157009900
-OEChem-03242318383D
83 86 0 1 0 0 0 0 0999 V2000
7.9895 0.2874 1.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5530 0.5072 -0.6940 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1240 -0.8088 -0.2588 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2642 0.4345 0.3729 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8152 0.5854 0.0903 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0371 0.1272 -0.4686 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6276 -0.7528 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4627 -0.8382 0.1774 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0475 1.6229 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4810 1.7642 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6987 -1.8814 -0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1334 -1.3249 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4483 1.4932 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0171 -0.8185 0.1380 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8598 -1.7709 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0743 1.0488 -1.0945 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2780 0.8741 -2.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3631 -1.7093 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0690 1.2230 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9702 1.5322 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5787 0.1374 1.2081 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4965 0.5166 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6125 -2.2250 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 2.4800 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8199 0.3892 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2740 -0.0614 0.9835 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5307 -1.5553 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2910 0.9015 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5046 -2.5259 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9463 -2.0142 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1143 2.3619 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0752 -0.9609 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1528 0.1898 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1843 0.0983 0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1842 -1.2558 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3314 1.4132 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4540 2.6037 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7262 2.2095 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7920 2.4941 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6465 -2.8478 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3582 -2.0351 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5406 -1.3819 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7709 -1.9297 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1508 1.1374 2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0721 2.5192 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3593 -0.4741 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1302 -2.8078 -0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2672 -1.5490 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9632 1.0673 -2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6498 1.8737 -2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7908 0.8698 -2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7510 0.1741 -2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8788 -2.5416 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4596 0.7603 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1129 1.1384 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8388 2.2940 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3510 2.1521 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3087 2.0327 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3936 -0.2804 2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1984 1.2019 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6360 -0.4513 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2525 -2.6893 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7060 -2.1883 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3548 -2.8798 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6894 2.5217 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7927 3.0662 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0972 3.0049 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1334 -0.2977 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6513 1.3538 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3036 0.8547 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4060 0.0219 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4569 -1.6475 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3021 0.6206 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2787 0.8042 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5115 -2.3776 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7811 -3.5644 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4402 -2.4132 2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1490 -1.8433 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7079 -1.4931 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0758 -3.0837 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2018 2.7942 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9554 2.9545 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0849 2.4708 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 70 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 33 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 34 1 0 0 0 0
7 18 2 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 20 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 21 1 0 0 0 0
14 23 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 22 1 0 0 0 0
16 24 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
22 25 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 26 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 71 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 72 1 0 0 0 0
28 31 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
30 80 1 0 0 0 0
31 81 1 0 0 0 0
31 82 1 0 0 0 0
31 83 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
157009900
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
55
54
23
53
29
52
24
56
26
37
49
17
16
15
39
42
8
57
25
1
13
32
47
11
4
45
44
20
12
2
14
38
31
28
30
43
41
10
5
51
21
19
40
50
18
35
9
22
27
36
3
34
33
48
6
46
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
15 0.14
18 -0.29
21 0.28
3 0.14
4 0.14
53 0.15
7 -0.28
70 0.4
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 24 hydrophobe
1 31 hydrophobe
3 27 29 30 hydrophobe
5 2 3 6 11 12 rings
6 16 22 25 26 27 28 hydrophobe
6 2 3 4 7 9 10 rings
6 4 5 7 8 15 18 rings
6 5 8 13 14 20 21 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
31
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
095BC7EC00000007
> <PUBCHEM_MMFF94_ENERGY>
98.3317
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.848
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18342737429174426091
10100884 174 18120933069776504579
11135609 12 18408041831885706746
11456790 92 18059848446942074874
11578080 2 16915361428759281986
11646440 116 17989205962554522232
12166972 35 14418137309576635316
13383668 254 14979102748006563490
13668630 136 12324244953425790817
13685833 64 18408602539813295994
13782708 43 17967249793078573898
13914758 101 11383839263959292876
14028597 1 17275109392399922994
14068700 675 17240484741192488253
14747282 305 16299492882852762106
14849402 71 17773590705581881656
14955137 171 18335703862050873869
15183329 4 8502384317182480807
15188451 53 17240480329680800035
15475509 35 17604982629857520002
15510800 12 17531260482341206955
16994733 274 13398642632191760491
18603816 31 15719404958106927673
18608769 82 18409728486521914226
18681886 176 7925626687553381517
19611394 137 18335140933524472337
20105231 36 18202008720687670318
21130935 74 18411420596468565123
21150785 3 9583513222442658473
21267235 1 18412829054189785294
21424621 283 13038912127112947879
21623969 137 18343586243550799271
21637258 2 16443060612462873887
21781051 124 18336841861223389774
21792934 111 18341044121312682289
21792965 106 14978850766580259243
22149856 69 18270981071827469737
22956985 138 15215523904275865850
23522609 53 17751390372422941317
23559900 14 18201423785059767736
3009799 131 9151174255232051511
3178227 256 18201999941330775160
3383291 50 17822583815167959819
392239 28 18200888352671707425
397830 11 18412826919221689387
4073 2 18408045121588309443
4093350 32 16415482636831332430
4340502 62 18341895190736205598
4403749 210 18272646862409449167
504579 68 9223240676008275216
5104073 3 18268146470141337209
6009941 240 18410575055595736657
6081469 158 17822288025054122807
6086070 43 16056584496198713251
6691757 9 15913322516514187863
68570916 9 18261959664509832885
9953998 17 18408604747864433769
> <PUBCHEM_SHAPE_MULTIPOLES>
632.1
21.96
2.54
1.37
10.34
0.34
-0.25
3.4
11.28
1.9
0.2
-0.13
-0.09
1.61
> <PUBCHEM_SHAPE_SELFOVERLAP>
1301.27
> <PUBCHEM_SHAPE_VOLUME>
362
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$