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
$$$$