445638
-OEChem-09032120363D
48 47 0 0 0 0 0 0 0999 V2000
-7.4634 1.7072 0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0636 1.8811 -1.2234 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9599 -2.0680 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9407 -1.1238 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3381 -2.2868 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2018 -0.8388 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3432 -3.1755 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1525 0.1552 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3452 1.0534 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1509 -0.1901 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7757 2.2911 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8021 -1.4413 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5868 -3.4468 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0735 3.5417 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4297 0.4540 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 -2.6740 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4458 4.7548 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3316 1.4067 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 -1.6559 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4484 -3.0348 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2255 -1.5549 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4322 -0.1753 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0966 -2.7357 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7980 -1.3128 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7341 -1.7804 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9143 -0.4419 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8709 -4.1457 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5675 -2.7654 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6130 1.0942 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4188 -0.2366 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1051 0.8409 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4131 1.2735 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3569 0.0041 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0698 -0.3731 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9893 2.5284 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6710 2.0421 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6000 -1.6217 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9024 -1.2245 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5828 -4.3152 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8911 3.3252 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1947 3.7879 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9838 -0.4748 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1763 0.9039 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5395 -2.9500 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6324 5.0227 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6477 5.6155 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3423 4.5568 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0324 2.3364 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 48 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 15 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 2 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
445638
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
67
127
72
34
117
21
129
9
73
16
25
32
6
2
24
119
8
58
75
112
20
15
78
17
48
105
115
51
37
77
50
84
120
113
29
101
13
114
54
89
39
97
14
124
49
111
11
42
96
28
132
70
131
63
18
27
59
76
43
44
62
125
19
64
7
52
118
92
109
10
121
107
103
33
90
65
93
110
116
12
81
91
38
30
60
126
55
57
83
45
4
41
98
86
85
35
95
79
3
71
128
47
40
61
46
123
82
100
104
22
88
87
31
5
36
80
69
106
66
130
99
108
56
102
94
68
26
23
122
74
53
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.14
13 -0.29
15 0.06
16 -0.29
18 0.66
2 -0.57
39 0.15
44 0.15
48 0.5
7 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
3 1 2 18 anion
3 10 12 16 hydrophobe
3 9 11 14 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
18
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0006CCC600000001
> <PUBCHEM_MMFF94_ENERGY>
3.2556
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.515
> <PUBCHEM_SHAPE_FINGERPRINT>
11386260 185 18126844902377937438
11761917 142 17043167737398380048
12821665 9 18341325704528713079
13944108 23 18411987927868759828
14251764 30 9367078756429777116
14251764 75 18338799034685666548
14429380 56 18337378350225724447
15142526 21 18333450958314718290
155225 6 18337394962590279052
16079462 125 17604709942357249887
1768 85 18336259059656514725
17810953 82 18408606976609451998
18335252 114 18340765923781283670
19427546 62 18411419488314670551
21315764 268 18190739730939159639
21388113 180 18409165540985058780
270888 7 18339642368952405856
2748736 6 18339631364872043392
3472631 163 18272653449934752815
5047190 36 17606687091407375788
5312510 48 18412827966813830176
56616090 13 18409448106910148274
57634706 306 18261100852077627751
> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
18.86
5.81
0.83
27.08
3.06
0.04
24.9
-0.03
-11.55
0.44
0.3
0.11
0.68
> <PUBCHEM_SHAPE_SELFOVERLAP>
656.916
> <PUBCHEM_SHAPE_VOLUME>
226.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$