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Showing structure for T3D2339: Cercosporamide
10019578 -OEChem-03232318203D 37 39 0 1 0 0 0 0 0999 V2000 -0.9020 -1.5720 0.3653 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8151 1.8044 -0.7129 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4971 3.1124 0.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7495 -2.4936 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 1.1874 -0.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1373 -0.3431 -1.1364 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9656 -1.4211 -0.5482 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 -2.6971 -0.0968 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6156 0.2613 0.7235 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7498 0.7288 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 -1.2273 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 0.7170 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -0.3886 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 0.5945 2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 2.0041 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9864 -0.1999 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4494 -2.0545 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 -0.2804 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7822 -1.5148 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6136 2.1366 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4366 1.0047 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3117 0.3445 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7547 -1.4637 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6137 1.7604 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8344 0.1522 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 1.6760 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0963 0.2275 2.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 -3.0955 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0326 3.1324 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 2.8516 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 -3.3530 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0642 2.0366 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3746 2.4459 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6800 1.8389 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9302 2.1399 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 -2.8276 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6892 -3.5490 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 3 15 1 0 0 0 0 3 30 1 0 0 0 0 4 19 1 0 0 0 0 4 31 1 0 0 0 0 5 21 1 0 0 0 0 5 35 1 0 0 0 0 6 22 2 0 0 0 0 7 23 2 0 0 0 0 8 23 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 22 24 1 0 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10019578 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 10 4 6 2 9 5 8 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.16 10 -0.14 11 -0.06 12 0.49 13 0.08 15 0.08 16 0.03 17 -0.15 18 0.09 19 0.08 2 -0.57 20 -0.15 21 0.08 22 0.49 23 0.54 24 0.06 28 0.15 29 0.15 3 -0.53 30 0.45 31 0.45 35 0.45 36 0.37 37 0.37 4 -0.53 5 -0.53 6 -0.57 7 -0.57 8 -0.8 9 0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 5 1 9 10 11 13 rings 6 10 13 15 18 20 21 rings 6 9 11 12 16 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 147 > <PUBCHEM_CONFORMER_ID> 0098E2FA00000001 > <PUBCHEM_MMFF94_ENERGY> 80.2863 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.027 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18408318869654954357 10616163 171 18412547617324675743 10756046 5 18336265635135341422 10863032 1 18411137991930668924 10967382 1 18337671910438597681 11578080 2 16954457759734785540 12054548 360 18342452664331881347 12403260 363 18408323272877407200 12553582 1 18338786940427084667 12670546 177 18341334405309106150 12707595 3 17203884163012909682 12788726 201 17345196588966169153 13140716 1 18338238167907292435 13224815 77 18341609325944059968 14790565 3 18052825737174274617 15196674 1 18409448068091269079 15536298 74 18411136892577205692 16945 1 18196094330727608306 17349148 13 18113056047761046408 17492 89 18410294666428658582 19591789 44 17328589925874509603 200 152 17775290456511506572 20871999 31 18408599267201307815 21267235 1 18338243755744334983 221357 26 18410850001931805519 221490 88 18264492965101804363 22182313 1 18198599186120593121 22393880 68 18339084792013504838 2334 1 18410565211171744475 23352939 185 18201446933889385017 23402539 116 18408600379339420220 23557571 272 18272941521933230828 23559900 14 18342172246566082520 2748010 2 17255398748539013435 2871803 45 18411134770499579062 335352 9 18121779435028137903 350125 39 18411984642239390281 474 4 17386019355476623916 5104073 3 18408604729782498162 633830 44 16733558108692718608 67856867 119 18335132082271835346 9709674 26 18410301293800072974 9981440 41 17827366793479690488 > <PUBCHEM_SHAPE_MULTIPOLES> 447.84 8.96 2.8 0.97 1.03 0.04 0.42 -1.09 -3.21 -0.68 -0.04 0.39 0.15 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 1006.046 > <PUBCHEM_SHAPE_VOLUME> 236.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2339: Cercosporamide
