2690
  -OEChem-05032420333D

 28 31  0     0  0  0  0  0  0999 V2000
    4.3434   -3.2721    0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994    0.3709    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    1.2537   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631   -0.8549   -0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075    1.3160    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    2.1839   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    3.6015    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -0.0440   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957   -0.2801   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    0.8703   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    2.3685    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190    0.0163   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542   -1.5587   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    0.7074    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171   -0.4509   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412   -1.7005    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -0.5720    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119   -1.7688   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271   -1.7557    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3967   -0.4308    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134   -2.4373   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570    1.5755    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450   -0.6740    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710   -2.6397   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    4.4502    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318    3.7104    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6943   -2.6054    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3485    0.0800    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2690

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.18
11 0.51
12 0.52
13 -0.15
14 -0.15
15 0.14
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.28
20 -0.01
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.15
28 0.15
3 0.56
4 -0.57
5 -0.71
6 -0.63
7 -0.85
8 0.13
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 7 donor
3 4 5 12 cation
4 3 6 7 11 cation
5 2 15 18 19 20 rings
5 3 4 5 8 12 rings
6 3 6 8 9 10 11 rings
6 9 10 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00000A8200000001

> <PUBCHEM_MMFF94_ENERGY>
35.9906

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.757

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18338798897368201254
10622 236 17700669991143785863
10906281 52 18189350111677625008
10967382 1 18338516456049768036
11471102 20 18337670935496988653
11796584 16 17530961397634565947
11806522 49 18408604781380101058
12032990 46 18410293588227369070
12107183 9 18126013663508658817
12236239 1 17775007920614615763
12403259 327 15195274327049397678
12553582 1 18341319050938504238
13140716 1 17909258431941977704
13167823 11 18341611559818170815
13533116 47 18268431407711163595
13544653 18 18334583420872975178
138480 1 18338797926310200328
13911852 28 18340200791573012615
13955234 65 18053666051572174217
14252887 29 17988934370334326758
14790565 3 17688595278737739292
14863182 85 18410580621662180254
14866123 147 17835805201202721497
15042514 8 18051412868552074784
15196674 1 18410573955091961319
15352361 1 18410573955182041362
15442244 35 18412548704246618713
15885798 251 18410011000896359304
15927050 60 17621037994909058764
17492 89 18194398888816036818
18186145 218 17604138324832530299
18222031 100 18202563973093994950
200 152 18273495697748572691
20645477 70 18334573594008797027
20832881 197 18333732382057178691
21065198 57 18337954618783072275
21250096 35 18412261735653230515
21267235 1 18411708668773167126
21279426 13 18262794048122723701
21478907 32 18265895752775357304
221357 26 18335410275920074709
221490 88 18191030199514370339
22182313 1 18264745762318499396
22224240 67 17985815155174159768
2255824 54 18122064466264617380
22950370 63 18410860940622774887
23402539 116 18341888580422879879
23559900 14 18338231669236534531
2871803 45 18259983743230465498
3004659 81 18113618950422783302
3091708 16 9067117708123147864
314194 84 18412263973495131291
335352 9 18338798897647438749
33824 294 18338515343721823314
3421961 26 18412542137009397712
34934 24 18340482382840380982
3886686 26 17038068769392694202
4214541 1 18410856556078097249
46194498 28 17531245123152592751
465052 167 18343589550707649359
5104073 3 18343019947859929858
54040823 5 18341337772737636582
54173680 148 18050848815113909160
6443956 14 18408324405904741692
7164475 11 18262803952317730468
7364860 26 18268147750041915872
77188 2 18411136913984178492
7970288 3 18337950065549163178
8863177 126 17897181306461196907
9709674 26 18190744335360911411
9981440 41 17330267789367225857

> <PUBCHEM_SHAPE_MULTIPOLES>
382.69
10.44
3.13
0.59
8.09
0.97
0
-7.81
-0.01
-2.43
0
-0.03
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.169

> <PUBCHEM_SHAPE_VOLUME>
204.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$