77756
-OEChem-10261503183D
28 28 0 0 0 0 0 0 0999 V2000
-0.4516 0.0072 0.8727 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0498 -1.9159 -0.4593 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2142 0.7881 -1.1962 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7721 -0.0310 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9021 0.2976 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4154 0.3170 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2623 -0.0243 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8482 0.2907 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5697 -0.6815 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3595 1.5440 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8670 -0.3866 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6568 1.8390 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4106 0.8737 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2561 -2.9183 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7816 -1.1020 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9063 0.5369 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7706 -0.2677 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8681 1.3604 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3401 -1.0877 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4377 0.5550 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0561 0.2174 -0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7737 2.2952 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4598 -1.1333 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0802 2.8202 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4207 1.1036 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8019 -2.6186 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3254 -3.1077 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7781 -3.8411 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 6 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 11 2 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 13 2 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
77756
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
75
96
100
116
136
121
132
56
68
89
119
90
70
138
16
126
64
97
134
92
111
38
106
105
137
76
35
87
39
53
99
117
102
81
12
46
73
79
18
131
71
94
48
85
128
93
125
113
129
74
20
78
95
11
52
59
91
4
98
114
58
110
61
54
72
120
69
47
60
62
130
82
22
65
28
3
123
84
40
27
139
17
36
43
86
118
31
107
37
127
77
41
30
135
7
109
49
25
44
104
124
108
2
21
6
122
101
133
23
83
5
14
57
55
88
51
115
32
8
13
33
103
45
80
19
34
15
9
112
24
67
29
63
10
42
66
26
50
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.28
2 -0.36
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.57
4 0.06
6 0.66
8 0.08
9 0.08
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 7 hydrophobe
6 8 9 10 11 12 13 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <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>
1
> <PUBCHEM_CONFORMER_ID>
00012FBC00000001
> <PUBCHEM_MMFF94_ENERGY>
41.6385
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409445891012302950
10980938 120 18343301440190517209
11031198 65 18410013238526990725
11471102 20 18413671313749583064
12532896 13 18195521726104560218
12730499 353 18335428980312712179
12932764 1 17632280273400678645
13380536 305 18340769338147940536
13760787 19 17988923397130521015
14251717 144 18341895181882507255
14415576 193 18335423482232626013
14911166 2 18271257100981035556
15375358 24 17968096443418716323
15757776 16 18343302531085862582
15775835 57 18341332283542384428
16945 1 18411420579404064560
17834072 33 18201997764135705967
18175812 5 18114747139119407165
18186145 218 18272094928118707540
19422 9 17418104195396068685
20201158 50 18335987488710767003
20279233 1 18041003946943975307
20344682 1 17967817162663982948
20645477 70 18272088262820087919
20820808 20 18342455984505346112
21501502 16 18194405485363031449
23402539 116 17385719235577304775
23402655 69 18273214188396591677
23557571 272 17023180484093094341
25 1 18342460369672093356
257057 1 17615119984772387610
2748010 2 18124329443443797794
3060560 45 18411699906754702692
3071541 37 18335424556132439038
33824 294 18409448089756185075
522135 26 18131070428964084549
581208 293 18412539929295883105
7364860 26 18337950082701866122
81228 2 17472403830684790562
81539 233 18260828211015090990
8272917 22 18130516223764466671
> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
7.3
2.04
0.89
10.76
1.62
-0.04
-1.57
-0.72
-2.09
0.36
-0.01
-0.05
0.24
> <PUBCHEM_SHAPE_SELFOVERLAP>
549.629
> <PUBCHEM_SHAPE_VOLUME>
157.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$