222284
-OEChem-09232116083D
80 83 0 1 0 0 0 0 0999 V2000
8.4283 0.6445 -0.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2872 0.0123 0.1257 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6661 -1.1090 0.5847 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0573 -1.0191 -0.0507 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6946 0.3603 0.2868 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5629 -0.4188 0.8897 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3166 1.3472 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1197 0.5180 -0.3802 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1508 -2.3825 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7320 1.5493 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5947 -1.9550 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9596 -2.1558 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8643 0.2524 0.4751 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5351 0.0425 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9489 -0.7622 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8561 1.7012 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4124 -1.9334 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0026 0.8086 -1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4322 -0.6661 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0376 -0.3133 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3411 1.8086 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0718 0.5030 0.2650 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7406 1.7731 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4119 0.3345 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0130 0.1702 -0.3544 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3512 0.9571 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1390 -1.3295 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1854 2.4548 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5123 0.4009 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6532 -1.5939 -2.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8136 -1.0087 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9672 -1.1253 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8515 0.3581 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4036 -0.2228 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3699 1.3832 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2615 2.2158 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1827 -3.1891 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0823 -2.7486 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6465 1.7370 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1451 2.4647 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2573 -2.2670 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9450 -2.4429 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6516 -3.0945 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8391 -2.2953 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0802 0.0298 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1517 0.8977 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3921 0.1241 -1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0434 -0.8588 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7706 1.5960 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3763 2.6533 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0548 -2.8015 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3961 0.0550 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5533 1.7885 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9777 0.8208 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9544 -1.5905 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6032 -0.5614 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1226 -1.3958 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8024 -0.1748 2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4750 2.0909 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7975 2.6215 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0668 0.3133 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1696 2.2064 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3016 2.0625 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7088 2.2738 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3698 1.3861 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1020 -0.1285 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3012 0.6155 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8822 -0.1928 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6409 0.8845 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1513 -1.7996 -0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7719 -1.8528 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3166 2.8620 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0729 2.6604 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0683 3.0059 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4262 0.9750 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3075 0.4563 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7293 -0.6401 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7023 -1.3048 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5830 -2.6622 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0620 -1.0488 -2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 68 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 17 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 20 1 0 0 0 0
13 23 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 21 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 22 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 24 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 22 1 0 0 0 0
21 59 1 0 0 0 0
21 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 25 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 67 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 69 1 0 0 0 0
27 30 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 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
M END
> <PUBCHEM_COMPOUND_CID>
222284
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
8
4
9
6
2
3
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.14
15 -0.28
17 -0.29
19 0.14
22 0.28
51 0.15
68 0.4
8 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 23 hydrophobe
1 30 hydrophobe
3 26 28 29 hydrophobe
5 2 3 6 9 11 rings
6 13 20 24 25 26 27 hydrophobe
6 2 3 4 5 7 10 rings
6 4 5 8 12 15 17 rings
6 8 15 16 19 21 22 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
30
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0003644C00000001
> <PUBCHEM_MMFF94_ENERGY>
90.9091
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.849
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894912962691494840
10076449 9 11383835982963215482
10411042 1 17832142720078186058
11135609 187 18410853248584332891
11135926 11 18259699000522354623
11315181 36 17632860837383960579
12082328 90 18409166619981770583
12236239 1 17989208144091680235
12838862 33 18337379509782536968
13533116 47 18342458102240903018
13690498 29 17987786524120535047
13782708 43 13542465341568485693
14117953 113 18261119573829353044
14251764 18 18343302578599469754
14251764 46 18259704502385562184
14856354 85 16343703249310428493
15131766 46 15794290607525213190
15142383 8 17240198846641461188
15183329 4 18060137631200354107
15352257 5 12103842359007724805
15439362 3 17982163732782906712
15461852 350 18202004364841154580
1577012 14 18411976954032003219
15849732 13 18260832609109029677
18681886 176 17917702539820496131
20105231 36 10159704616242060456
20157964 124 18410014308169195138
21150785 3 17490151919498884705
21298829 104 18334577940605644357
21792934 111 18335973174265083016
23559900 14 18339078314701993961
255183 451 17912371927388375470
2838139 119 18261111898427590197
335352 9 18410580587724291966
350125 39 18335420144953151713
3633792 109 18340491071152922336
4073 2 18113343033286644251
4325135 7 18272370863067426989
4760202 170 18340195333234445469
5104073 3 18189347787725460544
54039377 194 17917145131061195975
59755656 215 18334859398264945875
6009941 240 17385730222093131690
6086070 43 17632293527242487011
6328613 192 18411699885675543795
> <PUBCHEM_SHAPE_MULTIPOLES>
611.52
23.14
2.24
1.21
14.41
0.26
-0.49
-6.8
-4.35
0.18
0.08
1.18
0.2
-0.94
> <PUBCHEM_SHAPE_SELFOVERLAP>
1259.421
> <PUBCHEM_SHAPE_VOLUME>
351.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$