156960857
-OEChem-12282203543D
55 58 0 1 0 0 0 0 0999 V2000
0.5152 -0.1868 1.4150 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5716 -1.6661 -0.0476 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6076 1.2194 -0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0336 0.8754 2.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2082 -1.0778 1.7699 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0859 -2.2077 -0.9048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3247 -3.6337 -2.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4493 -3.4323 1.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3472 -3.8994 -1.2655 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8170 -0.7271 -0.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1655 3.5683 -2.6669 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7373 5.6098 -0.8695 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6846 -0.4173 0.6303 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8892 -0.4300 1.5718 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6550 -0.1566 0.6045 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1701 -0.8070 0.8270 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9701 -2.0584 -0.0283 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4002 1.1781 0.7606 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7026 -1.9430 -0.8656 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5614 -1.2952 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9496 -1.1341 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5595 2.3624 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3916 0.0985 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3578 -3.2527 -1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8336 -2.2214 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6865 0.2306 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0744 2.4274 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2731 3.3869 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1298 -2.0849 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5546 -0.8600 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6972 3.5168 -1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4985 4.4764 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9837 4.5413 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7834 0.3956 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7149 -1.1158 2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4332 -0.3206 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5264 0.0283 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9379 -2.9455 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6760 1.3203 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7801 -1.1899 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6062 -1.3247 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1230 -2.2476 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1741 1.5024 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9122 -1.8033 2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0068 -3.0716 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0149 1.1895 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3030 1.6373 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6432 3.3505 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8144 -2.9295 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7146 5.2674 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1180 -4.4938 -2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1898 -4.0583 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9404 0.1865 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8710 2.7744 -3.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8321 6.2168 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 16 1 0 0 0 0
5 44 1 0 0 0 0
6 17 1 0 0 0 0
6 45 1 0 0 0 0
7 24 1 0 0 0 0
7 51 1 0 0 0 0
8 25 1 0 0 0 0
8 52 1 0 0 0 0
9 24 2 0 0 0 0
10 30 1 0 0 0 0
10 53 1 0 0 0 0
11 31 1 0 0 0 0
11 54 1 0 0 0 0
12 33 1 0 0 0 0
12 55 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
19 24 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 25 2 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 26 2 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 46 1 0 0 0 0
27 31 1 0 0 0 0
27 47 1 0 0 0 0
28 32 2 0 0 0 0
28 48 1 0 0 0 0
29 30 2 0 0 0 0
29 49 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 50 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
156960857
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
135
82
24
66
74
46
11
13
99
98
69
62
133
140
144
59
31
23
119
130
93
28
122
137
42
34
126
38
49
101
73
76
116
16
20
124
111
48
102
107
114
115
96
112
84
9
4
121
60
55
8
139
45
40
6
35
78
104
25
95
64
123
57
117
103
138
80
70
94
68
125
15
26
129
17
29
132
100
108
83
88
41
44
54
134
145
86
79
43
47
72
87
142
128
50
91
89
12
118
18
105
2
77
19
39
63
3
61
97
5
36
58
22
21
75
85
110
71
113
27
51
141
65
37
81
32
33
14
120
127
67
52
136
92
30
90
143
109
53
10
56
131
106
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.56
10 -0.53
11 -0.53
12 -0.53
13 0.56
14 0.28
15 0.28
16 0.28
17 0.28
18 0.42
19 0.34
2 -0.56
20 0.14
21 -0.14
22 -0.14
23 0.08
24 0.66
25 0.08
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 0.08
31 0.08
32 -0.15
33 0.08
4 -0.68
43 0.4
44 0.4
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.5
52 0.45
53 0.45
54 0.45
55 0.45
6 -0.68
7 -0.65
8 -0.53
9 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 10 donor
1 11 donor
1 12 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 donor
1 9 acceptor
3 7 9 24 anion
6 2 13 14 16 17 19 rings
6 21 23 25 26 29 30 rings
6 22 27 28 31 32 33 rings
6 3 15 18 20 21 23 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
33
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7
> <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>
095B085900000001
> <PUBCHEM_MMFF94_ENERGY>
94.3838
> <PUBCHEM_FEATURE_SELFOVERLAP>
101.672
> <PUBCHEM_SHAPE_FINGERPRINT>
10974685 15 17978241452546587942
11062273 19 18267304424998003821
11297010 23 18047456005883538573
11488393 25 18047205312599126219
11513181 2 18056470892786074246
12788726 201 17970913258558735794
131258 43 18200336384701917724
133893 2 17970367003291530289
13402501 40 18272083881394874314
13681431 1 18335993050625064393
13690498 29 17768830670927312534
140371 6 18412267250781434299
14068700 686 18129658596125881362
14725015 67 17981039718076536547
14910302 57 17910113508533408886
14918310 93 17970049232015991428
15324884 4 18198037309818994008
15420108 30 17548393252729501680
15439362 3 17971465449883519449
15475509 8 18268714901464655217
15664445 248 18408322185395983386
15927050 60 17476638050179893352
15961568 22 18408887335269478292
1813 80 18408887308913982097
18365409 1 17984700014388019553
18393751 57 18056733603541578538
18681886 176 18196371648645721832
1979834 28 18201147870836656242
20642791 13 18271239413999567313
20693207 138 17698449823758219430
20739085 24 18199739405437961362
20771845 65 18273496788691657801
21033650 10 17682702631258014090
21049683 118 8357677522503573397
21133665 82 17467359250611856828
21285901 2 18341324483950742714
21304303 282 17106736624383941180
21344244 181 17047710862859481503
21796203 349 17976580308971497434
21857420 4 18337387149954597445
22311459 1 18261663815106127939
2260408 40 17987821681895022091
23559900 14 18337668728358435459
24771750 20 18118975934260648509
25019877 29 17559954484851856644
3298306 158 17831306364378057980
38695281 34 17907862060532618896
4017518 198 17907588278824147932
4066623 53 17977083688197826407
4280585 95 18334006181552784826
4353968 344 18123491405906139366
460360 51 18262811782312006737
46194498 28 18263353850192502455
5081480 168 17968359239577460677
508706 21 17836646323556587182
6004065 56 18270387399999886127
613672 6 18411418388960889143
6376802 90 17476641976201988774
6669772 16 17622180374094057820
6913067 236 18200016366414775458
7399639 24 18128518402626030058
> <PUBCHEM_SHAPE_MULTIPOLES>
608.69
10.16
6.62
1.75
10.02
7.62
0.44
-10.86
0.5
-5.27
3.1
-1.84
0.07
1.04
> <PUBCHEM_SHAPE_SELFOVERLAP>
1330.378
> <PUBCHEM_SHAPE_VOLUME>
325.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$