164342
  -OEChem-10191918143D

 44 46  0     1  0  0  0  0  0999 V2000
    2.8676   -0.3751    2.3187 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0219    1.9772    2.6072 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    0.4878   -0.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -2.4606    1.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -0.4700    2.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    1.2210    0.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784    2.9058   -1.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    2.9275   -1.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901   -1.2841   -0.5442 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5437   -0.3540   -0.3663 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -2.9830   -1.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -3.4731   -1.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -2.4010   -0.9842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339   -1.0669    1.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6507   -0.5364    1.3140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8242    0.8682    0.7340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8161   -0.8709   -0.3812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3172    0.9326   -0.7026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2441    2.3466   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -2.5390   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -0.7486   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -2.0423   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966    0.2974   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    0.5689    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874    1.0573   -1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    1.5905    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    2.0787   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788    2.3454   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -0.5642    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926   -1.2273    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204   -1.4634   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902    1.5864    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447    0.3669   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923   -2.5653    2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076   -0.1198    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812    2.1571    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516    3.8364   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418   -3.2893   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -4.4226   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682    0.8661   -2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099   -1.9117   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034   -3.3654   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    2.6666   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091    3.1453    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  0  0  0  0
  6 16  1  0  0  0  0
  6 36  1  0  0  0  0
  7 19  1  0  0  0  0
  7 37  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 20  2  0  0  0  0
 11 22  1  0  0  0  0
 12 20  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 22  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  CHG  1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
164342

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
7
19
18
13
16
14
10
17
4
2
8
12
15
11
3
9
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 -0.26
11 -0.62
12 -0.9
13 -0.9
14 0.28
15 0.28
16 0.28
17 0.77
18 0.34
19 0.66
2 -0.18
20 0.77
21 0.31
22 0.41
24 0.18
25 -0.15
26 0.18
27 -0.15
28 -0.15
3 -0.56
34 0.4
35 0.4
36 0.4
37 0.5
38 0.4
39 0.4
4 -0.68
40 0.15
41 0.4
42 0.4
43 0.15
44 0.15
5 -0.68
6 -0.68
7 -0.65
8 -0.57
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 12 donor
1 13 cation
1 13 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
3 7 8 19 anion
4 9 11 12 20 cation
6 23 24 25 26 27 28 rings
6 3 14 15 16 17 18 rings
6 9 10 11 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
9

> <PUBCHEM_CONFORMER_ID>
000281F600000005

> <PUBCHEM_MMFF94_ENERGY>
92.8872

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.362

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18056785288571109450
10319926 262 17967250867099849730
10498660 4 17846502581683884664
10670039 82 18194413405768035644
11595378 159 16805332084391188749
12160290 23 17771611623417405366
12403259 118 18187074100716625644
12403259 415 18337399227613337469
12422481 6 18265307596655901978
12633257 1 16878208806381884408
12788726 201 18046048621956453499
12892183 10 17603867831564826538
13103583 49 16733249180607240856
13140716 1 18342460339787436998
13544653 18 13407059440962258998
13583140 156 17095786789830104628
13726171 33 18189073012999204908
13965767 371 18337658798531385344
14251764 38 18192708951875203965
14341114 328 17604433036666397416
144659 39 18188474831322754144
14468879 13 18335419041536862353
14848178 96 17988925591431781840
14932701 244 16555914614681398245
17974551 9 17460853138775281232
1813 80 12757149039442892882
21033648 29 18412822486715719824
21756936 100 17462294839871173172
22122407 14 17415304753520413737
22149856 69 18339934715156416161
23559900 14 18117282449661147583
283562 15 17698709643220212582
3459 39 18129366259266927112
469060 322 18123470746348345367
49207404 50 18335145254224577157
495365 180 18270674247431681303
5252454 2 18201451323488073982
574716 61 14908185282558472776
613672 6 10665217198697921968
6823239 73 18042423356231148188
7097593 13 17386551488970975386
7808743 9 18194969775789581868
9862522 239 18338226171752235748
9981440 41 18336811036084311555

> <PUBCHEM_SHAPE_MULTIPOLES>
519.85
10.64
3.67
2.12
0.53
1.16
-1.38
-9.08
-3.62
-0.65
1.77
0.58
-0.51
2.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1107.377

> <PUBCHEM_SHAPE_VOLUME>
289.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$