368982
  -OEChem-05122414153D

 29 31  0     1  0  0  0  0  0999 V2000
    4.6006    0.6406   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622   -0.2412    0.1837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234    1.4092   -0.2496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279    0.8973   -0.2716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2784    0.5467   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -0.7290    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921   -1.8998    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078   -1.5303   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -0.6389    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603    0.7129   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005    2.1219    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -1.5716    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815    1.1743   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -1.1222    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006    0.2300    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    1.0994   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -2.7455   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -2.2106    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311   -1.4898   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -2.3173   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305   -0.0758   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    2.4075   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554    3.0101    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    2.3446    0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675    1.9764    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708   -2.6291    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    2.2296   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138   -1.8432    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256    1.6051   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 29  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
368982

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
2 -0.9
21 0.36
22 0.27
26 0.15
27 0.15
28 0.15
29 0.45
3 0.03
4 0.45
5 -0.33
6 -0.18
7 0.18
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0005A15600000001

> <PUBCHEM_MMFF94_ENERGY>
22.8814

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.773

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412259545183155240
10616163 171 18411983602077115542
10967382 1 18193838141547010621
11132069 177 18409161104352023992
11471102 20 18336822013762237798
11806522 49 18264484155912896663
12251169 10 18410014333938784409
12382932 28 18412263895889755888
12491281 212 18410018701862456993
12500047 106 18340761563903765401
12932764 1 17274811480524860366
13140716 1 18264489473092945891
13221675 6 18408322189696205622
13380535 21 18410300168291482758
13380535 76 18409166610352729130
14144814 61 18409166588824710011
14325111 11 18410292484426178652
14445660 50 18412268298242011137
14897335 6 18410289185880609428
15196674 1 18409729534557205318
15219456 202 18201164256232076006
15442244 35 18266176136899173970
15536298 74 18341331111375255278
15775835 57 18336268950697048128
16945 1 18265899236020279503
18186145 218 18265616485322224644
18522853 276 18410855481919541929
19422 9 18408323267843766698
19591789 44 15964854044715673574
200 152 18271232920141001399
20510252 161 18272655623551798569
20871998 184 18201440307002773463
21267235 1 18409456907155342498
21501502 16 18409444765351160650
2334 1 18408884035948526903
23402539 116 18271236205901694191
23402655 69 18339913840834220493
23463225 33 18335137587850228894
23559900 14 18199183997890255910
2748010 2 18409731720737815687
3312278 4 18412827988351989640
335352 9 18122061996758369886
4990 188 18130518461600540884
5104073 3 18409728435298675674
528886 8 18409442600893261482
53812653 166 18341326764768021232
57096353 35 18336827614389192118
6333449 129 18411133641081234343
69090 78 18412259515508553439
7364860 26 18195808702776524252
8809292 202 18042969959196454555
9709674 26 18411986874958272102

> <PUBCHEM_SHAPE_MULTIPOLES>
292.86
6.64
2
0.65
2.46
0.06
-0.01
-0.9
-0.22
-1.18
-0.13
-0.11
-0.02
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.255

> <PUBCHEM_SHAPE_VOLUME>
157.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$