3071
  -OEChem-04262419513D

 33 36  0     0  0  0  0  0  0999 V2000
   -2.2633    2.1103    0.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -2.1084    0.3522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    0.0010   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    0.6209   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066   -0.6374   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656   -0.0138   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    0.0158   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916    0.9424    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -0.9405    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    1.9259   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -1.9239   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943   -1.3142   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909    1.3162   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250    0.6623    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216   -0.6604    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269   -1.6089    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236    1.6108    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7295   -0.6343    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262    0.6363    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -0.7604   -2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408    0.7510   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068    2.7410   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005   -2.7359   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439    2.9779    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -2.9761    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   -2.0863   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    2.0882   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727    1.4202    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693   -1.4184    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397   -2.6100    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363    2.6120    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6852   -0.8849    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819    0.8869    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3071

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
6
5
8
13
12
3
7
14
2
9
4
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 0.03
10 -0.3
11 -0.3
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.03
22 0.15
23 0.15
24 0.27
25 0.27
26 0.15
27 0.15
28 0.15
29 0.15
3 0.36
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.18
5 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 cation
1 1 donor
1 2 cation
1 2 donor
5 1 4 6 8 10 rings
5 2 5 7 9 11 rings
6 6 8 12 14 16 18 rings
6 7 9 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00000BFF00000001

> <PUBCHEM_MMFF94_ENERGY>
33.1721

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.782

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18113908177646190720
10447042 23 18335974372361037487
11132069 177 18342459240048117973
12251169 10 18410573950796987743
12363563 72 15430038746712564655
12403814 3 18341609313597435893
12633257 1 18266741289964830313
12670545 2 10809336733280603768
13140716 1 18050287269092261898
13224815 77 18410575088958046397
13544653 18 18040998470744621743
13549 16 9223236242889602628
13693222 15 18259704497183175141
14081887 123 18342737420869308729
14178342 30 18188773816648677460
14223421 5 18338517421921505318
14289901 80 18410855434358358411
14341114 176 18411421674694682074
14341114 328 18341898518966536456
14787075 74 18266457787758280739
14849402 71 18266735965351050416
15099037 51 9367358028177734217
15210252 30 13830131702525645530
17349148 13 17385448742842616846
17492 89 18336825286428000155
17870717 6 11963667768527835225
1798214 20 11314025773232972000
1813 80 17240492394296461765
19050596 39 18410293609691649529
19862831 5 9223231849148627892
20261772 1 18343300409430183678
21065198 48 18410856542459920545
21065199 12 18338517434790576251
21069387 34 14851606582977127917
21756936 100 18059003021316372932
21864079 5 15769768027016480849
22646028 28 15719396117993034491
22854114 59 18408319995226250300
23559900 14 18127415544469962527
25 1 12607409901083427972
251288 83 17894632560844399042
26918003 58 17967248715431984251
2838139 119 14115847349956042179
3797600 57 18131635603488908976
392239 28 18339081621731580626
5104073 3 18338798918357222249
5283173 99 17896583030443736589
5312544 6 17900828454727649828
5374978 207 18409733950047251825
6442390 28 18271528701622490078
7064713 232 18272371966499553809
7097593 13 18047470019723157250
90316 7 18263654987202771141
9709674 26 18335709316606533739
9882013 296 18410574002331320337

> <PUBCHEM_SHAPE_MULTIPOLES>
381.05
9.74
2.07
1.07
0.04
0
0.1
0.01
-4.07
0
-0.05
0
0
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
866.794

> <PUBCHEM_SHAPE_VOLUME>
201.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$