14862689
  -OEChem-05032423213D

 38 41  0     0  0  0  0  0  0999 V2000
    1.4317   -1.3868   -1.9630 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698    1.8826   -0.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    0.1232   -2.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329   -1.3472   -0.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -2.2911   -2.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -1.3615   -2.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639    5.2030   -0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -0.0747    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795   -0.4344    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    1.2379    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968   -1.0705    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178    0.5648    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    2.2525    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727   -1.7145   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -1.7579    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    1.7062    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   -1.3536    2.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    0.2652   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254    3.5500   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -2.6547    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937   -2.0629    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130   -1.0511    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    2.9969    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763   -2.2941    2.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    4.0172    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591   -2.9446    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531   -2.5782    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    1.0036    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -0.8566    2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3904    1.0594   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    4.3002   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -3.1785   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -3.0968    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397    3.3274    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113   -2.5197    3.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262   -3.6763    1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    0.2422   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5543   -2.3062   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 37  1  0  0  0  0
  4 22  1  0  0  0  0
  4 38  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 27  1  0  0  0  0
 16 23  2  0  0  0  0
 16 28  1  0  0  0  0
 17 24  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 25  1  0  0  0  0
 19 31  1  0  0  0  0
 20 26  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 24 26  2  0  0  0  0
 24 35  1  0  0  0  0
 26 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14862689

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 1.49
11 0.03
12 0.08
13 0.08
14 -0.01
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.16
20 -0.15
21 -0.15
22 0.08
23 -0.14
24 -0.15
25 0.54
26 -0.15
27 0.15
28 0.15
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
38 0.45
4 -0.53
5 -0.65
6 -0.65
7 -0.57
8 -0.06
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 1 3 5 6 anion
6 10 13 16 19 23 25 rings
6 11 14 17 20 24 26 rings
6 2 8 9 10 12 13 rings
6 9 12 15 18 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00E2C96100000001

> <PUBCHEM_MMFF94_ENERGY>
80.6727

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.936

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18336818681089773147
107951 10 17540824227520950092
1100329 8 15812838504986196003
11488393 25 17839489986690524606
11578080 2 17242149302469205716
12363563 72 18338508643552203811
12553582 1 18267032648152113523
12788726 201 17903943061730357831
13009979 54 17753054890633953658
13140716 1 17904476651741576993
133893 2 18339658835709430113
138480 1 18336537274663331337
14004458 79 17979080383685332314
14022347 108 18123206601574775611
14787075 74 18187087248086019122
14790565 3 17547298804494056136
14817 1 14802171346487063046
15664445 248 18341626892439869951
16945 1 18266468782943188953
17492 54 17983045459043958044
19591789 44 17687742057465762553
20567600 347 17905896129615720551
20600515 1 18126276446513695713
20602899 9 15762501604024876284
20905425 154 18411134697865118512
21133665 82 18051139383012126932
21421861 104 18409169948080155169
21524375 3 17693093376400480329
23184049 29 18264199223476658105
23366157 5 18187926226781367937
23419403 2 17317281199806702946
23557571 272 17697595490042817846
23559900 14 18336816581014016243
23598288 3 17539989276845249955
25222932 49 17904478859724629391
298252 57 17338444809717851800
3091708 16 10077606251647906865
3411729 13 18267871773366785497
394222 165 18124593343176814131
497634 4 15404479367076342294
57527293 21 17915716735542234690
6138700 20 18338240483332774188
6669772 16 17979359986494444308
7364860 26 18337667632793531011
81228 2 17840592487736195473
9841814 1 18409735062676124307

> <PUBCHEM_SHAPE_MULTIPOLES>
503.7
5.67
5.23
1.83
4.69
8.5
0.98
-6.56
-0.56
-0.32
-0.54
-2.34
-1.41
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1123.799

> <PUBCHEM_SHAPE_VOLUME>
267.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$