11770817
  -OEChem-06282408373D

 33 34  0     0  0  0  0  0  0999 V2000
    5.4692    1.9198    0.0021 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    0.1389   -0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -2.1523    0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3201    0.4972    0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756    0.6169   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895   -0.4567   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895    0.0218   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -0.5938   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9870    1.0870    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -0.8087    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -1.9935    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116    1.4115   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -0.1907    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -2.7128    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716    2.0029   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057    1.2004    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502    1.2565   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553    1.2675    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -1.0791    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151   -1.0918   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0162   -0.5958   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980   -0.6474    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291    1.1487   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8790    1.6881    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8831    1.7641   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035   -2.5402    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    2.0830   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733   -0.8108    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005   -3.7979    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    3.0866   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4434   -0.0440   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0181    1.2393   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11770817

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
22
14
2
20
8
26
32
12
5
24
33
28
3
21
9
16
18
29
6
17
27
7
19
31
10
15
4
23
30
11
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.27
11 0.31
12 -0.15
13 -0.15
14 -0.15
15 0.16
16 -0.15
17 0.18
2 -0.87
24 0.4
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.36
33 0.36
4 -0.99
6 0.37
8 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 cation
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
6 3 8 9 11 12 15 rings
6 9 11 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00B39BC100000001

> <PUBCHEM_MMFF94_ENERGY>
44.5606

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.551

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17906453225977986978
10595046 47 18342736300610824909
10693767 8 17916028962817166278
11471102 20 18411138017563329046
12107183 9 17550112455476359769
12236239 1 17918274238637947925
12730499 353 18335991908559337691
13167372 99 18199472065715716753
13836976 161 18410296912553187998
13955234 65 18337389335982473451
14461889 52 18260832648439183443
14528608 73 18342736330285219101
15196674 1 18410574023901505094
15475509 35 16226595283458368434
17834072 33 18343016688829031991
17844677 252 18267591209097344545
19427546 62 18335704970431777003
20157964 124 18410573955967583221
20554085 129 17774428487082998512
20645477 70 18342176605641636815
22289505 5 18337947875246899197
23402539 116 18200870798544503324
23402655 69 18272366507464193359
23532345 1 18409452475107497059
25 1 18410852200802002134
2748010 2 18267036118849880414
293599 30 18337954597176542420
3060560 45 18343588412905131038
335352 9 18411421718261410342
33824 294 18335983090622090298
3545911 37 18409168818477323381
4072396 5 18409437086571855200
4073 2 18186807993887138139
42630746 31 18413107238477781046
4340502 62 16805318903336939776
474 4 18410014363961442049
5104073 3 18334573576808057059
59682541 52 17417830430529603860
59755656 215 18410016511497675348
6025842 7 18342175527488924455
621550 34 18113893819528289999
77188 2 17833830465709517102
8272917 22 18341334405235434871
9999458 23 18261112963463526262

> <PUBCHEM_SHAPE_MULTIPOLES>
336.78
13.15
2.39
0.6
24.47
1.16
0
-8.8
0.05
-2.61
0.01
-0.04
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
697

> <PUBCHEM_SHAPE_VOLUME>
193

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
