14841178
-OEChem-03242316273D
66 72 0 1 0 0 0 0 0999 V2000
-1.2588 0.7626 0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0640 -0.3458 1.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6958 0.6232 -2.4778 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2823 -0.5144 -0.8772 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2192 -3.1368 -2.6004 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3854 2.5131 1.2546 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5360 -4.3894 -1.5009 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9985 -4.5875 3.0158 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0486 5.3388 -0.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5392 5.3412 0.6192 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4519 -1.1241 2.1295 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2699 0.3721 0.6521 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2826 -1.5016 -1.4151 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0497 -0.1804 -1.3559 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6717 0.4748 -0.0096 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8058 -1.2143 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3793 -0.1115 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7642 -2.3370 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9916 0.1559 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1039 -1.7047 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4425 1.7897 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4511 1.3428 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1444 -2.0611 -1.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9259 -0.6855 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9313 1.2386 0.8107 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7210 0.7735 -0.4191 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8347 -3.7320 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5034 -1.7970 -1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5184 -2.4612 2.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8930 2.9825 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6912 1.7890 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2508 -4.4848 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2061 0.6638 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5922 -3.8502 1.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5945 4.1786 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3925 2.9851 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8442 4.1798 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6559 -0.1876 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1151 1.4148 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0215 -0.2888 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4806 1.3139 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9338 0.4620 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4920 -1.9730 -2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1298 -0.3754 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2624 2.2546 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8739 1.4366 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0397 0.5304 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5787 1.4894 -1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2439 -2.4473 -2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3161 1.3705 -2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7855 -1.9697 2.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9244 2.9922 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1540 0.8736 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3131 -5.5681 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5782 -3.5943 -2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3196 3.1323 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3671 2.9714 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6483 -5.3459 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9565 -0.7863 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7772 2.0829 -1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9908 -5.5290 2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1804 1.9046 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1820 5.1466 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3806 5.1493 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4222 -1.0687 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7465 0.9618 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 50 1 0 0 0 0
4 24 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 55 1 0 0 0 0
6 25 1 0 0 0 0
6 56 1 0 0 0 0
7 27 1 0 0 0 0
7 58 1 0 0 0 0
8 34 1 0 0 0 0
8 61 1 0 0 0 0
9 35 1 0 0 0 0
9 63 1 0 0 0 0
10 37 1 0 0 0 0
10 64 1 0 0 0 0
11 40 1 0 0 0 0
11 65 1 0 0 0 0
12 42 1 0 0 0 0
12 66 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
16 23 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 27 2 0 0 0 0
19 22 1 0 0 0 0
19 24 2 0 0 0 0
20 29 2 0 0 0 0
21 30 2 0 0 0 0
21 31 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 28 2 0 0 0 0
24 28 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 33 1 0 0 0 0
26 48 1 0 0 0 0
27 32 1 0 0 0 0
28 49 1 0 0 0 0
29 34 1 0 0 0 0
29 51 1 0 0 0 0
30 35 1 0 0 0 0
30 52 1 0 0 0 0
31 36 2 0 0 0 0
31 53 1 0 0 0 0
32 34 2 0 0 0 0
32 54 1 0 0 0 0
33 38 2 0 0 0 0
33 39 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
36 57 1 0 0 0 0
38 40 1 0 0 0 0
38 59 1 0 0 0 0
39 41 2 0 0 0 0
39 60 1 0 0 0 0
40 42 2 0 0 0 0
41 42 1 0 0 0 0
41 62 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
14841178
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
100
57
98
71
86
94
51
117
31
88
14
58
103
76
39
91
73
107
44
34
111
93
29
116
68
49
62
82
104
101
17
30
89
70
60
95
83
113
28
64
90
10
102
35
105
81
87
36
75
92
56
112
21
66
97
65
45
106
115
47
12
85
37
109
54
59
99
67
110
50
42
55
72
32
114
96
23
69
77
41
52
108
40
9
61
46
53
74
43
11
48
78
38
84
33
15
3
24
80
18
13
27
79
2
25
8
26
16
63
7
4
20
5
6
22
19
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
60
1 -0.36
10 -0.53
11 -0.53
12 -0.53
13 0.29
14 0.28
15 0.7
16 -0.14
17 0.08
18 -0.14
19 -0.14
2 -0.36
20 0.08
21 -0.14
22 0.14
23 0.08
24 0.08
25 0.28
26 0.42
27 0.08
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 -0.15
32 -0.15
33 -0.14
34 0.08
35 0.08
36 -0.15
37 0.08
38 -0.15
39 -0.15
4 -0.36
40 0.08
41 -0.15
42 0.08
49 0.15
5 -0.53
50 0.4
51 0.15
52 0.15
53 0.15
54 0.15
55 0.45
56 0.4
57 0.15
58 0.45
59 0.15
6 -0.68
60 0.15
61 0.45
62 0.15
63 0.45
64 0.45
65 0.45
66 0.45
7 -0.53
8 -0.53
9 -0.53
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 donor
1 11 donor
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 donor
1 8 donor
1 9 donor
6 1 13 14 15 16 17 rings
6 16 17 19 23 24 28 rings
6 18 20 27 29 32 34 rings
6 2 13 14 15 18 20 rings
6 21 30 31 35 36 37 rings
6 33 38 39 40 41 42 rings
6 4 19 22 24 25 26 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
42
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5
> <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>
986
> <PUBCHEM_CONFORMER_ID>
00E2755A00000001
> <PUBCHEM_MMFF94_ENERGY>
143.5693
> <PUBCHEM_FEATURE_SELFOVERLAP>
108.213
> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18335695044825426065
10190206 1 18200016367163927237
10290309 65 18059871549445423398
10305334 12 18187083927448727714
10653451 467 18341623655215872617
10675989 125 17549550604396983313
11103572 155 18334856062278910178
11763715 3 17834960054586261006
12988421 55 18044650906812831149
13540713 4 18057906683137023790
13782708 43 15430299345055912608
14856354 85 18335423495301696164
15324884 4 17913804689221683463
15351339 4 17555726613061552673
15439362 3 18125441899886589860
15444296 121 18409166615185864104
15513586 35 18056203719824528696
15876981 60 18041848422865608733
15890870 6 18268708312490133249
16114785 44 18342742884700867807
17980427 26 17905600005180757909
18393751 57 18189624830824136533
19246450 95 17467325852465069352
19304671 126 16985756294570175309
21033648 29 18192728743369424981
21756936 100 18411696548285929901
23569943 247 16662021718459662282
3418910 222 17899140692085416884
376196 1 17982737364239696055
4073 2 18409451376086628938
4144715 1 18336555945466441386
4403749 210 18060126679318696488
4938544 92 18410576188754536888
5080951 261 17894627067612992895
508706 21 18273214213865592084
513202 73 18268433618828127890
6086070 43 16414898787435049714
6376802 137 17607261032018148339
6700243 42 17839221641486406572
7288768 16 18337674088588592125
9555976 147 18261398866698848396
9896288 288 18408609179411606826
9981440 41 18201152166200019439
> <PUBCHEM_SHAPE_MULTIPOLES>
793.91
17.76
6.44
1.96
48.33
1.81
0.08
8.93
7.99
-17.3
1.45
-0.87
-2.25
0.97
> <PUBCHEM_SHAPE_SELFOVERLAP>
1813.512
> <PUBCHEM_SHAPE_VOLUME>
405.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$