440534
-OEChem-09042100303D
62 64 0 1 0 0 0 0 0999 V2000
6.9618 0.6204 0.9976 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.2852 4.0678 0.4855 P 0 0 0 0 0 0 0 0 0 0 0 0
3.4029 0.1507 -1.3985 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1975 0.0877 -0.9102 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1802 1.5229 -0.5910 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0156 2.7533 -2.1730 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8412 0.7722 -0.1611 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7712 -1.1012 0.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9050 -2.6730 1.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0438 2.7785 -0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2683 2.1544 1.4072 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1299 0.0562 2.2645 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1675 -0.1856 0.6114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1671 -4.3938 -0.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3566 4.6391 1.5535 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1347 3.4232 1.4214 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8044 5.0667 -0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6932 -1.2760 -0.5787 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4541 -1.5438 -0.2888 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4205 -1.6994 -1.6198 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9824 -3.0560 0.7176 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3022 -5.2868 1.0772 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5440 1.2142 -0.3875 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9818 0.0107 -1.2081 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4796 2.2888 -0.9053 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7795 1.5170 -1.1099 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7484 -0.4432 0.7961 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1965 0.6875 -0.0586 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5424 -1.3454 0.9435 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6713 1.5189 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8811 -1.2340 -0.4242 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5903 -2.0601 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5287 1.7878 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 -1.9147 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7918 -3.1529 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7588 -1.4797 -1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0879 -4.2723 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7147 1.0541 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5229 0.0028 -2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5588 3.1535 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3445 1.8759 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1774 -0.1293 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9541 1.1222 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8748 -0.9671 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1600 1.0547 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9459 2.5445 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3346 -1.9560 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6830 1.3924 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2498 2.2356 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3430 0.7725 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6611 3.4046 -2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4449 -1.5087 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1190 -1.3385 -2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5067 -0.4731 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4084 -2.6447 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2578 -1.1889 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1725 -5.2435 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2802 -6.1052 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9937 2.3405 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6155 -0.1844 3.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1680 5.4881 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4881 4.0185 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
1 13 2 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
2 17 2 0 0 0 0
3 24 1 0 0 0 0
3 26 1 0 0 0 0
4 28 1 0 0 0 0
4 31 1 0 0 0 0
5 23 1 0 0 0 0
5 50 1 0 0 0 0
6 25 1 0 0 0 0
6 51 1 0 0 0 0
7 30 1 0 0 0 0
8 27 1 0 0 0 0
8 54 1 0 0 0 0
9 29 1 0 0 0 0
9 55 1 0 0 0 0
10 33 1 0 0 0 0
11 59 1 0 0 0 0
12 60 1 0 0 0 0
14 37 2 0 0 0 0
15 61 1 0 0 0 0
16 62 1 0 0 0 0
18 24 1 0 0 0 0
18 32 1 0 0 0 0
18 34 1 0 0 0 0
19 31 1 0 0 0 0
19 36 2 3 0 0 0
20 32 1 0 0 0 0
20 36 1 0 0 0 0
20 53 1 0 0 0 0
21 34 2 0 0 0 0
21 35 1 0 0 0 0
22 37 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
26 30 1 0 0 0 0
26 41 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 42 1 0 0 0 0
28 33 1 0 0 0 0
28 43 1 0 0 0 0
29 31 1 0 0 0 0
29 44 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
32 35 2 0 0 0 0
33 48 1 0 0 0 0
33 49 1 0 0 0 0
34 52 1 0 0 0 0
35 37 1 0 0 0 0
36 56 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
440534
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
43
13
20
19
9
23
42
3
44
5
10
6
2
24
15
31
34
14
8
22
41
4
38
21
29
12
32
16
28
33
18
40
7
25
27
37
26
11
17
36
30
35
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 1.51
10 -0.55
11 -0.77
12 -0.77
13 -0.7
14 -0.57
15 -0.77
16 -0.77
17 -0.7
18 0.05
19 -0.7
2 1.51
20 -0.53
21 -0.57
22 -0.8
23 0.28
24 0.54
25 0.28
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.56
30 0.28
31 0.53
32 -0.07
33 0.28
34 0.04
35 0.14
36 0.44
37 0.72
4 -0.56
5 -0.68
50 0.4
51 0.4
52 0.15
53 0.4
54 0.4
55 0.4
56 0.06
57 0.37
58 0.37
59 0.5
6 -0.68
60 0.5
61 0.5
62 0.5
7 -0.55
8 -0.68
9 -0.68
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13
> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 20 donor
1 22 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
3 18 21 34 cation
3 19 20 36 cation
4 1 11 12 13 anion
4 2 15 16 17 anion
5 18 21 32 34 35 rings
5 3 23 24 25 26 rings
5 4 27 28 29 31 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
37
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
7
> <PUBCHEM_CONFORMER_ID>
0006B8D600000001
> <PUBCHEM_MMFF94_ENERGY>
21.4838
> <PUBCHEM_FEATURE_SELFOVERLAP>
132.069
> <PUBCHEM_SHAPE_FINGERPRINT>
10939801 23 18264489671421596668
11136131 41 18189329066053415074
11513181 2 17987242140630467359
12107183 9 18189046646731966306
12422481 6 18264198120208055096
13140716 1 17977384159814594790
13690498 29 10807930471072823481
14020679 6 17458902751741367234
14466204 15 18411699889707202132
14725015 67 18341610469060092625
14790565 3 18410014304185301958
15419008 145 18336539448470885360
15776043 110 18113330934474184072
21756936 100 18271522121147374694
21796203 349 16540219777700377035
23576562 1 10303517404407596795
3459 39 18131338714027631960
392239 28 18191601941614207459
4403749 210 18336252484421170244
6371009 1 18409445925235001997
7226269 152 18200591514238308328
9981440 41 18335710442351987987
> <PUBCHEM_SHAPE_MULTIPOLES>
656.2
16.28
6.49
1.48
15.79
0.09
-0.04
-8.54
-7.76
-6.09
-1.46
1.06
-0.45
-0.9
> <PUBCHEM_SHAPE_SELFOVERLAP>
1345.405
> <PUBCHEM_SHAPE_VOLUME>
380.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$