139207992
  -OEChem-04242409533D

 30 31  0     0  0  0  0  0  0999 V2000
    2.8305   -1.1256   -0.1825 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654   -1.8820    0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874   -1.5864   -1.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389   -1.1968    1.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216    0.5023   -0.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    1.3311   -1.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808    0.0402   -0.7919 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    2.2750    0.9096 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -0.9988   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -0.8239   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -1.0692    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -0.7898    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -0.7194   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -0.9647    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -0.6815    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    1.0707    1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    2.3891   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095    0.2562   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673    1.4832   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8656    2.4901    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -0.7665   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -1.1949    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -0.6141   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -1.0155    2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722    0.5869    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    0.5096   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5728    3.2709   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143   -0.6073   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5047    0.3187   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1298    3.3831    0.9850 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  9  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 26  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  3  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139207992

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
14
6
19
18
17
10
12
5
20
16
7
2
15
13
8
3
11
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.29
10 -0.15
11 -0.15
12 0.09
13 -0.15
14 -0.15
15 0.54
16 0.04
17 0.37
18 0.5
19 -0.2
2 -0.65
20 -0.18
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.37
27 0.15
3 -0.65
30 0.18
4 -0.57
5 0.58
6 -0.71
7 -0.73
8 -0.57
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 7 donor
1 8 acceptor
3 6 8 17 cation
5 5 6 8 16 17 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
084C253800000001

> <PUBCHEM_MMFF94_ENERGY>
36.7086

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17417531440248517088
11089746 13 18335978671322399123
11128504 68 15913335735674470352
11132069 177 16660358186598599071
11405975 8 18260264118627035395
11543360 7 18131629019336108455
11595378 159 15285352899259215596
11961588 58 15553875728459483872
12403259 415 18335155201427084123
12633257 1 16806433881421789164
13464513 79 9943534029046007784
13675066 3 16732702718964475983
13760787 5 17131562677789903747
13955234 65 17970060054916625891
14178000 29 11167943575723761891
14178342 30 17168991260543478770
1420 369 8790886285200855721
14211702 104 9582933793365224789
14366163 111 18272369754675688273
14528608 73 17988639722619066301
15209294 21 17676485068879802379
15210252 30 18337392746608973496
15239154 128 18412265068505634743
15342816 4 13830127256791076366
17844677 252 18411707560792807131
17959699 21 18341332206518127889
1813 80 12463565167082389963
18186145 218 18334585624307482994
18222031 100 12391507577497600099
19377110 9 14779843709964251707
193927 3 11170176658270242576
20374829 77 12319193801492509550
21033648 29 18260838132436829344
212916 134 17240478126404730147
21304253 335 18409172108201187797
21452121 103 18408035217609671162
21641784 216 16487264236033534073
22079108 93 17967536770667844667
22289505 5 18273497862385995360
23559900 14 17895200987008243166
23590187 173 18411980286678360800
268830 7 18334846191715361943
270888 7 18193273216479163972
2838139 119 18343295981314003417
2916195 48 18334294250164131145
3472631 163 18340484453447336021
34797466 226 17846223276040049005
3680242 22 17821723905941461505
4072396 5 15068609488223358463
4259306 186 12823304493828427133
44062 13 10591505883310461289
4463277 69 10735872880907934529
465052 167 11602817973898424728
474 4 18260829345102657084
495365 180 18334853914030111026
5104073 3 17894631444237480835
57096353 35 15913333485328138375
58807428 26 16226040102631423115
633830 44 18410852136156284591
76465 3 10951783962238092188
7970288 3 8285389130278487152
90127 26 18410583876888804511
960060 61 14908186351883711092

> <PUBCHEM_SHAPE_MULTIPOLES>
377.91
12.64
2.38
1.33
11.74
1.6
0.01
10.03
0.04
-1.26
-0.27
-0.45
-0.29
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
785.86

> <PUBCHEM_SHAPE_VOLUME>
214.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
