12708733
-OEChem-12292200183D
51 53 0 1 0 0 0 0 0999 V2000
1.2875 1.4113 0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3268 2.1652 -0.5142 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9934 2.4115 0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6511 0.1009 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4791 -0.8091 0.9528 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2586 0.6303 1.2734 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5137 -0.0948 2.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4048 0.5528 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0801 -1.2872 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6459 1.4892 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5476 -2.3616 -1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0324 -2.7156 -2.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5997 -3.2869 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6047 2.2151 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8764 2.0703 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6713 1.1319 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7093 2.8274 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9615 1.3795 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2552 0.7639 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6449 -0.3950 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3703 -0.1255 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2586 -1.6714 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7267 -1.1846 1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6152 -2.7306 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3494 -2.4870 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 -1.5149 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9448 0.8592 2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9343 -0.3745 3.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2488 -0.8871 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0556 0.8265 2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3004 -0.0687 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8687 0.4790 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7548 1.5837 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2883 -0.7328 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2717 -2.0124 -2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5828 -3.7139 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8521 -2.7117 -3.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9454 -2.9997 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4721 -3.2948 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2070 -4.3067 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9303 1.9168 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8809 3.2666 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3557 0.3685 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5667 3.6531 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2428 0.4087 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0496 1.5218 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6661 0.8861 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6859 -1.8682 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2979 -0.9950 2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3209 -3.7449 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6269 -3.3117 2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 10 2 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 2 0 0 0 0
9 34 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
12708733
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
90
97
114
60
48
45
98
87
111
4
105
95
58
72
133
6
134
100
80
126
31
12
86
136
113
51
62
22
3
50
14
10
94
44
2
104
16
128
131
15
91
43
57
135
21
36
79
93
20
47
69
52
9
74
64
41
5
8
127
25
18
68
11
117
123
88
106
101
54
99
85
77
24
29
102
53
75
110
32
33
63
35
132
82
89
84
13
107
125
70
119
71
67
40
37
46
109
118
130
81
26
30
27
96
103
66
83
7
65
121
115
59
23
19
120
78
34
129
17
49
56
116
61
92
42
39
108
28
122
38
73
55
112
124
76
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.43
10 0.72
11 -0.28
12 0.14
13 0.14
14 0.46
15 -0.18
16 -0.15
17 -0.01
18 -0.04
19 0.32
2 -0.57
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.1
27 0.1
3 -0.28
34 0.15
4 -0.19
43 0.15
44 0.15
47 0.15
48 0.15
49 0.15
5 -0.06
50 0.15
51 0.15
6 -0.1
7 0.09
8 0.09
9 -0.19
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
3 11 12 13 hydrophobe
3 4 7 8 hydrophobe
5 3 15 16 17 18 rings
6 20 21 22 23 24 25 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
25
> <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>
1
> <PUBCHEM_CONFORMER_ID>
00C1EB7D00000001
> <PUBCHEM_MMFF94_ENERGY>
51.0357
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447
> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18186525431745715898
10981352 41 18339651161014880395
11089746 13 9943533989674065840
11135609 12 18410015416091117024
11315621 136 18261402156570054756
11370993 144 17845659149260378443
11796584 16 18113888339277068605
12166972 35 16008743611228798322
12422481 6 18271823289366015803
12633257 1 16558464292316166749
13103583 49 18129113371703256353
13255334 9 18410292471551748510
1361 87 18053395305002159334
13911882 115 18271802398428810002
14251751 18 17749383784828094589
14950920 106 17203045304898385955
15510800 12 18334855035217061351
15537594 2 17989483035168473764
15799311 1 18267325212270236701
17780758 139 18341894117474754697
17913733 40 17417794163699155290
1813 80 17676494981833231213
193927 3 18333452036688696861
1979834 28 18201723997818585670
21315759 227 18261663814034800927
21521721 280 17917424389681476056
21623969 137 18341609339018904682
21781051 124 18272084960824089602
23424784 1240 18409172103547400563
25222932 49 18040703797402372378
3089732 80 18408608058582988479
3117164 225 18200327515658203025
316301 35 18265609875969377898
3737641 26 18343308058513665207
4073 2 18339356362521603416
44062 13 17749095687444733357
44317340 157 11746940893363630605
4435113 14 18262816149687527003
50080093 196 18052807328475433039
5104073 3 18058161722663360616
613672 6 18338222796045435621
6431902 208 18187919629648252451
6823239 73 18341333271759739958
8863177 126 18341898437763493622
> <PUBCHEM_SHAPE_MULTIPOLES>
496.88
15.68
3.79
1.74
5.52
1.21
0.16
9.3
5.71
0.14
-1.12
-0.95
0.86
3.03
> <PUBCHEM_SHAPE_SELFOVERLAP>
1053.723
> <PUBCHEM_SHAPE_VOLUME>
281.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$