86
  -OEChem-06042102273D

 18 18  0     0  0  0  0  0  0999 V2000
   -2.7423    1.2609    0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -0.8465    0.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    1.1737   -0.4717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    2.0888    0.1342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051    0.7180    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.2483   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    0.3337    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -1.5987   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842   -1.0167   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -1.9829   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    0.1180   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -2.3754   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246   -1.3307   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -3.0341   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    2.3885    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072    2.7782    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    0.8065    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390   -0.5925    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.15
11 0.63
12 0.15
13 0.15
14 0.15
15 0.4
16 0.4
17 0.45
18 0.5
2 -0.65
3 -0.57
4 -0.9
5 0.1
6 0.09
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0000005600000001

> <PUBCHEM_MMFF94_ENERGY>
42.662

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.582

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18267018534778627567
12423570 1 11022737684887387838
14325111 11 18410293609691669012
161256 15 17692817398897245945
16945 1 18265617571938452791
18185500 45 18264767834260408670
193761 8 17907295803712543633
20871998 184 18129384963163848103
21040471 1 18412545388109723503
23552423 10 17758677037215011629
23559900 14 18272938203110317324
241688 4 16609701156012738659
2748010 2 18411985758139771839
369184 2 18335136522487433810
5084963 1 17986672571641493522
528886 8 18339919325190796649
66348 1 18194964281850657061

> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
3.46
2
0.62
1.03
0.04
0
0.34
0.09
-0.52
-0.01
0.07
-0.03
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
433.019

> <PUBCHEM_SHAPE_VOLUME>
113.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
