155906470
-OEChem-12262200203D
51 50 0 1 0 0 0 0 0999 V2000
1.8366 0.2560 -0.2598 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8442 3.0818 0.3778 O 0 5 0 0 0 0 0 0 0 0 0 0
4.1948 1.5937 -1.2270 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4331 0.3818 1.5711 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2562 -2.4380 -0.1733 N 0 3 0 0 0 0 0 0 0 0 0 0
3.8264 -1.0675 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9329 -0.0973 0.5900 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1292 -3.3957 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8439 -2.4439 -0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1677 -2.9840 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6559 1.1672 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2926 2.0247 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6504 0.4647 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0289 0.2904 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2048 -0.1632 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4105 1.6402 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8413 -1.4717 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3509 0.8157 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9123 1.6811 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0564 -1.8303 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6155 1.0730 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6432 1.4214 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8239 -1.1280 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 -0.7866 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5673 -0.5589 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1310 -3.4036 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6873 -4.3959 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1625 -3.0265 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5766 -3.4849 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1273 -2.0618 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8528 -1.8752 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3491 -2.5082 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9609 -4.0576 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1285 -2.8170 1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4475 0.8943 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9472 1.8163 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3698 0.3560 1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2513 -0.4838 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8708 -0.2874 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9660 0.6271 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6491 1.9243 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1818 2.4163 0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1060 -2.2825 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1468 -1.3807 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0291 0.8634 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6296 1.9271 -1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8234 -1.0520 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7814 -1.9547 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4954 -2.7699 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8781 0.9975 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3674 1.4708 -2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 2 0 0 0 0
18 45 1 0 0 0 0
19 22 2 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
M CHG 2 2 -1 5 1
M END
> <PUBCHEM_COMPOUND_CID>
155906470
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
33
47
60
26
71
90
70
25
74
58
7
94
75
77
52
5
32
61
86
103
24
37
99
114
83
42
11
104
92
10
30
69
15
59
65
56
113
98
106
13
87
78
108
73
67
17
31
39
36
100
66
12
45
105
110
107
84
22
89
116
80
27
9
50
46
20
53
79
34
18
54
115
72
29
28
23
112
55
101
40
63
102
64
14
6
111
76
35
93
62
88
91
109
117
19
51
48
16
43
81
85
4
38
97
3
21
82
41
118
57
49
8
68
44
95
1
96
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.5
11 -0.11
12 0.91
13 0.71
16 0.14
18 -0.14
19 -0.29
2 -0.9
21 -0.15
22 -0.15
3 -0.9
4 -0.57
45 0.15
46 0.15
5 -1.01
50 0.15
51 0.15
6 0.5
7 0.28
8 0.5
9 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
3 2 3 12 anion
5 14 15 16 17 19 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
> <PUBCHEM_CONFORMER_ID>
094AF1A600000002
> <PUBCHEM_MMFF94_ENERGY>
47.3279
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576
> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 201 18126557054049827360
11405975 8 18120935006072739233
11475781 23 16661467560003608725
12596602 18 18131638885355769081
12623949 98 18341902852794461895
12730499 353 18411983589619286592
13073987 5 18201720635328756593
13533116 47 18343302574399584731
13726171 33 16198734951385079160
13782708 43 18262521390677441987
13911882 115 18334303093063957099
13955234 65 18341326722103197960
14251740 57 18409733923918784695
14461889 52 18335697303587957297
15537594 2 17704066322347150381
15880784 105 18410860924091629121
17492 89 18268148660611600532
17844677 252 18337676291580124333
19377110 9 18130494301739834385
20369508 70 18044371630980344274
20645477 70 18339364063445262402
21049683 271 18336553699615121540
21197605 99 18337955700487733043
21344244 246 18270694065555803078
22149856 69 18411710889603614609
23559900 14 18192986024394053936
239999 70 18334574599411024050
312423 11 18129105515591133696
4325135 7 17968375749052294973
4340502 62 18272083920629035952
465052 167 18059013865549808438
5104073 3 18271803459270161865
5281201 14 18191020110668081052
54076057 127 17775291590425038582
7495541 125 18116434735181770430
8863177 126 18337955580391971087
90127 26 18041283154062493609
> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
17.34
3.57
1.19
33.54
2.02
0.06
6.01
0.52
-5.02
-0.4
-0.34
0.06
0.8
> <PUBCHEM_SHAPE_SELFOVERLAP>
812.666
> <PUBCHEM_SHAPE_VOLUME>
259.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$