58898012
  -OEChem-04192416053D

 26 26  0     0  0  0  0  0  0999 V2000
   -0.7808    0.3771   -1.0387 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100    1.3310    0.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424   -0.7514   -0.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320   -0.7834    0.9640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4638    0.5648   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456    0.0014   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682   -0.7395   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899   -0.5837   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5063   -0.5212   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410    1.4968    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    0.4652    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924   -1.1181    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    0.2611   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    1.1840   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351   -0.9253   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   -1.6410    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -1.1632    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -1.1598   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493   -0.0669   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250    0.9497    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863    1.9412    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    2.3103    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    0.6397    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    1.3631   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -1.7635    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656    1.1882    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58898012

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
28
5
26
36
21
34
9
22
33
32
16
37
30
7
23
40
15
20
27
13
3
24
39
17
19
14
10
42
43
8
29
41
38
35
25
12
6
11
2
31
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
11 0.06
12 0.08
13 0.66
2 -0.65
25 0.15
26 0.5
3 -0.57
4 -0.57
5 0.18
6 0.2
7 0.18
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 13 anion
3 5 9 10 hydrophobe
5 1 4 6 8 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0382B65C00000001

> <PUBCHEM_MMFF94_ENERGY>
9.663

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 17676765461218702181
10465860 250 14129059210028596509
11132069 177 17603866714846981646
11401426 45 17385998477798821207
114248 4 17632855351750672861
11543360 7 17703502272438827063
12119455 92 18411976949256864862
12251169 10 16877946048413376108
12346645 44 18261672567531480585
13675066 3 15213018245497310730
13760787 19 17418089880750255871
14993402 34 15985385594560739728
17834072 33 18131910476884601358
17846911 113 17821725035401257092
18186145 218 18335700498900953327
19026448 5 18130219359666876135
200 152 17561362868203625102
20279233 1 18408608076179400662
20300324 65 18202561783193378209
20528008 55 18040713679736686334
20645476 183 16845282848129196077
20645477 56 17676485068858632108
20645477 70 18131073697777368070
20828058 44 11530482224777428521
20871999 31 17203315716271456917
21119208 17 16559029385188918620
23402539 116 18411694396760041831
23402655 69 17846780693759263340
23500284 214 18259992556582166633
23559900 14 17967823726091818942
265663 24 18273492364400452351
366044 4 17967530181681863779
42 15 12251900382452381806
69090 78 18334852831307871311

> <PUBCHEM_SHAPE_MULTIPOLES>
254.66
9.61
1.21
0.97
5.08
0.17
0
2.71
-0.51
-0.18
0.24
-0.51
-0.05
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
495.712

> <PUBCHEM_SHAPE_VOLUME>
155.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$