62965837
  -OEChem-04262421133D

 30 30  0     1  0  0  0  0  0999 V2000
    0.4184    2.3517    0.2240 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928   -0.3743   -0.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -1.8605    0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -0.2982   -0.0625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655   -0.3273    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    0.6143    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    0.8133   -0.2396 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8300    0.2358   -0.4149 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0291    1.5397    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833   -1.7182   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665    0.2898   -1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618   -0.4753    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -0.7907   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    0.2474    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708    1.5860    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740    0.9247   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    0.3830   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -1.0695   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    1.3776    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069    2.1625   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -2.1141    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424   -1.7213   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -2.4318   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096    0.2800   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964    1.3249   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238   -0.2740   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491   -0.9214    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123    0.4988    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7423   -1.1140    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725   -1.0350   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62965837

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
13 0.66
18 0.36
2 -0.65
3 -0.57
30 0.5
4 -0.9
7 0.5
8 0.33
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 13 anion
4 5 10 11 12 hydrophobe
5 1 4 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03C0C84D00000001

> <PUBCHEM_MMFF94_ENERGY>
26.9068

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18202005438641078545
10922523 26 18040710381470835125
11543360 7 16371021723107772894
12251169 10 18202007633253192235
12553582 1 18412825750858884942
12932764 1 18334010635723819575
13296908 3 18259700125212455305
13705890 14 17313107449367078906
14144814 61 18341897367941668283
14252887 29 18131361786660621326
15219456 202 18262230122795397261
15375462 189 18408325479762610354
16945 1 18339637961857271057
18619055 16 18408599266721227493
19107657 46 18410856559740419222
20201158 50 18408884027242625706
20279233 1 18261661666725252053
20281407 28 18335419054110430320
20645477 70 18342171189508184391
20671657 53 18411703166571751916
20871998 22 18129111043377002222
21501925 9 18342167873841053792
2255824 54 18267029529757969220
23402539 116 17989482992672565357
23463225 33 18412830170184878399
23552423 10 18194964277856506581
23598291 2 18129666425519063245
23598294 1 18196657285108047856
2748010 2 18194401314738491566
3248919 1 17203334437548570877
7364860 26 18200030797357040944
74978 22 18341327889986012663
81228 2 18053670174419264880
83771 10 18408327682964665000
8809292 202 18261680379755673971

> <PUBCHEM_SHAPE_MULTIPOLES>
254.66
6.61
1.93
0.91
0.39
0.42
0.09
-2.44
-0.07
-0.94
-0.2
0.71
0.03
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
488.533

> <PUBCHEM_SHAPE_VOLUME>
158.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$