131752942
  -OEChem-03242303313D

 49 53  0     1  0  0  0  0  0999 V2000
   -2.6266   -2.4841   -0.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -2.4751    1.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875   -1.6750   -0.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    2.7904    0.3705 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.5544   -1.3795    1.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084    1.8296   -0.5053 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3336    0.9049    0.4813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3664    1.1112   -1.4667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3822    0.3180   -0.6141 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4577    1.7575    1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024   -0.4440    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564    3.1074    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    1.3459    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694    2.2644    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -0.6616    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209    0.3890    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397    0.2444   -2.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -0.9495    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180    1.0288   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929   -1.9732    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224    1.0705   -3.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -1.6517    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    0.3125   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998   -1.0103    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -3.7706   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058    2.4341   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185    1.8749   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -0.2147   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895    1.9055    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869    1.2980    2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    3.6195    2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    3.7725    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    0.8414    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    1.9566   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807    3.1204    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    1.7162    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -0.5905   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -0.2022   -3.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307   -2.3599    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    2.0592   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651    1.9588   -3.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888    0.4732   -4.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    1.3873   -2.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -2.6734    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    0.7996   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694   -4.0688   -1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944   -3.7195   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -4.5089   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498   -1.0888   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 20  2  0  0  0  0
  3 24  1  0  0  0  0
  3 49  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  2  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131752942

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
11 -0.04
12 0.27
14 0.27
15 -0.12
16 -0.14
18 0.1
19 -0.15
2 -0.57
20 0.71
22 -0.15
23 -0.15
24 0.08
25 0.28
3 -0.53
39 0.4
4 -0.81
40 0.15
44 0.15
45 0.15
49 0.45
5 -0.6
6 0.27
7 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 21 hydrophobe
1 3 donor
1 4 cation
1 5 cation
1 5 donor
5 4 6 7 10 12 rings
5 5 7 11 16 18 rings
6 16 18 19 22 23 24 rings
6 4 6 8 9 13 14 rings
6 6 7 8 9 11 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
58

> <PUBCHEM_CONFORMER_ID>
07DA63EE00000001

> <PUBCHEM_MMFF94_ENERGY>
96.3156

> <PUBCHEM_FEATURE_SELFOVERLAP>
58.019

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17554621594941583508
10863032 1 18339927111835122596
10948715 1 17766000489062928033
11578080 2 18043224998544288413
12173636 292 18051687737948374408
12403814 3 17386288662352126829
12553582 1 18195529409406024835
12592029 89 16844726400524256109
12633257 1 17630629975145940539
12788726 201 17985542247802564784
12969540 37 17762889275036299958
13027679 85 18410576214619545985
13140716 1 18410011035424968298
133893 2 16010742647653044068
13544653 18 18264775539373903898
13583140 156 17632286853527998754
14142880 1 17533782589668201316
14790565 3 18125446311024692873
14863182 85 16894546758617208367
16945 1 18188199901628035521
17357779 13 17972021798366491015
20645476 183 18122622756188994064
20691752 17 17168969227049396521
229495 10 17127876187379887145
23419403 2 17398620999670809552
23557571 272 18341059557704615022
23559900 14 18342451509871993392
25222932 49 15612708666937775959
2748010 2 18195227039507903473
46194498 28 16737753003605085871
70251023 43 18124027090626494771
9709674 26 18129384791913632910
9999458 23 17043188060454584881

> <PUBCHEM_SHAPE_MULTIPOLES>
486.92
6.09
3.52
1.96
6.74
1.26
1.75
4.33
0.02
-3.28
-0.95
-0.43
-0.76
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1086.019

> <PUBCHEM_SHAPE_VOLUME>
259.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$