132326952
  -OEChem-06192423313D

 34 35  0     0  0  0  0  0  0999 V2000
   -2.8051    2.3693   -0.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -1.9385   -1.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757   -0.6431    0.6071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    0.6387    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    0.9540   -1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594    1.7662    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.5241    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085    1.2706   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558    2.0756    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025    0.2279    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    0.7166   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666   -1.8238   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924    0.1243    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    0.6129   -1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562    0.3167   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997   -2.9818    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044   -4.2098    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    0.1608   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    1.8610   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212    2.6831    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659    1.5233    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    1.5581   -2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    0.4046   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432    1.2455    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575    2.9530    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -0.6558    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    0.0678    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283    0.9373   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576   -0.1080    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.7599   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    0.2350   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -2.8202    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690   -5.0496    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735   -4.4147   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132326952

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
13
4
10
8
7
14
12
9
15
3
2
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 -0.15
11 -0.15
12 0.62
13 -0.15
14 -0.15
15 -0.15
16 -0.14
17 -0.3
2 -0.57
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.73
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.44
7 -0.14
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 3 donor
6 1 4 5 6 8 9 rings
6 7 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07E3262800000001

> <PUBCHEM_MMFF94_ENERGY>
48.3313

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17977940194290323127
11322862 65 18339377282953997791
11578080 2 17610312198122795845
121448 382 18271230652071214613
12500047 106 18410851045587635736
12553582 1 17832149694334499602
12788726 201 18190180272404221058
13538477 17 18187922945188697434
13681431 1 17184189981429947135
14181834 199 17117731684790274653
14617773 55 17750795639346609432
14817 1 18270133433655229830
15279307 12 18186515484622303834
15309172 13 18262521368638135321
15852999 172 18341890741065613190
15906896 17 18341608243733867599
16752209 62 18335126635741925683
16945 1 18336545027026351331
18186145 218 18058727983889334764
18534176 82 18201723976697105532
18915476 22 17613423455610741125
20361792 2 17690842680330450342
20645476 183 18261110747022589206
20711985 344 18265615566194240622
21524375 3 18128248982889354413
22112679 90 17689187876685997563
23419403 2 17128154363642529179
23557571 272 18198620132887170064
23559900 14 18272090471145089928
2748010 2 18121242916456696391
298252 57 16809778453600361373
305870 269 17980195288381224401
3071541 236 18411410717900709594
3250762 1 17908402999000402305
458136 41 18050584953692500217
576247 118 17837495519688813702
5845 1 17199669911047917671
633830 44 17844251726547349929
6992083 37 18040149604807964244
7364860 26 17551226268701762977
74978 22 18409729573681688716
81228 2 18268707388733430899
9981440 41 17272537708301911848

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
4.77
3.6
1.37
4.5
4.05
0.05
-1.09
0.12
-4.92
-0.36
0.25
-0.43
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.145

> <PUBCHEM_SHAPE_VOLUME>
185.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
