9817607
-OEChem-09042106263D
47 47 0 0 0 0 0 0 0999 V2000
-2.3181 -1.7570 -0.7818 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3991 -2.3843 1.4365 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4625 2.4137 -1.2627 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3439 3.9481 0.9103 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1054 -0.8746 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3630 -1.7150 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 -0.2845 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0219 -2.2147 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2928 -3.0819 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1599 0.6218 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1813 0.4994 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0380 -3.6194 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9840 -2.5288 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2378 -0.6932 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4672 0.5381 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3463 0.9129 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8717 1.3081 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6302 2.0578 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1554 2.4528 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0347 2.8278 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8089 1.5728 -2.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4537 -0.0599 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3120 -1.4984 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9877 -2.5691 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1692 -1.1389 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0782 -1.1077 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4055 -1.3518 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1904 -2.7983 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9275 -3.9296 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1196 -2.4935 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8245 0.0544 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0757 1.1422 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4081 1.3829 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5914 1.3523 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3984 -0.1409 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1340 0.8792 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8575 -4.2808 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5422 -4.2215 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9720 -0.9813 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7965 -0.4989 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0833 0.2860 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7432 1.0277 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4815 3.0435 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7681 4.3514 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0529 0.5583 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0328 1.5848 -3.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7148 1.9895 -2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 13 2 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 20 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
9817607
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
77
73
90
37
95
21
58
49
99
57
34
76
15
41
64
8
14
67
93
26
80
97
10
5
22
83
16
87
45
18
19
85
54
65
56
28
2
13
11
55
39
38
25
35
71
89
1
48
92
91
63
61
23
96
68
32
52
17
47
36
7
72
62
9
24
79
51
74
82
42
33
98
86
50
20
59
81
78
4
27
31
60
12
66
6
44
43
46
75
94
84
88
69
53
40
70
29
30
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
12 0.06
13 0.66
14 0.42
15 -0.14
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 0.08
21 0.28
3 -0.36
4 -0.53
41 0.15
42 0.15
43 0.15
44 0.45
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
3 5 6 7 hydrophobe
3 7 10 11 hydrophobe
3 8 9 12 hydrophobe
6 15 16 17 18 19 20 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
21
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
3
> <PUBCHEM_CONFORMER_ID>
0095CE0700000003
> <PUBCHEM_MMFF94_ENERGY>
41.8127
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.936
> <PUBCHEM_SHAPE_FINGERPRINT>
10454371 7 18193574474687105444
10670039 82 18337121124676688422
1100329 8 18267303325570713279
11370993 70 18123743150163865736
11578080 2 14692033331721344025
12173636 292 18125715682519422576
12633257 1 17907009582907929314
128993 33 17691405204928667379
14081887 123 18341323453390284490
14117953 113 18116706305958564156
14840074 17 17895774936240924260
19930381 70 17475510573550665521
20905425 154 17545613708408003950
21623110 236 18263923401057197680
238 59 16821053730647522165
5282940 2 17608382555621867060
5312544 6 17548411510535223513
57091435 65 17328864808097500722
6287921 2 18051144600668423310
7064713 232 18411137992120741816
9925002 15 17337301335269772630
> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
6.98
4.82
1.49
10.29
0.96
0.4
-0.87
-2.3
-2.85
-0.44
0.28
-0.82
-0.48
> <PUBCHEM_SHAPE_SELFOVERLAP>
814.931
> <PUBCHEM_SHAPE_VOLUME>
243
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$