7099
  -OEChem-04252421353D

 27 29  0     0  0  0  0  0  0999 V2000
    0.0000    1.1785   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    1.2790    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029    1.2788    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -0.8984   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -0.8985   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672    0.5058   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    0.5059   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5916   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -1.5694    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -1.5694    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    1.2017   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    1.2018   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    0.5382   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415   -0.8503    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416   -0.8502    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6809   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898   -2.6565    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899   -2.6564    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    2.2912   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    2.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5884   -1.3832    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5885   -1.3830    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740    2.2898   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6934    0.7998   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743    2.2897   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933    0.7993   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
  9 18  1  0  0  0  0
 10 16  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7099

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 0.1
14 0.1
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.9
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
25 0.4
26 0.4
27 0.4
3 -0.9
6 0.31
7 0.31
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
6 1 4 5 6 7 8 rings
6 4 6 9 11 13 15 rings
6 5 7 10 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
10

> <PUBCHEM_CONFORMER_ID>
00001BBB00000001

> <PUBCHEM_MMFF94_ENERGY>
70.0592

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.656

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18333726910479826933
10608611 8 18410571786128435936
10616163 171 18339926038035425862
10967382 1 18338797818861456838
11132069 177 18410289215940118785
11471102 20 18411979139747928574
11543360 7 15769765896728700877
13214271 11 18410572928858742727
13221675 6 18410573989446600322
13380535 76 18410575088958461959
13675066 3 18113344093821299203
14144814 61 18410575076115446410
14325111 11 18410855464428410336
14897335 6 18411417310570059310
15196674 1 18410575088958260583
15219456 202 18411703179319555703
15375358 24 18411136935110387554
15442244 35 18195246607489634642
15536298 74 18342176652891324230
15775835 57 18410577287981340739
16945 1 18411418371432165187
18186145 218 18040150695429106782
200 152 17989200460901531471
20510252 161 18272092681892964721
20645477 70 18271243820156400263
21267235 1 18410865360028253283
21501502 16 18410852165893812838
23402539 116 18272081716783292708
23402655 69 18343580733123440021
23463225 33 18408322176921995614
23559900 14 18341892962001723578
2748010 2 18410578387503739047
296302 2 18410857672041600495
3312278 4 18413110584468138915
335352 9 18266458706939577598
34934 24 18410568491888344514
3545911 37 18410858758663097116
474 4 17386856182683696300
4990 188 18060149734476132492
5104073 3 18409448085250027162
53812653 166 18342172293346505696
69090 78 18341608205342860359
7364860 26 18269274569525550918
77779 3 18410857663446534054
9709674 26 18411425033032566558

> <PUBCHEM_SHAPE_MULTIPOLES>
314.33
8.22
1.78
0.6
0
0.24
0
-2.37
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
711.838

> <PUBCHEM_SHAPE_VOLUME>
164

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$