15558632
-OEChem-09042103143D
34 33 0 0 0 0 0 0 0999 V2000
6.4614 -0.9317 -0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3975 0.3187 -0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2371 -0.1331 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3228 1.0646 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7022 0.2507 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8776 0.6778 0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9080 1.1367 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8059 -0.7522 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4808 0.7605 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4730 -2.0764 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4467 1.2214 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8030 0.8302 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9499 0.5023 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2602 0.1264 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4060 -0.2033 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2599 -1.3054 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8628 -0.9075 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7161 -0.5795 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1504 -0.8577 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9034 -0.6699 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6323 1.5608 1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4507 1.7990 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0638 0.7566 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8150 0.9224 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6326 -0.0062 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1596 1.8238 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7284 0.0709 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0703 -2.5510 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3223 -2.7150 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5471 -1.9232 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2180 1.9099 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9207 -0.6629 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4120 -2.3387 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5628 -1.2323 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 7 2 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
9 11 2 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
12 13 3 0 0 0 0
13 14 1 0 0 0 0
14 15 3 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 3 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
15558632
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
25
17
36
9
28
10
14
30
19
24
8
5
38
33
26
3
7
23
31
15
13
39
2
29
4
32
11
12
16
20
37
21
40
18
35
6
27
22
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.06
11 -0.09
12 -0.06
16 0.2
17 -0.2
2 -0.57
25 0.15
26 0.15
27 0.15
31 0.15
4 0.14
5 0.28
6 -0.29
7 -0.15
8 0.66
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 16 hydrophobe
1 2 acceptor
> <PUBCHEM_HEAVY_ATOM_COUNT>
18
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
00ED67E800000001
> <PUBCHEM_MMFF94_ENERGY>
7.46
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18273495680341889156
11463208 3 18411421695759062238
11638347 137 18131351929900386259
12539745 222 18131072607130222025
13885169 127 18341049623487678289
14123256 10 16153707617717213496
14251764 46 18410575093253013504
14251920 17 18114465661109090516
14344974 52 8502366725507866363
14729087 3 10519988166946450865
15419008 145 16343430527434707841
155225 1 9871755689919332131
15690457 1 18413105069619477895
1754911 235 13551193290370640851
1818759 1 18334859424636448275
18643901 69 18186238433709782415
20554085 129 8214145110198818212
21095086 128 18409166610600356755
21130990 3 18059299743664914062
21130991 4 18041836187786112434
21150785 3 15502374525929999109
21267235 1 18408321094922942645
232437 2 18412263948236673139
246663 6 18410575084673634913
33532 11 18412823573125985982
33684 2 11746932092332251129
4325135 7 15140960655801926755
57816332 2 13551189974862098880
5937810 71 11675139460335792967
636775 72 10015591610436975835
636775 8 15791739638081370011
67123 10 18333732429249116532
8209 1 12540693721616658897
9995097 26 18186240649237556580
> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
35.93
1.44
0.75
16.18
0.43
0.01
24.2
0.53
-1.28
-0.09
-0.01
-0.07
1.23
> <PUBCHEM_SHAPE_SELFOVERLAP>
690.847
> <PUBCHEM_SHAPE_VOLUME>
214.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$