439285
-OEChem-10191923143D
37 36 0 1 0 0 0 0 0999 V2000
-0.4805 2.1741 0.1151 P 0 0 2 0 0 0 0 0 0 0 0 0
0.7971 1.4189 0.7567 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4307 0.9875 -0.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 2.8508 -1.2382 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9128 -0.2460 -0.9620 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1651 3.1392 1.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3392 -2.8146 -0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4728 -1.0563 -0.0431 N 0 3 0 0 0 0 0 0 0 0 0 0
2.6700 -0.0816 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0069 -0.3367 -1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6373 -1.5997 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5773 -2.2074 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5298 0.4803 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8804 -0.9248 -0.2430 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0340 0.1092 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5427 -1.8930 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2998 -0.6139 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3427 0.7139 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7473 -0.9881 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2000 -0.1545 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4829 0.5963 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2337 -2.1087 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2028 -2.3015 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2708 -0.7594 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2133 -2.9799 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 -2.6076 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8636 -1.8683 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8827 1.0173 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8298 -0.2954 -0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2858 -1.4607 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2545 -0.3838 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6571 0.7084 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2022 -1.3749 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7971 -2.4590 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5894 3.6949 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4531 0.2451 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9924 -2.2982 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 6 2 0 0 0 0
2 13 1 0 0 0 0
3 15 1 0 0 0 0
4 35 1 0 0 0 0
5 14 1 0 0 0 0
5 36 1 0 0 0 0
7 16 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
M CHG 1 8 1
M END
> <PUBCHEM_COMPOUND_CID>
439285
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
128
148
40
114
18
67
150
14
135
74
79
42
32
112
15
90
38
152
11
61
106
111
31
27
126
65
140
146
89
138
110
51
7
73
107
122
97
75
24
56
151
9
23
94
121
10
116
147
6
137
3
104
34
117
86
71
43
153
5
99
26
144
132
77
154
105
83
60
129
141
17
125
123
25
50
115
96
30
2
29
131
118
85
120
145
63
93
78
76
91
139
64
48
52
46
8
45
22
84
44
36
101
81
149
59
133
136
103
53
62
4
143
35
16
19
124
119
130
80
21
47
41
49
58
109
142
13
68
66
20
70
57
55
98
69
82
37
108
12
134
33
113
95
54
72
28
100
102
87
127
39
88
92
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.51
10 0.5
11 0.5
12 0.5
13 0.28
14 0.28
15 0.28
16 0.28
2 -0.55
3 -0.55
35 0.5
36 0.4
37 0.4
4 -0.77
5 -0.68
6 -0.7
7 -0.68
8 -1.01
9 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 cation
> <PUBCHEM_HEAVY_ATOM_COUNT>
16
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
0006B3F500000001
> <PUBCHEM_MMFF94_ENERGY>
21.0912
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.542
> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18268996388630364382
10618630 7 18411979165454435210
12363563 72 18410577309588403443
12553582 1 18340217339944340754
14123255 352 10375874064907133547
14251705 54 18338800125454469883
14251731 5 18410293648510379291
15352361 1 18410853274122281131
18186145 218 11386357106605179089
18915474 69 18259990366328336430
20281475 54 18409733975584986073
20291156 8 18411421747440185051
20388580 30 18262521527762603709
20645477 70 17974279130519949055
20671657 53 18260548960884180717
20871998 22 18338793532669062801
20871999 31 18113336401413630901
21665056 4 17617659856231318013
23557571 272 18057323886397507558
23559900 14 18339629071639101888
25 1 10881394314174887222
4416823 128 18410856598521504579
81228 2 18337389318828854361
9709674 26 18127128568014594454
> <PUBCHEM_SHAPE_MULTIPOLES>
292.93
8.67
3.34
1.07
1.36
1.3
-0.11
-8.45
-0.34
-2.35
0.17
0.38
0.24
-0.11
> <PUBCHEM_SHAPE_SELFOVERLAP>
530.936
> <PUBCHEM_SHAPE_VOLUME>
190.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$