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Showing structure for #
439795 -OEChem-10221922013D 59 62 0 1 0 0 0 0 0999 V2000 7.8368 0.8803 -0.6037 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.5498 -2.0411 -0.9614 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 -0.4847 1.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9690 0.2851 -0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0579 -3.0834 -0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0115 -3.4858 1.7138 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0263 1.8502 2.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7125 2.3838 2.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7583 0.1510 0.3588 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3003 -1.3047 -0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8604 -0.3164 -0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0251 1.1125 -1.9829 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8042 -1.6042 -0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7701 -1.1883 -2.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4779 2.1064 -0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3890 -3.5209 -1.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 0.0876 0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 1.1102 -0.1481 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1344 -0.5098 0.7742 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 1.9171 -1.1034 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9296 2.9652 -1.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8704 -0.9801 0.7788 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1461 -2.1823 -0.1114 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3853 -2.7628 0.5410 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1278 1.4569 -0.2241 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5762 2.3251 0.9443 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1502 -1.5104 0.9581 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0665 2.0521 0.9278 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0981 0.5540 0.6557 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7689 0.2754 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1076 -1.0144 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3750 0.0948 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 1.4083 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7817 1.9138 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6546 1.0991 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3372 -0.0392 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 -1.2546 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3653 -1.8690 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 -3.4441 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3582 1.9584 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 3.3812 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 -1.6471 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5403 2.6062 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9642 -0.0343 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8520 -1.7842 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5649 -0.7612 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2439 0.3264 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4847 0.5911 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 1.1897 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 -0.5759 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3451 -3.8752 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8302 -3.8035 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2505 0.9143 2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5504 3.3278 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0286 3.3100 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6714 -0.1071 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4569 1.6095 -2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6837 -2.0012 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4433 -1.4904 -2.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 15 2 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 16 2 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 5 23 1 0 0 0 0 5 51 1 0 0 0 0 6 24 1 0 0 0 0 6 52 1 0 0 0 0 7 26 1 0 0 0 0 7 53 1 0 0 0 0 8 28 1 0 0 0 0 8 54 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 14 59 1 0 0 0 0 17 22 1 0 0 0 0 17 30 1 0 0 0 0 17 35 1 0 0 0 0 18 25 1 0 0 0 0 18 34 1 0 0 0 0 18 36 1 0 0 0 0 19 30 1 0 0 0 0 19 36 2 0 0 0 0 20 33 1 0 0 0 0 20 35 2 0 0 0 0 21 34 2 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 27 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 28 1 0 0 0 0 26 41 1 0 0 0 0 27 31 1 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 29 32 1 0 0 0 0 29 44 1 0 0 0 0 30 33 2 0 0 0 0 31 45 1 0 0 0 0 31 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 33 34 1 0 0 0 0 35 49 1 0 0 0 0 36 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439795 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 29 65 61 47 32 12 33 43 58 14 36 42 52 18 38 7 37 41 62 16 19 23 5 64 54 28 49 9 31 44 48 15 55 22 40 59 56 21 46 39 45 13 3 4 27 63 50 8 60 20 57 51 17 35 26 11 10 30 53 34 25 6 1 24 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 47 1 1.51 10 -0.55 11 -0.77 12 -0.77 13 -0.77 14 -0.77 15 -0.7 16 -0.7 17 0.05 18 -0.47 19 -0.58 2 1.51 20 -0.57 21 -0.85 22 0.54 23 0.28 24 0.28 25 0.65 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 -0.03 31 0.28 32 0.28 33 0.14 34 0.59 35 0.04 36 0.44 4 -0.56 49 0.15 5 -0.68 50 0.06 51 0.4 52 0.4 53 0.4 54 0.4 55 0.4 56 0.5 57 0.5 58 0.5 59 0.5 6 -0.68 7 -0.68 8 -0.68 9 -0.55 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 26 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 21 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 3 17 20 35 cation 3 18 19 36 cation 3 18 21 34 cation 4 1 11 12 15 anion 4 2 13 14 16 anion 5 17 20 30 33 35 rings 5 3 22 23 24 27 rings 5 4 25 26 28 29 rings 6 18 19 30 33 34 36 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0006B5F300000002 > <PUBCHEM_MMFF94_ENERGY> 23.9319 > <PUBCHEM_FEATURE_SELFOVERLAP> 132.284 > <PUBCHEM_SHAPE_FINGERPRINT> 10622 236 18338504327621845751 10906281 52 18041581165037203752 11146346 60 18130240268238087177 11315181 36 18413390917690852969 11476731 50 18200301242651903703 11497681 19 18411699863910570206 12120059 20 18337969959631280766 12144603 126 18410017607331923417 12596602 18 17988923314724341570 13347071 3 18270396221857983031 13692114 37 18336823217076144178 1454969 45 18334858325071910590 14849402 71 18411707603711689536 15684389 69 18410291436728458662 15728490 51 18342453768096603414 1577012 14 18411139095895721137 18365409 1 18267304416635364534 20028762 73 18411695479039929559 20105231 36 15913331295279621812 21792938 703 18338532901337886670 23389318 12 18260264174561349822 23522609 53 18194427531615414848 23559900 14 15864365644079583617 24771293 8 18261117353078527076 3504750 166 18122902024090338065 437795 163 18411698820165367439 4461854 278 17988649644263591935 45266715 3 17240478113329898890 4625314 4 18265897964994692652 4760202 70 18337955704972267172 50009960 94 16374083670056160778 5028188 123 18272098150156427004 54039377 194 18338236072702230087 57035037 87 13479137921705943830 6057620 51 18410575097896212288 > <PUBCHEM_SHAPE_MULTIPOLES> 641.49 25.76 3.5 1.5 0.17 1.81 0.02 8.82 -6.46 1.91 0.04 1.14 -0.3 -4.92 > <PUBCHEM_SHAPE_SELFOVERLAP> 1342.435 > <PUBCHEM_SHAPE_VOLUME> 365.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xaada47b0>
