10612
  -OEChem-05132402493D

 35 36  0     0  0  0  0  0  0999 V2000
   -0.4415   -1.9244   -0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -1.0647    0.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    1.0474   -0.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389    0.7507    0.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239   -1.5190   -0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -0.0435    0.1725 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    2.4624   -0.1032 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    0.2775   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233    0.5979   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399    1.1677   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    0.3845    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808   -1.1411   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    2.3554   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353   -0.6352    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    1.7374    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083   -2.9500    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0900   -0.2130    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618   -1.2899   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936    1.3647   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -0.2962   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347   -0.3450    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    1.3294    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    3.1813   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509    1.2614    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    2.3388    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731    2.3825   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -3.5616   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -3.2089    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710   -3.1663   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854   -0.9917    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231   -0.4760    1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365    0.7251    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   -2.0625   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9177   -1.1314   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762   -1.6942   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10612

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
7
4
3
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.29
11 0.27
12 0.71
13 0.04
14 0.69
15 0.3
16 0.3
17 0.27
18 0.27
2 -0.57
23 0.15
3 0.05
4 -0.42
5 -0.42
6 -0.81
7 -0.57
8 -0.24
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000297400000001

> <PUBCHEM_MMFF94_ENERGY>
31.4603

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.561

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18196931299985417704
10967382 1 18410568530912230998
10980938 120 18410290336979330558
11471102 22 18338242574153178843
11796584 16 16443616905364829579
12032990 46 18337108964922471084
12236239 1 17846495963750970701
12251169 10 18342461430882397855
13140716 1 18194956572769710224
13862211 1 18410004425681639966
14251717 144 18410570721387866903
14252887 29 18334019384551226225
14787075 74 18186805781319499778
14790565 3 17975701906776885684
15196674 1 18411134762204952583
15375462 189 18412544301736153291
15475509 84 17771634455484546641
16945 1 18267851818806160470
19591789 44 18411698768836594246
200 152 18200865271517523565
20028762 73 18201716310271030647
20261772 1 18341895220690356119
20645477 70 18335689538803927087
20739085 24 18336840722513711132
20871998 22 18267592312133598687
21267235 1 18410863139619754166
21673915 165 18268707384702584303
221490 88 18264769848811086622
2255824 54 18264776643338910621
23184049 59 18412547625977536809
2334 1 18194670691435979150
23559900 14 17975121055393908430
2748010 2 18122892141170233892
33824 294 18408602578162293539
5104073 3 18336824195553397025
58807428 26 18195222603465758232
602551 16 15194711471927531727

> <PUBCHEM_SHAPE_MULTIPOLES>
333.79
8.03
2.66
0.84
7.87
0.46
0.12
1.64
2.55
-2.14
-0.23
0.72
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
698.372

> <PUBCHEM_SHAPE_VOLUME>
192

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$