5310986
  -OEChem-04242405133D

 22 22  0     1  0  0  0  0  0999 V2000
   -2.2512    2.1221   -0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664   -0.1858   -0.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -0.4125   -1.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580    1.0408   -0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971    0.0335    1.8651 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -0.5498    0.5753 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3206   -0.4505    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915    0.8010    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -1.6088    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    0.8943    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131   -1.5154   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -0.2639   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    0.0949   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -1.6002    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    1.7121    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -2.5911    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940   -2.4257   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -0.4091    2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654    1.0254    1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    1.9983   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -1.0854   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119    0.0547   -2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5310986

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 0.08
11 -0.15
12 0.08
13 0.66
15 0.15
16 0.15
17 0.15
18 0.36
19 0.36
2 -0.53
20 0.45
21 0.45
22 0.5
3 -0.65
4 -0.57
5 -0.99
6 0.47
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 13 anion
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10

> <PUBCHEM_CONFORMER_ID>
00510A0A00000001

> <PUBCHEM_MMFF94_ENERGY>
28.9597

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.659

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18339633469743297509
12423570 1 17537145957071747641
12716758 59 18342462504012467534
12897270 3 18412270561853202462
12932764 1 17632287973770560263
13380535 21 18054800485784456465
13380536 127 18260543424565672456
13538477 17 18040708212153959810
15310529 11 14549014407719059451
15775835 57 17748826340933082732
16945 1 18411411826287245019
19786989 88 16486389105896561266
20201158 50 17704079503417106910
20559304 39 18187354407482934842
20645464 45 17774424062312108986
20645476 183 17748829656584973167
21040471 1 18267296547763842443
22802520 49 18198927849713100342
23402539 116 18340476867954563286
23552423 10 18117836595132364331
23557571 272 18124891306607053966
2748010 2 18123466082050324015
369184 2 15791727499237863259
5084963 1 18202286874662364098
53812653 8 18334857208153417283
7364860 26 18335977580770107770
77492 1 17748820821873720506
8030462 33 18113340799338835490

> <PUBCHEM_SHAPE_MULTIPOLES>
239.08
5.04
1.53
1.09
0.23
0.22
0.05
0.88
-0.88
-0.92
0.01
1.08
-0.08
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
501.741

> <PUBCHEM_SHAPE_VOLUME>
134.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$