123743
-OEChem-03232312523D
73 76 0 1 0 0 0 0 0999 V2000
1.7655 -1.4535 -2.0976 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8086 -2.2679 0.6828 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8707 1.2483 0.1263 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1355 0.4662 -0.9832 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3863 0.6654 -0.9511 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9216 0.1712 0.4320 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3303 0.8806 -0.2373 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3884 0.7027 1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9006 0.8370 -2.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4890 0.3045 0.5621 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1406 0.8062 1.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3596 0.9830 -1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0931 -0.0654 -2.1061 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4264 1.6977 0.4314 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6525 2.7810 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1636 -0.3025 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6084 0.1016 -2.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9378 -0.4595 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9377 1.7794 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8435 1.2431 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2886 1.6129 1.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4327 -0.7316 1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2153 -1.1375 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8764 -1.4668 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1825 -0.2285 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5740 -0.6366 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9411 -2.0950 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8743 -2.3858 1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0087 -3.0500 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3237 -0.6071 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6095 1.7317 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6950 -0.9060 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4644 -0.1782 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6795 -0.3497 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8101 1.2369 2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8103 0.0701 -3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5400 1.7808 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4154 1.8595 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4207 0.3128 2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 1.9425 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9866 0.1920 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7592 0.3400 -3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3466 2.7534 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1394 3.2882 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4041 3.0572 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0469 3.2266 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8719 1.1496 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0734 -0.4904 -2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4158 -1.4254 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6533 0.0948 2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0289 1.8732 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5291 2.4013 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6259 2.2235 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5821 1.8748 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9830 1.4396 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2222 1.9224 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5352 2.3061 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0718 0.5976 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6516 -1.3559 2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0126 0.1924 1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6589 -1.5579 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8528 -1.5475 -2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4433 -0.8648 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1006 -0.4047 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6387 -0.4816 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3209 0.0265 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9680 -2.2699 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8486 -2.3839 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2949 -3.3754 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4563 -1.6509 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9825 -3.0175 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3605 -4.0820 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9891 -2.8215 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 62 1 0 0 0 0
2 24 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 42 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 23 2 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 22 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 25 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 24 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 1 0 0 0 0
23 61 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
123743
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
5
3
8
4
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
10 0.14
13 0.28
16 -0.28
17 0.14
2 -0.57
22 0.06
23 -0.14
24 0.49
61 0.15
62 0.4
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 21 hydrophobe
3 27 28 29 hydrophobe
5 14 20 25 26 27 hydrophobe
5 3 4 7 9 12 rings
6 10 16 18 22 23 24 rings
6 3 4 5 6 8 11 rings
6 5 6 10 13 16 17 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
29
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8
> <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>
5
> <PUBCHEM_CONFORMER_ID>
0001E35F00000001
> <PUBCHEM_MMFF94_ENERGY>
88.1409
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.845
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17131824374241373368
10554248 39 8646227882783954145
10693767 8 16443333252908336866
10906281 52 13254789192138662432
11135609 99 18334011714077771666
11646440 116 16056878022679557346
11828532 37 18053944237385384791
12011746 2 14129069075737260580
12035758 1 16917064460321864967
12166972 35 17822012020905736133
12236239 1 17894635820376761564
12422481 6 16630254679643616725
12596602 18 18412542111113305537
13140716 1 16198998760992386232
13782708 43 18410011022461184867
14068700 675 17603861178803312492
14251764 30 18411133636870702107
14400156 266 11459794584528344920
14765038 42 14620789435541936065
14931854 50 14057004863328777242
15183329 4 13984654842121133901
15188451 53 18411134749668158431
15238133 3 10591760952728197918
17349148 13 17458918032722964824
17913733 40 15770062722446081287
18222031 100 16443343165687632140
20028762 73 18114179722532640346
20775438 99 17025439077986197067
21267235 1 16486982756698519420
21424621 283 10807938176101766637
21521239 73 16443065023552562011
21623969 137 17203328914062508959
21637258 2 18334292072177745373
21781051 124 17703801323181498742
22122407 14 11455593448465007931
221357 26 15719396088487582276
22149856 69 16558486248526347515
2215653 11 15140683565970988080
22393880 68 13984953956143933873
23522609 53 17679050147408063396
23569914 152 14566418465791047483
2748736 6 9799425390895687403
3680242 22 15913037678520243230
392239 28 16271919424523877227
397830 11 18200581600921241185
4340502 62 16702303451043154718
439807 62 17749677393894993163
465052 167 18343863325124021896
5104073 3 16701469939973146491
59682541 52 14707476002144873283
59755656 215 13984660339083160727
6009941 240 17917150473377773065
> <PUBCHEM_SHAPE_MULTIPOLES>
585.07
17.22
2.48
2.14
13.2
0.93
-0.41
16.07
4.52
3
0.37
-1.18
-0.04
-0.27
> <PUBCHEM_SHAPE_SELFOVERLAP>
1219.683
> <PUBCHEM_SHAPE_VOLUME>
331.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$