9943917
-OEChem-09042100123D
41 41 0 1 0 0 0 0 0999 V2000
0.3278 -2.5541 -1.5499 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0498 -1.3786 2.1305 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6369 -0.8067 0.6236 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1438 2.8507 -1.8792 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0923 -1.4696 0.3560 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7546 3.8800 0.1426 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3678 -1.0537 -0.1706 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2689 0.3094 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3452 -2.6447 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0696 -2.5319 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6892 -1.3851 -1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1686 -2.1934 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0086 1.4763 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9513 -0.1667 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4630 -1.0484 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9850 2.7880 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2447 0.1090 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9004 0.6846 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4872 1.2361 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 1.8115 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4365 2.0872 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6681 -1.8046 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4794 0.2767 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2083 0.4962 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2392 -3.4815 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1802 -2.8966 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8764 -3.4954 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2123 -1.8014 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8993 -1.1600 -1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5802 -1.5921 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 -1.2122 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0573 1.3519 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8008 1.5442 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0713 -0.5477 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8958 0.4949 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4942 1.4507 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3265 2.4782 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6254 2.9654 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7906 -1.3825 2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7110 4.8162 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6205 3.7945 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 15 1 0 0 0 0
2 39 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 31 1 0 0 0 0
6 16 1 0 0 0 0
6 40 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
9943917
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
84
20
71
2
11
29
44
83
93
34
61
27
5
47
48
81
17
21
31
69
9
68
6
55
70
30
97
54
8
4
36
42
57
45
73
33
89
52
28
12
24
46
32
19
96
82
38
95
23
59
87
13
50
79
18
74
92
56
94
39
76
65
3
49
40
90
85
91
88
14
75
53
37
35
15
62
64
86
77
78
10
98
80
66
60
22
67
7
51
26
16
41
43
58
72
25
63
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.06
11 0.14
12 0.57
13 0.06
14 -0.14
15 0.66
16 0.57
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
3 -0.57
31 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.5
4 -0.57
40 0.37
41 0.37
5 -0.73
6 -0.8
7 0.36
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 2 3 15 anion
6 14 17 18 19 20 21 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
21
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
0097BB6D00000001
> <PUBCHEM_MMFF94_ENERGY>
37.4286
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.658
> <PUBCHEM_SHAPE_FINGERPRINT>
12403259 327 17314532343517250353
12507557 5 18334007272817167819
12553582 1 18338239241316969292
12633257 1 18335983086474653799
12788726 201 18057050322903718871
13140716 1 18411139181731490579
13583140 156 17603864482044535467
13965767 371 17621311334447194867
14123250 116 18122916588029130397
14178342 30 17982172214551369241
15003188 8 17906723705463503505
17093844 170 17328581718097529060
17980427 23 18200857565818582540
192875 21 18269818917732507239
20671657 1 18336269054066770876
21141583 151 17190114141353813412
21665062 11 18191310381400041178
21864079 5 18340496671901182335
22749437 52 18343298154661861513
23557571 272 17274533321490203935
23558518 356 18119254101653403506
474 4 18339082588574202579
5048184 11 18265910218447490541
5895379 119 18201726162824753808
5939293 188 18410578353333878772
7064713 232 18129093433642122569
7097593 13 18187636960302011594
9981440 41 17615400794055489704
> <PUBCHEM_SHAPE_MULTIPOLES>
398.73
7.79
4.07
1.35
1.32
1.86
-0.03
1.57
-2.15
-1.05
0.72
-0.67
0
-2.24
> <PUBCHEM_SHAPE_SELFOVERLAP>
807.288
> <PUBCHEM_SHAPE_VOLUME>
230
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$