189122
  -OEChem-09032120083D

 39 38  0     1  0  0  0  0  0999 V2000
    1.7016    2.0632    0.2090 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246   -0.6306   -2.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -1.6299    1.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135    0.1956    2.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617    1.3649    0.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254    0.3488    0.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429   -1.2416    1.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    4.6006    0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086   -0.5063   -0.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3630   -0.9791   -0.5696 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447   -1.2369   -0.7171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303   -0.7577   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -0.4316   -0.9279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5943   -0.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1268   -0.8854    0.2109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4097   -0.6004   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    1.0079   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099   -1.1715   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625    0.3409    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956   -1.8655   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213   -0.9101    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    3.5785   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036   -1.6260   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0491    0.1274   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832   -0.9832   -1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -1.5170    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621    0.2555    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -1.7794    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -0.4642    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008    1.0307   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931    1.4653   -1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1501   -1.1462    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3161   -1.7890   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -0.8482   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168   -2.2535   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -2.6842    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6935    0.9963    2.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    3.5716   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792    0.9505    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  4 37  1  0  0  0  0
  5 19  2  0  0  0  0
  6 21  1  0  0  0  0
  6 39  1  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
189122

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
62
32
35
18
26
17
38
68
40
16
28
19
37
13
29
61
57
66
39
51
43
27
58
72
74
70
47
7
46
23
25
14
52
41
55
54
8
5
21
34
6
60
42
64
22
31
50
9
73
59
15
24
48
53
63
45
36
12
69
11
20
3
33
67
2
71
44
65
56
10
49
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.37
10 -0.99
11 -0.73
13 0.36
14 0.06
15 0.33
16 0.57
17 0.23
18 0.57
19 0.66
2 -0.57
20 0.36
21 0.66
22 0.65
29 0.37
3 -0.57
32 0.36
33 0.36
34 0.37
37 0.5
38 0.06
39 0.5
4 -0.65
5 -0.57
6 -0.65
7 -0.57
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 cation
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
3 4 5 19 anion
3 6 7 21 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0002E2C200000001

> <PUBCHEM_MMFF94_ENERGY>
27.6061

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.017

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 18335137571387641821
11405975 8 18336552728235451219
11545043 162 17240479204705168149
12236239 1 18059855051963848391
12403259 118 18130794451919961781
12507557 5 18271529715461189961
12596602 18 18130786737716223555
12616971 3 18271822228603922361
13257819 101 14117513216924168976
13590594 115 18337114470860320992
13899415 154 18408328800505384284
14466204 15 18265897956383944921
14528608 73 9151168749073785918
14739800 52 17415836040205100297
14849402 71 18263369247033482644
15048467 5 17131825474407492522
15238133 3 18338529559599485997
15527383 91 18333168379462047951
17138139 8 12108365818057658385
17980427 26 17981316004869456556
1813 80 18341621369523072622
18785283 64 18116153453489352244
20281389 69 16486968488295305722
21033648 29 17559372704891546907
21041028 32 18409725141148936628
21304253 13 18342172263735655512
21521721 280 17676497159466032626
23622692 88 18131066047722987774
25147074 1 17915731183837845663
5104073 3 18264219165648279515
59755656 215 9727640530984905938
67856867 119 18271805787057864241
7495541 125 16298392365891284582

> <PUBCHEM_SHAPE_MULTIPOLES>
400.57
14.67
3.09
1.43
10.74
5.55
-0.1
-5.02
-6.26
-4.65
0.1
0.88
-0.14
-1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.517

> <PUBCHEM_SHAPE_VOLUME>
242.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$