131769814
-OEChem-10191916343D
39 40 0 1 0 0 0 0 0999 V2000
-2.0098 -1.8461 -2.3422 I 0 0 0 0 0 0 0 0 0 0 0 0
-5.0986 1.9891 1.2623 I 0 0 0 0 0 0 0 0 0 0 0 0
-4.6132 -1.7586 0.4998 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0435 2.7030 -0.2564 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1458 -1.9863 -0.7245 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4195 -0.5618 -0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3606 -2.9747 0.9164 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5448 -2.8570 -0.2684 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3253 -2.3730 0.7642 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3961 -1.2175 1.5958 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5815 -1.5962 0.0793 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0500 0.2249 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2718 -1.0171 -0.2107 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7138 0.8869 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5971 1.8845 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5971 0.4996 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2470 2.1079 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3637 2.4951 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3637 1.1101 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2455 -2.1027 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0720 1.8868 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2451 2.2350 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0225 0.7167 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3192 0.2431 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1462 -0.1051 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3688 1.4133 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8491 0.9582 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1187 -0.0412 1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2339 -0.7580 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4595 2.1928 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6753 -0.2701 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2786 3.2709 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5162 0.8047 1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7672 -2.3646 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3084 -0.9023 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2647 3.1507 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 0.4540 -1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4794 -2.6786 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7645 -3.6630 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 26 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 9 2 0 0 0 0
3 10 2 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
5 20 1 0 0 0 0
5 38 1 0 0 0 0
6 24 1 0 0 0 0
7 20 2 0 0 0 0
8 39 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 20 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 26 1 0 0 0 0
22 36 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
131769814
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
37
42
22
94
73
23
44
48
10
45
75
6
2
99
81
85
57
7
82
58
39
5
30
74
46
89
9
87
36
69
40
35
95
65
76
17
70
12
64
91
72
68
83
38
80
88
98
13
52
93
54
49
63
67
50
28
66
86
34
16
61
31
18
96
78
27
100
41
51
25
97
84
33
19
101
14
60
59
55
8
20
71
29
90
4
21
3
92
32
24
56
77
43
79
47
53
11
15
26
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.08
10 -0.65
11 -0.99
12 0.14
13 0.33
14 -0.14
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.08
20 0.66
21 0.08
22 -0.15
23 -0.15
24 0.08
25 0.08
26 0.08
3 1.67
30 0.15
31 0.15
32 0.15
33 0.15
34 0.36
35 0.36
36 0.15
37 0.15
38 0.5
39 0.5
4 -0.17
5 -0.65
6 -0.27
7 -0.57
8 -0.68
9 -0.65
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 hydrophobe
1 10 acceptor
1 11 cation
1 11 donor
1 2 hydrophobe
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 5 7 20 anion
4 3 8 9 10 anion
6 14 15 16 17 18 19 rings
6 21 22 23 24 25 26 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
26
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
2
> <PUBCHEM_CONFORMER_ID>
07DAA5D600000001
> <PUBCHEM_MMFF94_ENERGY>
74.9787
> <PUBCHEM_FEATURE_SELFOVERLAP>
71.164
> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 10881396526151915548
11135609 12 18408884031943677728
11315621 136 18260550056533266852
11595378 159 15051465876873742282
117089 54 18409739481723432450
12107183 9 18339653218066754473
12422481 6 17846218821631708734
12596602 18 16988003928285890018
13402501 40 18408603673474386818
13533116 47 18267584783325012497
13551218 46 18341051908425740295
14420673 8 18198628730994770510
15064986 96 17774450365071995215
15510800 12 17751082616546471811
15537594 2 17822293427046685457
15799311 1 18262821629848914240
16110190 28 18272089383558424172
16728300 4 18413389848244106423
17492 89 18409728490848601388
1813 80 17894913992982804748
19301679 30 18339091501143298331
193927 3 18187364371854670545
20554085 129 16127809635644373641
20764821 26 18333452049521150434
20775530 9 18340192043077590782
21033648 29 14261360141232284569
21403212 168 18198064678000106585
22907989 373 13045930297106545237
22950370 63 18408606954781746104
235170 7 15141247551433495194
23559900 14 18336818732723987921
312425 54 18201154360690931472
338550 245 18411140259720835270
46194498 28 17458341992157541164
463206 1 18270955860248466854
5104073 3 18201720664940087656
7970288 3 18266174114175611099
9981440 41 17489034739299092161
999808 66 18411424990436139554
> <PUBCHEM_SHAPE_MULTIPOLES>
516.72
14.1
3.65
1.48
6.4
0.96
0.38
7.53
-4.95
-0.97
0.08
-1.16
0.58
-1.22
> <PUBCHEM_SHAPE_SELFOVERLAP>
1044.479
> <PUBCHEM_SHAPE_VOLUME>
307.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$