73808497
-OEChem-03242322273D
89 91 0 1 0 0 0 0 0999 V2000
-2.4515 -1.7270 -0.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8302 2.3857 1.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5665 1.3326 -2.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 3.7494 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3593 1.1249 0.8302 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1305 1.7064 0.0114 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1343 -0.3671 1.3027 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4536 0.0007 1.0718 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2869 -0.6168 1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1299 1.4703 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6809 1.2446 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6250 -0.6169 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0643 0.9937 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5715 1.9734 2.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5621 -1.4625 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7484 -0.1115 1.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3414 3.1919 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0344 -0.1496 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8635 0.8666 0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7985 3.9455 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2823 -0.7833 -2.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8493 -2.7423 1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6374 -2.4967 -1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9359 0.2600 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0307 -1.8878 -2.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1417 0.9702 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3086 5.0518 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3532 4.5153 -2.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2891 -3.9001 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0143 -3.8732 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1514 -2.6364 -1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2029 -0.1732 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0623 0.0092 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5624 -4.0096 -0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5603 -5.1572 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5607 -1.1370 2.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3596 0.2382 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3249 0.1787 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8813 -1.3611 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7899 -0.5135 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4651 -1.6901 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3046 -0.1857 2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6572 0.6432 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8668 2.2548 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0977 1.4112 2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6193 2.2655 2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1577 2.8860 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7999 -1.6534 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4810 -1.2123 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8402 -1.1399 2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7028 0.5442 2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7511 -0.1250 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9880 1.5614 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6272 3.2571 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8546 -0.3685 -3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6845 -2.7482 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7820 0.9951 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2022 -2.3693 -3.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3352 1.9487 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5676 5.8547 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2258 5.4931 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5186 4.7061 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4877 5.2072 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1727 5.0580 -2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0286 3.7249 -2.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4423 -4.3351 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9365 -3.7872 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1656 -4.5545 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6186 -3.0666 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4013 -3.2701 -2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6186 -1.6556 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9581 -4.8149 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3381 -3.1023 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6186 -4.2464 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 -5.4507 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3532 -5.0253 2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9297 -5.9744 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4767 -0.8064 2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8024 -1.2270 3.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7435 -2.1317 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8095 -0.6394 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1242 0.7453 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0455 0.9233 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3539 -0.5402 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2028 0.0217 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3982 1.1832 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2477 -1.9765 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8474 -1.8691 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4564 -1.3335 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 23 1 0 0 0 0
2 10 2 0 0 0 0
3 13 2 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
11 19 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 18 2 0 0 0 0
13 18 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 22 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 24 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 26 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
20 54 1 0 0 0 0
21 25 2 0 0 0 0
21 55 1 0 0 0 0
22 29 2 0 0 0 0
22 56 1 0 0 0 0
23 25 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
24 32 2 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
26 33 2 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 36 1 0 0 0 0
32 37 1 0 0 0 0
33 38 1 0 0 0 0
33 39 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 0 0 0 0
39 87 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
73808497
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
42
161
36
64
146
134
38
139
138
46
113
7
132
129
147
8
162
133
26
114
67
118
122
63
87
30
43
51
120
150
154
152
125
33
86
29
12
85
74
149
81
1
28
115
32
102
160
84
97
2
126
135
100
3
56
18
158
62
104
153
39
9
128
11
151
157
116
23
88
101
143
57
68
121
145
35
6
47
163
41
119
137
106
34
142
49
69
92
148
55
24
108
141
123
164
131
20
103
21
77
59
166
95
96
45
58
110
50
159
144
4
127
71
48
22
156
61
79
37
111
54
78
65
80
31
107
27
90
66
73
72
53
13
130
98
89
17
165
91
14
44
136
70
105
76
25
109
94
15
140
155
40
124
60
99
10
83
75
19
112
93
16
82
117
52
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 0.45
12 -0.06
13 0.49
15 0.14
16 0.14
17 0.45
18 0.01
19 0.14
2 -0.57
20 0.06
21 -0.15
22 -0.29
23 0.42
24 -0.29
25 -0.29
26 -0.29
29 -0.28
3 -0.57
32 -0.28
33 -0.28
34 0.14
35 0.14
36 0.14
37 0.14
38 0.14
39 0.14
4 -0.57
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.18
8 0.2
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 20 27 28 hydrophobe
3 23 30 31 hydrophobe
3 29 34 35 hydrophobe
3 32 36 37 hydrophobe
3 33 38 39 hydrophobe
6 1 12 18 21 23 25 rings
6 5 6 7 8 9 10 rings
6 6 8 10 12 13 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
39
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4
> <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>
2
> <PUBCHEM_CONFORMER_ID>
04663A7100000005
> <PUBCHEM_MMFF94_ENERGY>
128.0876
> <PUBCHEM_FEATURE_SELFOVERLAP>
62.208
> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18337685160328206417
11445158 3 17534641591732477957
11578080 2 17386843894259730575
12156800 1 17473007016087078655
12422481 6 17846224375129767724
12597179 24 16753808665072086983
13583140 156 18262243352170141627
13726171 33 13552009098202634495
13911987 19 18114459084954607870
14840074 17 18341898480565343554
14955137 171 18261683687075566961
15849732 13 18412831308831305257
19319366 153 18410580565543424538
3493558 16 13420592895854918678
463206 1 18341612646597955570
469060 322 18337656607886743122
5081480 168 16878499175798301829
563151 248 17988378047357720498
57527358 35 16342289371345125682
57527452 28 17988378030029677578
> <PUBCHEM_SHAPE_MULTIPOLES>
779.12
10.56
6.09
2.37
7.81
0.55
-0.83
-4.17
2.34
1.15
-1.71
-2.08
-0.42
-1.25
> <PUBCHEM_SHAPE_SELFOVERLAP>
1630.613
> <PUBCHEM_SHAPE_VOLUME>
439.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$