155551901
  -OEChem-04242409543D

 31 32  0     1  0  0  0  0  0999 V2000
    0.3692   -1.9322    0.7518 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -1.9071    1.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -2.8868    0.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880   -1.1434   -1.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109   -0.3464    0.4258 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2537   -0.2049   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    0.6355    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -2.1299   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    0.3589   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -0.9848   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    0.0909    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838    1.9286    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249    1.3715   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170    0.2712   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465    2.9290    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    2.6495    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0106    0.5403   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0687    0.7601    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -1.1189   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    0.5940   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789   -2.2378   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -3.0512   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394    0.9951    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -0.7234    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    2.1636    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    1.1885   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617    1.0991   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954   -0.6318   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432    3.9273    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159    3.4300   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0071    0.9552    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  3  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155551901

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
24
39
31
20
38
23
28
26
36
46
40
45
44
6
42
32
21
30
27
25
48
18
14
3
47
16
19
15
9
13
17
2
37
34
10
8
5
35
4
7
41
43
11
12
33
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.33
10 0.42
12 -0.15
13 -0.15
14 0.2
15 -0.15
16 -0.15
17 -0.2
18 -0.18
2 -0.65
25 0.15
26 0.15
29 0.15
3 -0.65
30 0.15
31 0.18
4 -0.57
5 -0.69
6 0.36
7 0.2
8 0.17
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 1 5 7 8 9 10 rings
6 7 9 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
0945889D00000001

> <PUBCHEM_MMFF94_ENERGY>
44.2691

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.486

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18114188493488192009
10906281 52 18270131213896193920
11471102 20 18342460339507232037
12138202 97 18119531187479414702
12532896 13 18115585001276512851
12617007 42 17916874516789985215
12730499 353 18261118469964618395
13294875 104 18261377975756485170
13380535 76 18268423727771529072
13380536 305 18410569570125810283
13464514 151 18339922735442425772
16945 1 18268167408671465646
18186145 218 18408035217556813437
20600515 1 16307922670503413827
20606313 2 18342455949997888588
20645477 70 18343580742288205879
21120745 212 16891157492497460418
21503847 285 18343586209834613093
21524375 3 18049419720074214500
21947302 44 18341612667771526908
22112679 90 17763184640095027386
221357 26 18341895139502988605
22182313 1 18053402164649784718
22289505 5 18340481150264265477
2255824 54 18411692158897606827
23419403 2 17976016263880205146
23558518 356 17830447641633361159
23559900 14 18339361981130221056
23590187 302 18411702045859406117
25 1 18340203106401746220
2748010 2 18053967300852361926
3060560 45 18341045238051503031
4072396 5 18342446067995727712
42630746 31 18412256246927638849
427121 178 17821444681627275667
474 4 18339921623220307169
495365 180 17845647191692001688
543358 83 18270121206495436305
57483677 104 18342452677190578425
633830 44 18413102871223788261
6442390 28 18115028636003854475
7364860 26 18341325626380102573
81228 2 17250325575765307739
8272917 22 18342740698198562765
9981440 41 17268327836607989376
9999458 23 18040715874428045102

> <PUBCHEM_SHAPE_MULTIPOLES>
351.69
7.98
3.07
1.17
17.02
0.11
-0.14
3.51
2.1
-2.88
-0.88
-0.48
-0.52
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.602

> <PUBCHEM_SHAPE_VOLUME>
200.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
