31738
  -OEChem-04252413343D

 30 31  0     0  0  0  0  0  0999 V2000
   -3.8889    0.5999   -0.2787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -0.4088    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966   -1.2660    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089    1.0788    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -0.7825    1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850   -0.8201   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330    1.4323   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232   -0.3604    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -1.2359   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258    0.8990    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621   -0.8448   -0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577    1.2901    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    0.4183   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647   -0.6010   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625   -1.1951    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795   -2.3212    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761    1.7073   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    1.3316    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -1.8698    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -0.3535    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -1.0244   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -1.4084   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    2.4825   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    1.3319   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6758    0.8579   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -2.2209   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    1.5840    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210   -1.5234   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    2.2728    0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352    0.7227   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31738

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
1
8
3
9
4
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 -0.15
11 -0.15
12 -0.15
13 -0.15
25 0.36
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
5 0.14
6 0.27
7 0.27
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
6 1 2 3 4 6 7 rings
6 8 9 10 11 12 13 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>
1

> <PUBCHEM_CONFORMER_ID>
00007BFA00000002

> <PUBCHEM_MMFF94_ENERGY>
19.3132

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18040988510657908149
10608611 8 18410853282669757872
10799339 124 8502657008302081757
11715629 250 18334005086373008541
12251169 10 8502366720226565874
12897270 3 18341613728322539442
12932764 1 18334859389801787459
13296908 3 18272369788961657987
13705890 14 17917994971179501358
13764800 53 17313398824185502033
14250199 8 18340209690565635317
15219456 202 18342458161826723226
15775835 57 17822008675025680033
18186145 218 18410014303673423385
200 152 17489588960892283730
20201158 50 18343304760195033674
20279233 1 18343020012463799586
20281407 28 11600015357382066098
20361792 2 15051728685795626625
20645477 70 17988648467109463486
20671657 53 17632306631567261072
20871999 31 18341040917799751855
22169311 14 8430322337286559383
22485316 2 12751243588275449910
22802520 49 18340775853259666944
23402539 116 18261946436210826198
23402655 69 18343022164100145972
23557571 272 18264781015604925223
23559900 14 18341047428938413354
2748010 2 17474105882978811608
4028521 119 18187639185537480925
57812782 119 18342457053904482894
7364860 26 18116985598923472730
8030462 33 17894346661677028755
93112 12 18342176652442885934

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
7.24
1.52
0.92
1.04
0.15
-0.04
0.68
1.96
0.21
0.04
-0.22
-0.05
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
541.393

> <PUBCHEM_SHAPE_VOLUME>
147

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$