131752141
-OEChem-09042108083D
54 56 0 1 0 0 0 0 0999 V2000
-5.3840 0.2194 0.0179 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6770 -1.3439 -1.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8207 0.4505 -0.3915 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5685 -1.2348 1.9411 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8647 -2.3609 0.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7712 -3.1002 0.9075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9160 -0.0507 -3.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1809 1.3364 -0.8643 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7736 -1.0878 -0.4774 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5597 0.5496 1.4200 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5651 -2.6359 1.2551 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0239 3.6460 2.5187 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8992 -0.6324 -0.2940 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4588 -0.7952 1.1630 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6874 -0.3447 -1.1912 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3094 -1.7965 1.2753 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1830 -1.4019 0.3208 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0733 -0.3312 -2.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1375 -1.9096 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3553 -0.8485 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2162 -2.5103 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6518 -0.3882 -0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5127 -2.0499 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7305 -0.9889 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8788 0.7199 -1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3643 1.9646 -1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4886 2.4037 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2065 2.8787 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 2.3457 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3781 3.2959 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1142 2.7630 1.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8321 3.2380 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3818 -1.5556 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1527 0.1793 1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2497 0.6326 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9529 -1.8750 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1727 -0.4074 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8282 0.4323 -2.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4513 -1.3103 -2.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2606 -1.3357 2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8967 -3.1207 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1836 -0.0500 -4.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5419 -0.3861 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0459 -3.3367 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1597 1.3473 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7425 -0.6306 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5311 0.5148 -2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5821 2.7141 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3858 -2.1922 0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8379 2.9270 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9427 1.9918 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6204 3.6629 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4804 2.7153 2.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4976 3.5361 3.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 8 1 0 0 0 0
1 9 2 0 0 0 0
1 10 2 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
4 14 1 0 0 0 0
4 40 1 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
6 16 1 0 0 0 0
6 41 1 0 0 0 0
7 18 1 0 0 0 0
7 42 1 0 0 0 0
8 45 1 0 0 0 0
11 23 1 0 0 0 0
11 49 1 0 0 0 0
12 32 1 0 0 0 0
12 54 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 32 1 0 0 0 0
31 53 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
131752141
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
125
53
102
83
107
128
50
78
40
87
21
120
67
59
129
17
58
52
11
127
105
104
116
95
51
41
24
111
85
88
28
126
13
29
46
123
22
20
106
12
64
103
70
76
6
57
92
98
30
32
110
16
77
99
45
84
73
15
101
61
10
119
91
5
8
115
35
117
54
122
55
47
74
114
94
72
108
90
82
113
63
43
49
39
100
60
124
75
93
31
19
121
86
81
23
71
14
69
9
38
65
4
109
7
18
68
97
27
42
37
26
25
33
112
44
96
34
79
62
2
66
36
89
56
48
80
118
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 1.67
10 -0.65
11 -0.53
12 -0.53
13 0.28
14 0.28
15 0.28
16 0.28
17 0.56
18 0.28
19 0.08
2 -0.56
20 -0.15
21 -0.15
22 0.03
23 0.08
24 -0.15
25 -0.18
26 -0.18
27 0.03
28 -0.15
29 -0.15
3 -0.46
30 -0.15
31 -0.15
32 0.08
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.15
44 0.15
45 0.5
46 0.15
47 0.15
48 0.15
49 0.45
5 -0.36
50 0.15
51 0.15
52 0.15
53 0.15
54 0.45
6 -0.68
7 -0.68
8 -0.68
9 -0.65
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 10 acceptor
1 11 donor
1 12 donor
1 2 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion
6 19 20 21 22 23 24 rings
6 2 13 14 15 16 17 rings
6 27 28 29 30 31 32 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
32
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
21
> <PUBCHEM_CONFORMER_ID>
07DA60CD00000001
> <PUBCHEM_MMFF94_ENERGY>
97.949
> <PUBCHEM_FEATURE_SELFOVERLAP>
86.405
> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17755322389095807492
11456790 92 18115028472837100977
12156800 1 14215392631340304032
12166972 35 18187644653083751850
12788726 201 18199481986583696432
13583140 156 17913217743422556813
14464042 87 18341336587437413360
15238133 3 18339366253699098734
15420108 30 17486752337832600388
20642791 105 17900812756848652528
21033648 29 17894344493552123941
21927370 108 17972872572102422186
22122407 14 18270417005372761201
23559900 14 17313108570222103415
24893992 56 18188772744146920153
35225 105 17183096564355593724
3524813 1 17821725018284977550
469060 322 17534912870973961372
508706 21 18046348801525664155
513532 50 17632297930058789708
5252454 2 18117001189838918878
5265222 85 17687750854187538700
6438718 38 17843123598110902756
> <PUBCHEM_SHAPE_MULTIPOLES>
597.83
10.91
4.22
2.23
11.45
2.5
0.9
-3.07
0.01
-4.01
-2.45
0.4
0.84
-0.46
> <PUBCHEM_SHAPE_SELFOVERLAP>
1265.913
> <PUBCHEM_SHAPE_VOLUME>
334
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$