11313837
  -OEChem-05042413163D

 30 31  0     0  0  0  0  0  0999 V2000
   -3.1642    0.4095   -0.2779 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873   -0.0419   -1.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    0.7662    0.8182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -0.6697    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017   -1.5691   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122    0.6948   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967   -0.8769    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398    1.3121    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -1.3248   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -0.4656   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303    1.0342    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    0.0264    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778    0.7049   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871   -0.5124    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -2.5061    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -1.8385   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    0.5898   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    1.3974   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350   -1.5406    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968   -0.7402    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    1.5575    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766    2.2546   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -1.5364   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -2.2909    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799    1.9694   -0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    1.2543    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734    0.3826   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765   -0.2310   -2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -0.0999    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568    1.1730   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11313837

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
12
15
13
3
9
11
8
6
10
16
4
2
5
17
14
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.81
10 -0.33
11 0.27
12 0.08
13 0.04
2 0.03
28 0.27
29 0.15
3 -0.57
30 0.15
7 0.27
8 0.27
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00ACA2AD00000001

> <PUBCHEM_MMFF94_ENERGY>
10.7112

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342174449198574488
11031198 65 17775286045316395150
11132069 177 18408322189770026229
11543360 7 16056584474623636765
12251169 10 17821726135081650876
12932764 1 17917709123530795310
13214271 11 18410854395372086855
13764800 53 18410862061645902867
14144814 61 18186801378671780402
14325111 11 18410011018023571838
14897335 6 18410006611587768127
15219456 202 18272094872257921534
15669948 3 18336823194773229687
15775835 57 18259983773358176376
177051 138 8718825388058543249
17846911 113 18410849945643497849
18186145 218 17274829068616475546
20279233 1 17989205953816692742
20528008 55 18412823569157644077
20645477 70 16988570052409891510
20711983 171 18408041836048798766
20767249 442 18410290298292989288
22485316 2 9079117743626089428
23048698 100 16877661262196280128
23402539 116 18201709678903704804
23402655 69 16917069949369242488
23557571 272 18201168753231672463
23559900 14 18341054034381830406
449060 62 18339928121304963207
474 4 16662344033711178180
6333449 129 18341890818438444599
7364860 26 18196087746801933746
8030462 33 13326856642941885702

> <PUBCHEM_SHAPE_MULTIPOLES>
252.59
7.54
1.41
0.87
0.4
0.21
0.06
-2.72
0.39
0.8
-0.03
-0.6
-0.03
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
518.641

> <PUBCHEM_SHAPE_VOLUME>
144.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$