86052
-OEChem-10081914013D
78 79 0 1 0 0 0 0 0999 V2000
0.8783 -1.3365 -0.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4153 1.4542 -1.6000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9194 -2.2901 0.9325 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5319 -2.4462 1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7759 -1.7872 2.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5088 -2.4979 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0024 -2.6714 -0.4088 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9494 -2.6869 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1965 -1.4700 1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0095 -1.3263 -1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2914 -0.1143 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4000 -3.6422 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1743 -0.6831 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3172 1.2178 -1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5299 2.4937 -0.1858 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0391 -0.6689 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3989 2.6897 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7386 -3.8543 -1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3149 0.0258 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9753 2.7429 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0362 0.0736 -1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9039 2.4098 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8521 2.8814 1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3124 0.7585 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5818 2.8535 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1720 0.7852 -2.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5559 0.0178 0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8244 0.1280 -2.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6415 2.9377 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7714 4.0058 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6397 -3.3301 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8113 -1.5782 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7932 -2.5150 2.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3349 -0.8626 2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2424 -3.3160 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4459 -1.5649 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9885 -2.8177 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1938 -1.9298 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0169 -3.6483 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7642 -2.3951 1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6812 -0.9055 2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7900 -1.3733 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0688 -1.1779 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5179 -0.0501 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2471 -0.2729 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8080 -3.9702 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4289 -3.5847 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3630 -4.4223 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3975 1.3168 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1227 1.1653 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5338 3.3544 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5855 3.6285 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4473 1.9012 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8305 -3.7166 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6539 -4.7939 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5703 -3.9621 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7728 1.8304 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9333 3.5772 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9375 1.6316 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6950 2.2121 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1371 3.3610 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0054 3.8110 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9526 2.0643 2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7227 1.9102 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1701 1.3613 -2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4180 0.6533 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4368 0.3817 0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8041 -0.9987 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 -0.8748 -2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0263 0.5410 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9804 0.7607 -3.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5553 3.8722 2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6497 2.8867 1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5330 2.1054 2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5266 4.9709 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1510 3.8766 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 4.0508 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2260 1.8990 -2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 16 1 0 0 0 0
2 24 1 0 0 0 0
2 78 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 31 1 0 0 0 0
4 32 1 0 0 0 0
5 9 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 37 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 13 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 11 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 14 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 16 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
15 51 1 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 24 2 0 0 0 0
19 27 1 0 0 0 0
20 23 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 26 2 0 0 0 0
21 28 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 25 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 26 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
86052
> <PUBCHEM_CONFORMER_RMSD>
1.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
127
9
96
79
63
82
52
144
53
15
73
1
155
150
11
19
119
86
20
54
80
23
51
135
89
64
128
153
105
111
26
156
134
16
91
141
76
112
22
85
58
10
118
35
152
131
55
21
13
99
139
106
61
98
92
109
116
83
94
129
115
147
14
121
36
68
69
117
17
124
149
5
95
30
126
146
57
12
107
123
72
25
6
48
50
71
74
151
46
40
4
84
138
133
38
122
125
88
67
104
47
7
87
100
2
114
142
137
90
31
154
33
78
37
157
32
18
42
130
27
56
39
34
102
3
43
113
120
93
24
148
70
140
136
108
145
44
28
29
110
132
62
75
59
49
66
97
45
77
103
65
143
41
60
81
101
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
13 -0.14
16 0.08
19 -0.14
2 -0.53
21 -0.14
24 0.08
26 -0.15
27 0.14
28 0.14
3 0.28
65 0.15
78 0.45
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 18 hydrophobe
1 2 donor
1 22 hydrophobe
3 25 29 30 hydrophobe
6 1 3 5 9 13 16 rings
6 13 16 19 21 24 26 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
30
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3
> <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>
9
> <PUBCHEM_CONFORMER_ID>
0001502400000008
> <PUBCHEM_MMFF94_ENERGY>
66.6358
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.549
> <PUBCHEM_SHAPE_FINGERPRINT>
10815517 723 17903343819763014098
11399939 17 15825530545405053905
12107698 1 18200307865939639607
12156800 1 18265593520480513152
12788726 201 18337681934897807782
131258 38 18119219845901937738
13617811 41 18262231120025122589
14466204 15 18410568522301528794
14931854 50 18410288095639522429
15297060 5 18201158745694051043
15420108 30 17254546103173521506
161222 10 18055100695008378437
17138139 8 18409448128452984828
17818456 19 18267011756993888234
19319366 153 18114464436446955075
20511986 3 18113611253609267525
20642791 35 18268704073847087083
20715895 44 17322943453168236973
20764821 26 18336829813692334081
21033650 10 18265075650393372318
21860390 5 17694781126912321758
24941158 1 16271071778152360192
3052486 1 18408878555728649776
392239 28 18411411847751688288
463206 1 18336828602364045409
469060 322 17825419442453651521
5171179 24 18057321910206669361
6700243 42 17843982539651571583
> <PUBCHEM_SHAPE_MULTIPOLES>
605.65
10.95
5.41
1.94
3.13
0.26
0.42
2.65
2.22
5.02
-1.39
-1.53
-0.02
-2.1
> <PUBCHEM_SHAPE_SELFOVERLAP>
1212.331
> <PUBCHEM_SHAPE_VOLUME>
359.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$