82313
  -OEChem-04192415023D

 30 30  0     1  0  0  0  0  0999 V2000
   -1.2324   -1.2397   -0.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309    2.4918   -0.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    2.2201    0.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -1.3715    1.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -1.6849   -0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262   -0.8837   -1.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    0.1529    0.3828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    1.3098    0.2735 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7789    0.1015   -0.1672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4904    1.1852   -0.2369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0838   -0.1878    0.1000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0773   -1.2085    0.2048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4490   -0.3967   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -0.3468   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937   -0.1417    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    1.4470    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736    0.1368   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127    1.3468   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -0.2964    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -2.0629   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   -0.3486   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762    0.3449   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    0.5299    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282    2.4059   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    3.0681    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294   -0.5027    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -2.3328   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   -0.6648    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    0.9259    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781   -0.5386    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82313

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.68
23 0.37
24 0.4
25 0.4
26 0.4
27 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.28
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0001418900000001

> <PUBCHEM_MMFF94_ENERGY>
30.1271

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.953

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18335416893820936871
11132069 177 18339362959406766472
11206711 2 18261105253880932165
11680986 33 17973727166433338760
12032990 46 18412266172470634815
12423570 1 11332211863007195369
13380535 21 18125729976243884427
14115302 16 17458627864953986634
14614273 12 17969776389252730157
14911166 2 18334566971575486671
14993402 34 17240206538463885766
15219456 202 17846499175985659390
15775835 57 18191025603920345656
16945 1 18409453600151564611
187816 3 18113616802632887978
20510252 161 18202282476747878048
20645477 70 18195233654459308815
20871998 184 18131631162302872965
20871999 31 18337402569034726972
21501502 16 18194399983335955882
22802520 49 17915185607000781894
23402539 116 18340475729614377318
23532345 42 18339630235516866032
23557571 272 18201726141592484628
23559900 14 18199748034617842910
2748010 2 18338502140702705181
3250762 1 17394175759990297114
43471831 8 18261951830373914698
449060 23 18343299271279505703
6333449 129 18270959051182119428
7364860 26 18055351598434080720
81228 2 18337403634313417992

> <PUBCHEM_SHAPE_MULTIPOLES>
268.5
6.43
1.94
0.91
3.19
1
0.07
-2.03
-0.76
-1.25
0.09
0.37
-0.28
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.161

> <PUBCHEM_SHAPE_VOLUME>
155.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$