10308
  -OEChem-03262313213D

 28 30  0     0  0  0  0  0  0999 V2000
    0.0000    1.1739    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -1.7640    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -1.7637   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -0.7218    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -0.7217   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    0.6320    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    0.6319   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -1.1337    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574   -1.1339   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679    1.5272   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    1.5272    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922   -0.2307   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923   -0.2308    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966    1.1040   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968    1.1040    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -1.6236    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -2.7578    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -1.6228   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249   -2.7576   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1912    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122   -2.1759    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -2.1761   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633    2.5817   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636    2.5817    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232   -0.5709   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -0.5711   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941    1.8178   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944    1.8177    0.4102 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 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10308

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.6
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 0.14
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.14
4 -0.14
5 -0.14
6 0.1
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
6 4 6 8 10 12 14 rings
6 5 7 9 11 13 15 rings
7 1 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000284400000001

> <PUBCHEM_MMFF94_ENERGY>
56.5706

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.384

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15960333944604868491
10608611 8 18410571790423513665
10967382 1 18410856546770718438
11132069 177 18411414024935843713
11471102 20 18413386523226684708
11543360 7 15626214758117907112
13380535 76 18410855460128441123
13897977 150 18411135810034528469
14144814 61 18409449176240239344
14325111 11 18410573989457169312
15196674 1 18410856559639796066
15219456 202 18411983559068809485
15375358 24 18411135835598525928
15442244 35 18194965128233683514
15536298 74 18343021073325957358
15775835 57 18410576188469745443
16945 1 18197506125122017899
17802600 8 18410569587104985504
18186145 218 18271251533959497680
200 152 17846492634782180917
20201158 50 18341052938706097335
20510252 161 18341896290084504697
20528008 55 18411697707515201416
20645477 70 18272650099886440735
21249577 43 18410294713508800577
21267235 1 18410583885051438694
21524375 3 18410572889940422690
2334 1 18410577313751151013
23402539 116 18411408531704288359
23402655 69 18272086071917274901
23463225 33 18335420162280551500
23559900 14 18340485574222575986
25 1 18338515235804250437
2748010 2 18410580590816479262
335352 9 18122344575388506430
351380 180 18410568487619783482
4028521 119 18261383426228180773
5104073 3 18410575080405042361
53812653 166 18411417289258636320
57812782 119 18410573985151496610
69090 78 18343297093704920615
7364860 26 18194681462634293386
8809292 202 18334300880723308811
9709674 26 18411423933504984590

> <PUBCHEM_SHAPE_MULTIPOLES>
303.71
7.19
1.89
0.68
0
0.16
0
-1.3
0
0
0
0
0.06
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
666.822

> <PUBCHEM_SHAPE_VOLUME>
160

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$