5283128
-OEChem-09032120583D
56 55 0 1 0 0 0 0 0999 V2000
5.3952 0.7737 -2.4109 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7076 3.7424 1.0201 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2115 -1.3722 2.4318 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3778 -1.5929 0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9688 -1.6467 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3992 -2.1964 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7305 -0.2790 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2446 -0.2066 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5852 -3.6264 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7078 -0.6664 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6136 -0.1317 -1.6265 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4739 0.8396 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3215 -0.7205 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5273 1.4912 1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9647 -4.2145 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9367 1.6286 0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5425 2.4075 0.5416 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1821 0.3207 -1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1094 2.0180 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7330 -1.2640 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3298 0.6094 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2528 1.7283 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9660 1.0347 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1156 1.3228 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6553 -1.6136 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3030 -2.3666 -0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7283 -2.1591 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0714 -1.5340 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6538 -0.0805 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0522 -0.3179 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6623 -0.8897 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2074 0.7856 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8478 -4.2775 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3638 -3.6505 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3074 0.0068 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7675 -1.6584 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6966 -1.1197 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5056 1.0059 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3415 0.2858 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7101 -1.3677 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5356 1.7407 2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 0.4477 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5443 2.4219 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1973 -4.2511 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0180 -5.2333 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7327 -3.6139 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7578 2.4151 -0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8195 0.3982 -2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7777 1.9702 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6554 0.5332 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1005 0.7007 -3.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5907 1.7802 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6363 1.1084 -2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6077 4.0299 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4438 1.2487 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1231 -1.7343 2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 51 1 0 0 0 0
2 17 1 0 0 0 0
2 54 1 0 0 0 0
3 20 1 0 0 0 0
3 56 1 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 15 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 18 1 0 0 0 0
11 37 1 0 0 0 0
12 16 2 0 0 0 0
12 38 1 0 0 0 0
13 20 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
18 21 2 0 0 0 0
18 48 1 0 0 0 0
19 22 2 0 0 0 0
19 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 24 2 0 0 0 0
23 53 1 0 0 0 0
24 55 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5283128
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
29
59
46
95
143
14
114
6
25
88
98
120
142
37
111
107
136
55
67
57
75
99
45
56
65
106
127
125
84
104
90
109
86
144
61
115
51
34
132
145
112
113
131
17
42
122
147
82
31
97
118
146
24
64
133
116
130
49
83
69
78
128
77
87
110
16
54
36
13
35
124
91
135
92
60
39
137
72
119
3
103
48
121
94
134
26
32
85
74
62
81
89
105
79
2
140
100
50
102
27
101
73
58
41
5
10
21
126
66
117
93
70
19
47
52
53
108
141
8
139
4
44
68
76
129
96
40
20
11
15
43
38
71
22
12
28
138
33
123
30
7
9
23
80
18
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
11 0.42
12 -0.29
13 0.06
14 0.14
16 -0.29
17 0.42
18 -0.29
19 -0.29
2 -0.68
20 0.66
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.65
38 0.15
4 -0.57
43 0.15
48 0.15
49 0.15
50 0.15
51 0.4
52 0.15
53 0.15
54 0.4
55 0.15
56 0.5
7 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 20 anion
5 5 6 7 9 12 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
24
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
00509D3800000001
> <PUBCHEM_MMFF94_ENERGY>
17.7891
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16845285004598761372
11146346 171 17704083881085911286
11408170 132 8574717906267080104
12643181 29 18413107248249383677
13008946 113 9439142943316922624
13974486 7 18126840728604240095
14359421 15 18115583885783275043
14461889 52 17775284937668429206
14647877 103 10303816492892174339
14918687 75 18186236213924061210
14919807 6 11386358223924534370
15519825 34 18410851058361800530
1768 4 15338824375291821176
19303781 99 18270110344802538455
20609170 45 10810432925584794104
21987483 16 18265332991932710544
22002106 203 17844520201718463383
270888 7 8141544362649913813
5719381 82 18408888464867242651
5874358 3 18187358856847773410
59682541 35 17417806232625529904
636783 213 17894902980998512050
9953998 17 17560800992451399233
> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
34.3
3.94
1.62
35.82
2.12
0.13
37.91
-10.47
-13.79
-1.29
4.09
-0.09
-3.71
> <PUBCHEM_SHAPE_SELFOVERLAP>
893.162
> <PUBCHEM_SHAPE_VOLUME>
287.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$