16061195
-OEChem-10181913053D
98 99 0 1 0 0 0 0 0999 V2000
14.1573 -2.5513 -0.9080 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8786 -3.3837 -0.8453 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3280 -0.1276 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4701 0.3900 0.1165 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0419 -1.4360 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9271 -1.2708 -0.3257 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2517 0.3929 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7749 -1.3695 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3692 0.9461 1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4622 -0.3973 2.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2592 -1.7771 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3476 -0.3666 -1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5681 -2.1922 -0.4874 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2114 -0.5375 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1900 -0.3823 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1940 -1.0821 -1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8741 -0.3929 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9130 -2.6374 1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7671 -0.5637 2.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7483 1.3045 -2.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9700 0.1695 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9065 0.0636 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4177 0.4531 -2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6809 -0.5081 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5796 1.2924 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7132 -1.9837 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2770 1.9127 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5526 0.2207 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3473 3.3685 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0876 1.2891 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1837 -0.2375 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7606 1.8431 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1250 0.5738 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7378 0.1512 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5759 1.2182 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2348 1.7710 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5811 -1.3005 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6575 0.9431 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1366 1.0034 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2436 3.2253 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2664 0.5552 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7539 1.4108 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2176 1.4365 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3048 -2.2310 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6609 -1.8113 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9041 -0.8680 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8719 1.8530 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0177 0.5805 2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0155 1.2442 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8812 0.4899 2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7635 -1.2265 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0876 -0.6652 3.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5296 -2.5937 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9164 -0.9327 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8822 -0.3166 -2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6389 -2.4099 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2937 -1.4384 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9762 -0.3121 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1704 -1.5010 -2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9273 -2.3976 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7441 -3.1780 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3887 -3.3288 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3124 0.3815 2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7497 -0.3229 2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2395 -1.1334 3.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7412 1.0136 -2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3900 1.2823 -3.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7169 2.3386 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5635 -3.1137 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1680 -0.5467 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9178 1.2324 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7947 0.0405 -3.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8130 1.4703 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3327 0.4692 -2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1554 -3.6280 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3191 1.9516 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2280 -2.5326 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7274 -2.4408 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2385 -2.1621 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6472 1.2823 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2386 3.9987 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3089 3.6146 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5875 3.6526 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0876 0.2329 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0529 -1.2838 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7520 2.9029 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2804 1.6233 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6016 0.1569 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0774 -1.5166 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5559 -1.6459 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0025 -1.9468 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8272 1.9889 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2781 -0.0441 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7862 3.3784 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2428 3.6327 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6993 3.8402 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0238 -0.4713 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5409 2.4453 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 69 1 0 0 0 0
2 13 1 0 0 0 0
2 75 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
4 43 1 0 0 0 0
5 6 1 0 0 0 0
5 44 1 0 0 0 0
5 45 1 0 0 0 0
6 12 1 0 0 0 0
6 46 1 0 0 0 0
7 12 2 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
9 49 1 0 0 0 0
10 50 1 0 0 0 0
10 51 1 0 0 0 0
10 52 1 0 0 0 0
11 13 1 0 0 0 0
11 53 1 0 0 0 0
11 54 1 0 0 0 0
12 55 1 0 0 0 0
13 16 1 0 0 0 0
13 56 1 0 0 0 0
14 17 2 0 0 0 0
14 22 1 0 0 0 0
15 21 2 0 0 0 0
15 57 1 0 0 0 0
16 17 1 0 0 0 0
16 58 1 0 0 0 0
16 59 1 0 0 0 0
17 23 1 0 0 0 0
18 60 1 0 0 0 0
18 61 1 0 0 0 0
18 62 1 0 0 0 0
19 63 1 0 0 0 0
19 64 1 0 0 0 0
19 65 1 0 0 0 0
20 66 1 0 0 0 0
20 67 1 0 0 0 0
20 68 1 0 0 0 0
21 24 1 0 0 0 0
21 71 1 0 0 0 0
22 25 2 0 0 0 0
22 70 1 0 0 0 0
23 72 1 0 0 0 0
23 73 1 0 0 0 0
23 74 1 0 0 0 0
24 26 1 0 0 0 0
24 28 2 0 0 0 0
25 27 1 0 0 0 0
25 76 1 0 0 0 0
26 77 1 0 0 0 0
26 78 1 0 0 0 0
26 79 1 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
28 31 1 0 0 0 0
28 80 1 0 0 0 0
29 81 1 0 0 0 0
29 82 1 0 0 0 0
29 83 1 0 0 0 0
30 32 1 0 0 0 0
30 84 1 0 0 0 0
31 33 2 0 0 0 0
31 85 1 0 0 0 0
32 35 2 0 0 0 0
32 86 1 0 0 0 0
33 34 1 0 0 0 0
33 87 1 0 0 0 0
34 37 1 0 0 0 0
34 38 2 0 0 0 0
35 36 1 0 0 0 0
35 88 1 0 0 0 0
36 39 2 0 0 0 0
36 40 1 0 0 0 0
37 89 1 0 0 0 0
37 90 1 0 0 0 0
37 91 1 0 0 0 0
38 41 1 0 0 0 0
38 92 1 0 0 0 0
39 42 1 0 0 0 0
39 93 1 0 0 0 0
40 94 1 0 0 0 0
40 95 1 0 0 0 0
40 96 1 0 0 0 0
41 42 2 0 0 0 0
41 97 1 0 0 0 0
42 98 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
16061195
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
133
95
131
9
65
28
15
12
139
90
44
101
112
102
21
99
20
77
27
36
107
8
59
18
76
14
33
55
113
62
23
123
47
106
13
66
100
5
137
120
115
39
128
35
45
6
7
37
19
116
43
97
22
11
86
31
41
10
127
119
111
141
142
52
24
109
136
98
87
94
48
71
25
79
67
125
17
50
91
40
60
93
114
73
124
144
126
30
84
42
92
3
56
122
2
16
54
32
88
74
58
57
49
110
134
70
4
82
75
117
38
138
104
135
64
118
105
46
143
130
83
78
129
72
103
80
132
1
69
34
51
53
96
81
140
61
29
85
108
63
68
89
26
121
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.68
12 -0.29
13 0.28
14 -0.14
15 -0.29
16 0.14
17 -0.28
2 -0.68
20 0.14
21 -0.15
22 -0.15
23 0.14
24 -0.14
25 -0.15
26 0.14
27 -0.14
28 -0.15
29 0.14
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.14
35 -0.15
36 -0.14
37 0.14
38 -0.15
39 -0.15
4 0.28
40 0.14
41 -0.15
42 -0.15
55 0.15
57 0.15
6 0.42
69 0.4
7 -0.28
70 0.15
71 0.15
75 0.4
76 0.15
8 0.14
80 0.15
84 0.15
85 0.15
86 0.15
87 0.15
88 0.15
92 0.15
93 0.15
97 0.15
98 0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 26 hydrophobe
1 29 hydrophobe
1 37 hydrophobe
1 40 hydrophobe
3 3 9 10 hydrophobe
3 8 18 19 hydrophobe
6 3 4 5 6 7 12 rings
6 8 11 13 14 16 17 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
42
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
9
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
00F5130B00000085
> <PUBCHEM_MMFF94_ENERGY>
110.6353
> <PUBCHEM_FEATURE_SELFOVERLAP>
60.899
> <PUBCHEM_SHAPE_FINGERPRINT>
12013929 2 11458430133094013740
12013929 94 18342458119294054537
12559415 86 11671788169767281080
15247644 1 18334857182927614826
21026386 114 17458338621120391283
21026386 80 12901534738504087777
22082594 50 17824256005805514229
23528940 14 18059854005489981727
24893992 56 18412824686967778640
3092352 35 18409167689618251926
59584819 82 17917424386204615727
> <PUBCHEM_SHAPE_MULTIPOLES>
852.6
94.22
2.69
1.64
45.57
0.03
0.22
-50.81
-2.86
-8.93
0.15
0.56
-0.27
0.31
> <PUBCHEM_SHAPE_SELFOVERLAP>
1729.941
> <PUBCHEM_SHAPE_VOLUME>
495.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$