156907998
-OEChem-12282219283D
73 76 0 1 0 0 0 0 0999 V2000
-5.9114 1.2921 0.5570 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0366 -0.2156 0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9001 -0.7021 0.8389 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9620 -1.8284 -1.3770 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7222 -1.4989 -0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4535 1.2841 -0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4346 3.8347 0.4492 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5733 2.8762 -1.2346 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1627 2.0229 0.3940 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4385 3.9403 1.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1594 -1.3558 -1.2732 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0607 -0.1622 0.1990 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4297 -0.6176 1.6488 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2671 -1.6271 0.7057 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9346 -0.7121 -1.8818 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6516 -1.4747 -1.4792 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4067 -0.9040 -0.3842 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8081 -0.4178 -0.7567 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4198 0.2697 -0.3157 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2378 0.7657 0.1103 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1536 1.8479 0.1200 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4225 2.5794 -0.2329 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8516 2.0439 -0.3308 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5234 1.6210 0.5449 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8518 0.5919 -0.8222 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6688 0.1891 0.0307 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4912 2.9944 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8558 -2.8886 1.0550 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2499 -0.0182 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9993 -0.5878 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6361 -1.9186 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6700 -0.1973 1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4573 -2.3702 1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9985 -0.8655 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5492 -2.1077 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6548 -3.1946 2.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7882 -1.3250 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7175 -1.1635 -2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4362 -1.4419 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8618 -0.1614 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2140 0.7003 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4462 0.4204 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0103 2.2682 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0113 2.7793 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3417 2.1184 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7482 1.6637 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4564 0.5245 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2820 0.1440 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5752 2.6357 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4232 3.4898 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7293 -3.8283 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9285 0.5336 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6638 -0.0376 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0887 -1.7232 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5877 -2.3887 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9105 -1.3565 -2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7083 -1.7416 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2685 1.6301 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5550 -1.4499 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9737 -3.1044 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3263 0.0867 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8081 3.6931 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1707 2.7838 -2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9391 1.9828 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9894 -1.3521 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4225 -3.0322 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7796 -2.3041 2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6500 -3.5780 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1467 -3.9568 2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1192 -1.4966 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6723 4.6585 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0587 -1.7252 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5727 -1.2952 -3.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
3 31 1 0 0 0 0
4 17 1 0 0 0 0
4 56 1 0 0 0 0
5 18 1 0 0 0 0
5 57 1 0 0 0 0
6 20 1 0 0 0 0
6 58 1 0 0 0 0
7 22 1 0 0 0 0
7 62 1 0 0 0 0
8 23 1 0 0 0 0
8 63 1 0 0 0 0
9 24 1 0 0 0 0
9 64 1 0 0 0 0
10 27 1 0 0 0 0
10 71 1 0 0 0 0
11 29 1 0 0 0 0
11 72 1 0 0 0 0
12 19 1 0 0 0 0
12 30 1 0 0 0 0
12 32 1 0 0 0 0
13 32 2 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 37 1 0 0 0 0
14 70 1 0 0 0 0
15 30 2 0 0 0 0
15 38 1 0 0 0 0
16 37 1 0 0 0 0
16 38 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 27 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 29 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 31 1 0 0 0 0
28 33 1 0 0 0 0
28 36 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 34 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 61 1 0 0 0 0
33 35 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
34 37 2 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
38 73 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
156907998
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
68
89
120
75
81
52
40
90
63
18
64
77
65
7
100
30
83
74
124
104
56
11
43
121
35
61
85
5
48
114
102
78
23
69
71
67
73
112
92
58
113
9
51
12
66
108
117
106
15
72
122
80
37
6
95
38
34
24
62
118
79
13
115
125
39
54
32
94
119
116
86
26
60
107
128
28
76
33
93
20
70
111
91
88
103
55
36
53
42
110
87
99
47
98
3
41
101
19
82
123
16
8
25
21
49
96
45
127
97
57
84
14
46
50
44
59
10
27
22
31
109
2
126
29
17
4
105
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.56
10 -0.68
11 -0.68
12 0.05
13 -0.57
14 -0.87
15 -0.57
16 -0.62
17 0.28
18 0.28
19 0.54
2 -0.56
20 0.28
21 0.28
22 0.28
23 0.28
24 0.28
25 0.28
26 0.56
27 0.28
29 0.28
3 -0.56
30 0.11
31 0.28
32 0.04
34 0.23
35 0.37
37 0.41
38 0.47
4 -0.68
5 -0.68
56 0.4
57 0.4
58 0.4
6 -0.68
61 0.15
62 0.4
63 0.4
64 0.4
7 -0.68
70 0.4
71 0.4
72 0.4
73 0.15
8 -0.68
9 -0.68
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
29
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 14 cation
1 14 donor
1 2 acceptor
1 3 acceptor
1 36 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
3 12 13 32 cation
3 12 15 30 cation
3 15 16 38 cation
5 12 13 30 32 34 rings
6 1 17 18 19 20 21 rings
6 15 16 30 34 37 38 rings
6 2 22 23 24 25 26 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
38
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11
> <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>
-1
> <PUBCHEM_CONFORMER_ID>
095A39DE00000001
> <PUBCHEM_MMFF94_ENERGY>
94.5671
> <PUBCHEM_FEATURE_SELFOVERLAP>
147.876
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15430035461479743030
10930396 42 15502366868156343583
11181472 205 18269838610410773323
11578821 258 18336541604824763973
11621639 336 18267305336080287880
11828532 37 13901617610767399950
11966995 178 18408041806474761426
12013929 94 18338797940192511119
12202916 173 12175625075634373492
12522641 24 17968089769230287666
12539765 74 18200596891617335647
12664476 115 17967530173766863820
13165053 68 18192710279595312911
14394314 77 18409733937279375341
14849402 71 18335420188478071461
15064981 194 18190190168336106942
15131766 46 18340196509701095184
15183329 4 18202284705851761552
15198563 99 15338843015365451987
15276724 80 18262514788785369077
15289351 153 18341609304664921904
1577012 14 18342732996990125395
16087824 20 18334296492680924532
1754911 235 18412261744285506439
17686467 74 18187364355613453697
18603816 31 10737581544138709385
2026 5 11599738246520130612
20691028 202 18336265760343637616
21585482 111 18263082115579847885
22122407 14 18410864221930245657
24771293 8 17458346325658385423
25269216 80 17631725105954827263
3418910 222 18202005409368176961
3711267 37 18131355206565249712
394071 54 17458344134823689196
3986486 107 18270976704462960308
4149490 64 10303516347655724685
4169191 19 18410290281846596597
4258327 124 18272932735042429971
44880568 143 18057610867907640853
4625314 4 18411699889512393782
4760202 70 18337659911234429367
5265222 85 18343863334358268935
57303763 176 18198348360858538912
5911458 16 18343023280744371544
6201320 82 17701272330690730025
6698420 124 18260832618464102426
68570916 9 18410847747058722363
> <PUBCHEM_SHAPE_MULTIPOLES>
692.55
34.6
3.76
1.55
2.91
2.33
-0.09
21.92
-5.83
4.11
1.51
-0.02
-0.8
-4.04
> <PUBCHEM_SHAPE_SELFOVERLAP>
1449.423
> <PUBCHEM_SHAPE_VOLUME>
386.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$