1328227
  -OEChem-05112408533D

 34 35  0     1  0  0  0  0  0999 V2000
   -5.3892   -3.6768   -0.2233 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    1.6568    0.0264 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265    1.9330    0.8303 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.9263    2.9771   -0.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    2.3587   -1.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081    2.2877    1.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252   -2.9905    0.1784 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0905   -1.3880   -0.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    1.0228    0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952   -1.8100   -0.2412 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0496    0.1497   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909    0.8150    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299   -0.4654    1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -0.3868   -1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -0.5017    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080    1.2620   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -0.9246    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972   -1.3715    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0698    0.3923   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1571   -1.6544    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010   -1.5758   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926   -2.2097   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657    4.0999   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774   -0.8676    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114    2.2823   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717   -0.0527    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715    0.0867   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202   -2.3899    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    0.7761   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4541   -2.1383    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538   -1.9981   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005    4.2514    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088    4.0183   -1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    4.9914   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  3  0  0  0
  3 12  1  0  0  0  0
  4 23  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 26  1  0  0  0  0
 14 21  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
1328227

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
5
8
1
6
2
3
10
9
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.91
11 -0.01
12 0.06
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.13
18 -0.15
19 -0.15
2 1.45
20 -0.15
21 -0.15
22 0.18
23 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.12
30 0.15
31 0.15
4 -0.33
5 -0.65
6 -0.65
7 -0.52
8 -0.52
9 -0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 anion
1 8 acceptor
1 9 donor
6 11 13 14 20 21 22 rings
6 12 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0014446300000004

> <PUBCHEM_MMFF94_ENERGY>
59.2852

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.696

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17413575488013295079
10928967 22 18202281428808084758
10968037 57 18343301487820539115
11315621 246 18195542389571965158
12107183 9 18342190955739075625
12553582 1 18261386733115609073
12633257 1 15338837637760538071
12760667 363 18272647953061980527
13009979 54 18059586796716971392
13103583 49 17632311072315610419
13533116 47 17909549798961704475
13690498 29 18187366506521832831
13955234 65 17766560527466314401
13989917 61 17760087719789100163
14251757 5 18116706318780649333
14251764 30 18410858797487238119
14767858 380 18189632695019733636
14866123 147 18341897334483860825
14950920 106 16128368307013984626
15188451 53 15984808381606530495
15352361 1 18411135848510022491
17492 89 18340484590437616907
17780758 139 17560804286057936042
17859628 70 18050285074786324105
1813 80 18271257100284800901
193927 3 18202286896427351078
19784866 34 8790893977429033341
20291156 8 18413106186443032041
20621476 21 17702399372789185166
20645477 70 17900810858715694377
20775438 99 17619890091326323339
20775530 9 18408880737429487643
21307412 95 18339070507078970175
21344244 246 18117566343511989924
221357 26 18334292093399816003
221490 88 18409729565017667400
22393880 68 18041269976954545120
22950370 63 18411706495034080834
23379529 103 18269844125207238950
235170 7 16732977647888879271
23559900 14 18338504340095141385
2838139 119 8142095242548033555
2871803 45 18187077386287057283
312425 83 14997383055998401403
314194 84 18338244884850910858
329604 57 18408606963703808342
3472631 163 11026054890758540507
44062 13 18336823100684512237
46194498 28 17387967831872889037
474 4 9078854969195708245
484985 159 18342176623185268851
5104073 3 17988925578156321440
5486654 36 18410022030894790777
6431902 208 18411417298118291214
6669772 16 17762065741186143244
70251023 43 18265613359129449729
7062679 13 18411698802816751618
7970288 3 18340768247005350967
88748 71 18339642360325651895

> <PUBCHEM_SHAPE_MULTIPOLES>
443.59
12.41
4.28
1.15
3.38
1.48
0.01
-15.37
-1.99
-0.39
-0.47
-0.82
0.07
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
905.92

> <PUBCHEM_SHAPE_VOLUME>
258.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$