10020367
-OEChem-10012103233D
41 43 0 0 0 0 0 0 0999 V2000
-0.3832 0.5787 0.2444 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7305 2.4711 0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2888 -2.2637 -0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6510 0.6134 -1.9932 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8677 -0.0399 0.0152 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8551 -3.2067 -0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9355 0.7412 0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3085 -0.8926 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7385 0.3749 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4534 -0.5263 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8906 -0.1934 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4237 -2.0663 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6962 -1.0404 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0261 -1.7941 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5553 1.5046 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9418 1.3611 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5108 0.0913 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6076 0.0573 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5399 -0.1287 1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9655 0.3707 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6103 0.4345 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8975 0.1847 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0624 3.0880 -1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2667 -0.5051 -2.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5187 0.7857 1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7039 -2.6396 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1135 2.4943 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1118 0.0112 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9966 -0.3203 2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3320 0.2166 2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6230 -2.9674 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0816 -0.9861 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6105 2.3918 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1578 3.4362 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7016 3.9509 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5123 -1.2414 -2.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0043 -0.9678 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7787 -0.1497 -3.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4877 -0.1935 2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0727 1.5744 2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5752 1.0429 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 13 1 0 0 0 0
3 31 1 0 0 0 0
4 20 1 0 0 0 0
4 24 1 0 0 0 0
5 17 1 0 0 0 0
5 32 1 0 0 0 0
6 12 2 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
19 22 2 0 0 0 0
19 29 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 30 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
10020367
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
3
1
4
6
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.16
10 0.05
11 0.03
12 0.47
13 0.08
14 -0.14
15 -0.15
16 0.08
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.08
22 -0.15
23 0.28
24 0.28
25 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
32 0.45
4 -0.36
5 -0.53
6 -0.57
7 -0.36
8 0.09
9 0.08
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
6 1 8 9 10 12 14 rings
6 11 18 19 20 21 22 rings
6 8 9 13 15 16 17 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
25
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <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>
10
> <PUBCHEM_CONFORMER_ID>
0098E60F00000005
> <PUBCHEM_MMFF94_ENERGY>
107.0496
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.786
> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18198601376870276634
10411042 1 17834389404364184435
10498660 4 18341333297039082817
105312 117 18411412887154554575
10591671 39 18335424573834391951
10670039 82 18335431114468606708
10912923 1 17313105275944861168
11796584 16 18343028775073355094
12107183 9 17827904140415181490
12236239 1 17822004346263109362
12390115 104 18199760163442106185
12403259 118 17894633630328659725
12403259 415 18131077016990222947
12596602 18 16660370307085765161
12616971 3 17095522894502708732
12788726 201 17462017762118548130
12969540 114 17274813649810236821
14294032 229 18336553712558610653
14341114 328 17022911146071657809
14386348 63 17561088055174929746
14910302 57 18340493283451587198
15131766 46 15721099394902057262
15238133 3 18040999523296874408
16079462 125 17703500073943099016
17844677 252 18339927124909701528
17980427 23 17530975648863399533
20511986 3 17749376070856334580
20645477 70 16343433838738558230
21033650 10 18264509337891598752
21065201 7 18271810163455829322
21279426 13 18200879461430326702
22061861 79 17060065830444761844
22122407 14 16443072677321921589
23402539 116 18341323482991026814
23557571 272 18202001079465525120
23559900 14 18130234783168509150
23569914 152 16192280427145898125
2916195 48 18201710778215223600
3004659 81 18337393734799045834
3298306 158 17988650657617027518
34797466 226 18059862800079543252
350125 39 18409449207196865713
38570 142 16806758177528156590
4015057 19 16343697763751118002
5104073 3 18263647269140733555
59682541 52 16844446020759191133
6327066 14 18189885419464518941
9981440 41 18334579027596692531
> <PUBCHEM_SHAPE_MULTIPOLES>
473.4
14.86
2.37
1.49
7.39
0.27
0.67
-6.78
0.63
-4.87
0.31
3.71
-0.22
0.99
> <PUBCHEM_SHAPE_SELFOVERLAP>
1039.494
> <PUBCHEM_SHAPE_VOLUME>
256
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$