6862
  -OEChem-04262406353D

 24 25  0     0  0  0  0  0  0999 V2000
    3.9690    1.0122   -0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    0.3303    1.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    0.1505   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -0.5915   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -0.5238    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287    0.0591   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -1.9784   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    1.5470   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -1.9203    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811    0.2181    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160   -2.6416    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218    2.2683   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    1.6051    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941    0.4651    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7704    0.9187   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139   -0.6543   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515   -2.5571   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    2.1221   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856   -2.4596    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021   -0.2793    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -3.7213    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    3.3485   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    2.1673    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    1.2772    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 24  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6862

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.66
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.5
4 -0.14
6 0.2
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 14 anion
6 3 4 5 7 9 11 rings
6 3 5 8 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001ACE00000002

> <PUBCHEM_MMFF94_ENERGY>
37.6157

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.456

> <PUBCHEM_SHAPE_FINGERPRINT>
12382932 28 18408891732603612145
12423570 1 14456179711612546727
13140716 1 18049736401462158291
13380535 76 18339077094925876767
13764800 53 18411707590235073216
14420673 8 18192421975868534954
14614273 12 18261106331917775477
14648413 74 17616536159932835649
15076042 46 18334283276032138146
15669948 3 18336262461381194070
15775835 57 18409449176451262072
15852999 172 17824525388844189069
16945 1 18409176527679752343
17846911 113 18411695474327613737
20510252 161 18341901838965654840
20871998 184 18268999845931208231
21501502 16 18340762624781779967
21524375 3 18271237223107478926
2334 1 17762064637162210877
23388829 49 16687656062106928935
23402539 116 18270673307208688855
23419403 2 16911125075108673699
23493267 7 17387724663234724075
23559900 14 18200325334231022062
23598294 1 18335134353760986898
27216 239 17342064320861844800
2748010 2 18119544149838530759
305870 269 18263923224530593002
3071541 236 18260542359693663019
5255222 1 17397274832487160261
53812653 166 18343305825331170433
54338 74 18120080934471506407
5706482 22 18339065025946416787
6333449 129 18412826910431216853
7097593 13 18115567289553843746
7364860 26 17837491851855438159
77492 1 17531529896827677420
81228 2 18267869578032205803

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.63
2.56
0.85
2.75
1.03
-0.11
-2.6
-0.75
-1.08
0.07
0.38
-0.06
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.272

> <PUBCHEM_SHAPE_VOLUME>
150.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$