6817
  -OEChem-05082423203D

 26 28  0     0  0  0  0  0  0999 V2000
    2.5257    2.4098    0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367   -1.4589    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    1.3651   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -0.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -0.5761    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    0.5485   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    0.8194   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -2.8925    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -1.6156   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932   -1.0171    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    1.1911    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071    1.7166   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -1.0015   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607   -0.1145    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    0.3189   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182    1.2523   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087   -3.1700   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -3.1696    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515   -3.5236    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548   -2.7002    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447   -2.0743    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251    2.7890   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900   -1.6670   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8819   -0.4849    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054    0.7653   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4461    1.9546   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6817

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 -0.15
11 0.56
12 -0.15
13 -0.15
14 -0.15
15 -0.14
16 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.63
4 0.11
5 0.1
6 0.44
7 0.18
8 0.37
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 3 acceptor
6 2 3 4 5 6 7 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>
1

> <PUBCHEM_CONFORMER_ID>
00001AA100000001

> <PUBCHEM_MMFF94_ENERGY>
50.8802

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.509

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16753531588422007855
10608611 8 18410008840533408885
10967382 1 18338798909809530278
11132069 177 18412819170720794939
11471102 20 18410569548471353044
12251169 10 18408878560197371616
13140716 1 18410576141478410641
13221675 6 18410292497358605262
13380535 76 18412262843675840550
13897977 150 18410009910164648117
14144814 61 18410573963745271032
14325111 11 18410855460260290437
15196674 1 18410573972266549254
15309172 13 18411427197980420315
15442244 35 18267303119158666322
15536298 74 18343019982504425952
15775835 57 18335425633884205332
16945 1 18266741466116563206
17802600 8 18409161095535346517
18186145 218 18343025449697249893
193761 8 18050287269108138119
200 152 18131058325994171053
20510252 161 18272371966494493649
20645476 183 17969241077429825878
20645477 70 18339074883481891199
21267235 1 18410865351533160303
21501502 16 18339639069990254630
21524375 3 18335421240270162339
221490 88 18409176527632526386
2334 1 18410574006811040357
23402539 116 18343290466353897382
23402655 69 18341889654365274501
23463225 33 18408322155362737068
23559900 14 18272088276063601110
2748010 2 18409451375395298709
335352 9 18050285868975141343
5104073 3 18410575076083720801
528886 8 18411132498445957843
53812653 166 18341327821097808960
54173680 148 18192996151964147011
69090 78 18413102879318051663
7364860 26 18124314900389511191
8809292 202 18333737922227510163
9709674 26 18412831317025984318

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
6.33
2.46
0.6
0.66
0.59
0
-1.34
0
-0.29
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.057

> <PUBCHEM_SHAPE_VOLUME>
166.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$