1225
  -OEChem-05102410463D

 43 45  0     1  0  0  0  0  0999 V2000
   -2.1175    3.0630    1.8600 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    3.7107   -1.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939    4.6390   -0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -1.6784   -0.2595 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.5301   -0.9392   -0.5550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4282   -2.0321   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723    0.5337   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167   -0.9139    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    0.0850    1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    1.0057    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -1.2552   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -2.8572   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178    1.4753   -1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074    2.3878    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575    2.8410   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321   -0.7519    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -2.0433   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    3.2976   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0391   -2.4804   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362   -1.0409    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705   -2.3322   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -1.8311    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323   -2.8831   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0595   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -2.9612   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -2.2672    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892   -1.5912    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785   -0.3497    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -0.4447    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    0.6011    2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395   -3.5549    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -3.3974   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357    1.1345   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117   -0.1472    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -2.4412   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649   -1.8503   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129   -0.6537    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083   -2.9482   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704   -2.0570    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    4.6122   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    4.7871    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1179   -2.5794   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651   -3.5160    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 40  1  0  0  0  0
  3 18  1  0  0  0  0
  3 41  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 35  1  0  0  0  0
 19 23  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1225

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
24
8
6
28
31
33
27
17
4
11
40
26
2
37
14
22
9
10
15
25
1
19
23
30
39
16
13
41
21
42
18
36
29
32
3
7
20
38
34
12
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 -0.14
11 -0.14
12 0.41
13 -0.15
14 0.18
15 0.08
16 -0.15
17 -0.15
18 0.08
19 -0.29
2 -0.53
20 -0.15
21 -0.15
22 -0.15
23 -0.3
3 -0.53
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.81
40 0.45
41 0.45
42 0.15
43 0.15
5 0.29
6 0.27
7 -0.14
8 0.27
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 23 hydrophobe
1 3 donor
1 4 cation
6 11 16 17 20 21 22 rings
6 7 10 13 14 15 18 rings
7 4 5 6 7 8 9 10 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
31

> <PUBCHEM_CONFORMER_ID>
000004C900000005

> <PUBCHEM_MMFF94_ENERGY>
73.5212

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.534

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17550967892375512680
11045515 52 18334004008484196319
11265709 11 18411418440268245163
11578080 2 16010184044375226879
11833330 49 18337665330664887691
12293681 160 17262182704917732281
12553582 1 18337127729566807934
12788726 201 18189044305078264523
13004483 165 18339907269097030986
13083527 12 18340198708623922658
13134695 92 17985246707245744455
13140716 1 18336554840910584939
13294875 104 17336177642738164841
133893 2 18044109070469639489
13681431 1 18190458444666826582
13757389 114 17908732556188564260
13955234 65 17904481058494131955
14178000 15 18340767169047076831
14955137 171 17836642294824405490
15420108 30 17838379299484160593
17357779 13 18199444645731746103
1813 80 18410571820525565282
20600515 1 18200882781519070121
21033648 29 17621311339459982856
21120745 212 18340783584596659588
21202864 24 18123759642838113472
21304303 172 18343302548445333155
21304303 282 17109824074440884238
21344244 78 18200025295757298811
21452121 199 18338514256520103979
21524375 3 17326051754726405466
22112679 90 18190202125550848150
23419403 2 17979877748590256081
23559900 14 18123179375682874579
23598288 3 17826252712900210238
394222 165 17325754276627645243
5265222 85 17689183131470862006
6442390 28 17620476805064027576
6443956 14 18267574878919619723
7364860 26 17978506760638116063
7399639 24 18129922560711493162
7471813 234 18199461233401858295
7808743 9 18120943807187962468
81228 2 18336827485540426210
84936 182 17692251155136509735
9925002 15 18337689524031231908

> <PUBCHEM_SHAPE_MULTIPOLES>
458.48
6.82
5.55
1.48
2.12
5.13
0.18
-9.63
0.91
-4.55
-1.55
0.18
0.92
-1.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
975.242

> <PUBCHEM_SHAPE_VOLUME>
254.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$