  -OEChem-04252408203D

 38 38  0     0  0  0  0  0  0999 V2000
    0.0943    2.1318   -1.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124   -1.8967    0.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918    0.6824    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -0.7173   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    0.5776    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    0.3867    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    2.1598    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -0.1595    2.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104   -0.3984   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078   -1.8855    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -1.1757   -1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    1.1340   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -0.6227    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898   -0.9038    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    0.8531   -1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -0.1659   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    0.8071    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    1.4033   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    2.9040    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464    2.3448    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    2.3878    2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652    0.0551    3.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069    0.0762    2.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -1.2359    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    0.4141   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -0.0924   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436   -1.2691   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659   -1.5595    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2303   -2.6793   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -2.3522    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -1.9703   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299   -0.3629   -2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -1.6073   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -1.2241    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    1.4197   -2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443   -0.3748   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    2.5265   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -1.9527   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 37  1  0  0  0  0
  2 14  1  0  0  0  0
  2 38  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69749

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
12 0.08
13 -0.15
14 0.08
15 -0.15
16 -0.15
2 -0.53
3 0.14
34 0.15
35 0.15
36 0.15
37 0.45
38 0.45
6 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
3 3 7 8 hydrophobe
4 4 9 10 11 hydrophobe
6 6 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0001107500000001

> <PUBCHEM_MMFF94_ENERGY>
67.0301

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18269250444330609872
12423570 1 15071762998971840328
12633257 1 13541649499129192335
12716301 132 16413823429922676731
13299463 15 17750805534766695075
13898156 1 18057914439604905144
14115302 16 18336817663256090807
14817 1 9796841726820850769
15906896 17 18053129262248676689
16945 1 18260263057896414605
17834072 14 15769764763484926373
17844478 74 14979959146914372408
18186145 218 16370719305775503511
19765921 60 17550674751793411372
20361792 2 17703232926760892551
20711985 344 17559975263170677569
21731516 1 17703236233785698043
21947302 44 16951402298667479396
22112679 90 17630076903105570953
22344851 341 16909184505245943809
22802520 49 15285645390911468306
23114952 82 16443361866170476846
232386 152 17988922292506488662
23419403 2 17555406813568756929
23559900 14 16916514632031499428
25 1 15647606736299666941
2637199 183 16806711877574886205
2748010 2 16093518418714745288
3323516 105 17531813575112334155
549884 4 16805586076051377501
5845 1 14355559683350333585
77492 1 18340502092012662216
81228 2 17202782409654805081

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
4.76
1.99
1.85
0.03
0.95
-0.01
-3.03
0.7
-0.97
0.1
0.57
0.1
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.18

> <PUBCHEM_SHAPE_VOLUME>
184.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$