439975
-OEChem-10221916013D
61 63 0 1 0 0 0 0 0999 V2000
3.6997 -1.1203 -1.2841 P 0 0 1 0 0 0 0 0 0 0 0 0
2.0074 -3.4031 -0.5210 P 0 0 2 0 0 0 0 0 0 0 0 0
-1.9077 -1.0308 1.4509 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4148 0.6484 1.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0455 -3.8134 2.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9371 0.2734 -0.5049 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4269 4.7277 0.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2930 3.5301 2.0728 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7211 -3.3037 0.4550 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3170 2.6945 0.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7372 -1.9767 -0.3075 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6599 0.2743 0.3176 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7274 -0.7362 -2.5188 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3798 -3.2719 -2.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9590 -1.8320 -1.6859 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8937 -4.5958 -0.3106 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6097 3.2558 -2.5205 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3607 0.0584 -0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6247 1.7541 -1.0961 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3763 -3.2854 0.8869 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2820 -2.3225 1.3259 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3204 -2.3986 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2064 -1.0725 0.8428 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0282 3.3663 0.4040 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5091 2.8597 1.7520 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2056 2.5195 -0.0788 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2502 1.3479 1.6928 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8180 1.0412 -0.0722 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1560 -2.2007 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8807 0.7884 3.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2364 0.5542 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6216 0.6603 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2429 1.6011 -1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5353 2.2892 -1.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0205 2.1189 -2.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0107 -4.1326 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8759 -2.5939 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3537 -2.7593 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9758 -2.3074 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9463 -1.0235 1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2195 3.3423 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2275 3.1038 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5448 2.8410 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4190 1.1315 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9819 0.8755 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4055 -1.2784 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5510 -2.1679 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7379 -0.2961 3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0388 1.2388 3.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6866 0.9597 3.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3978 -4.3408 2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2976 0.0501 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7610 5.0204 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3577 3.3200 1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1161 2.2433 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5221 2.2040 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1442 2.0722 -3.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1290 1.5379 -1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8341 3.1595 -1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5804 -1.3959 -3.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8768 -2.4678 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
1 15 2 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
2 16 2 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 20 1 0 0 0 0
5 51 1 0 0 0 0
6 28 1 0 0 0 0
7 24 1 0 0 0 0
7 53 1 0 0 0 0
8 25 1 0 0 0 0
8 54 1 0 0 0 0
9 29 1 0 0 0 0
10 26 1 0 0 0 0
10 55 1 0 0 0 0
12 32 2 0 0 0 0
13 60 1 0 0 0 0
14 61 1 0 0 0 0
17 34 2 0 0 0 0
18 23 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 32 1 0 0 0 0
19 34 1 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 29 1 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
26 28 1 0 0 0 0
26 43 1 0 0 0 0
27 30 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 33 2 0 0 0 0
31 52 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
439975
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
56
124
95
68
26
132
96
61
103
110
71
104
44
137
140
147
54
47
40
114
79
67
49
120
143
89
4
122
109
121
38
118
20
41
24
45
74
34
5
93
53
127
10
48
30
133
31
83
42
111
62
43
87
134
101
72
136
138
131
39
78
21
36
144
148
130
58
135
66
94
86
99
77
12
18
51
46
57
27
75
139
98
142
81
50
17
76
29
129
19
13
69
22
25
65
82
117
70
84
107
9
80
64
63
112
88
126
108
52
97
1
146
6
16
73
106
2
33
102
145
8
28
55
59
15
128
123
35
119
92
85
125
141
105
91
37
116
90
11
113
60
23
100
32
7
14
115
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 1.51
10 -0.68
11 -0.54
12 -0.57
13 -0.77
14 -0.77
15 -0.7
16 -0.7
17 -0.57
18 -0.47
19 -0.49
2 1.51
20 0.28
21 0.28
23 0.58
24 0.28
25 0.28
26 0.28
27 0.28
28 0.56
29 0.28
3 -0.56
31 -0.04
32 0.69
33 -0.12
34 0.62
35 0.14
4 -0.56
5 -0.68
51 0.4
52 0.15
53 0.4
54 0.4
55 0.4
56 0.37
6 -0.55
60 0.5
61 0.5
7 -0.68
8 -0.68
9 -0.55
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 10 acceptor
1 10 donor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 19 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
5 3 20 21 22 23 rings
6 18 19 31 32 33 34 rings
6 4 24 25 26 27 28 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
35
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
3
> <PUBCHEM_CONFORMER_ID>
0006B6A700000003
> <PUBCHEM_MMFF94_ENERGY>
44.0467
> <PUBCHEM_FEATURE_SELFOVERLAP>
101.557
> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 17979385005359751174
10675989 125 17688579468857263876
11513181 2 17979640357252694391
12100795 323 17978505661184504116
12788726 201 16540713415973066165
13402501 40 18335425638274267958
13617811 41 17894351065036814341
140371 6 17907021669073319142
14114206 34 17694825880645932036
14251757 17 18337392647370168000
15351339 4 17903349304029698649
15975801 100 17168419342771696428
16067690 210 16009609957429494725
17921350 177 18264189444179282864
17977149 70 18187083966288224628
20764821 26 18341049709091014452
21857420 4 16387286493553953581
23536364 44 18051992324413163310
23559900 14 18411420630595525385
238 59 18129080381304925686
3298306 158 18410003317242129863
35225 105 17249154454358659462
3524813 1 18335144150344252431
354706 35 17905571687913658605
463206 1 17404584373083593736
508706 21 18334572481628384071
> <PUBCHEM_SHAPE_MULTIPOLES>
629.98
8.96
6.23
2.42
3.81
1.54
0.1
-1.62
-2.63
-2.62
0.26
-0.14
-0.91
5.03
> <PUBCHEM_SHAPE_SELFOVERLAP>
1282.053
> <PUBCHEM_SHAPE_VOLUME>
366.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$