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Showing structure for CHEM024312: 10-Acetoxytoxol
131750993 -OEChem-09042102473D 36 37 0 1 0 0 0 0 0999 V2000 -1.3470 0.7933 -1.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 3.3408 0.4219 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8989 -1.3925 -0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6309 -0.8501 -0.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 -3.0173 1.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9128 1.5525 -0.3763 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7835 1.9620 0.5906 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3260 1.1281 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0609 0.5102 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 0.7171 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5988 0.9431 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7963 -0.3062 -1.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 0.1168 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 -0.5650 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0820 -0.5035 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2594 1.0851 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -0.1112 0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 0.5559 1.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 -2.5995 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 -3.3595 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3658 2.4464 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0025 1.7786 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 1.4447 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4841 -0.7843 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8193 -0.3627 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3750 -1.1045 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7618 -1.1485 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2725 3.8425 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0234 0.4732 0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5833 2.0071 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2394 1.6435 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 0.2641 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6423 0.2218 2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 -4.4285 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 -3.1641 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 -3.0752 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 17 2 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750993 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 17 24 13 18 53 59 7 48 14 54 82 16 68 78 47 61 57 51 58 69 46 77 45 72 31 5 23 62 56 81 8 11 55 43 32 26 65 41 70 12 64 85 3 49 22 73 38 79 6 60 76 39 37 50 75 21 80 52 83 15 19 71 25 74 42 36 30 20 35 9 34 29 33 84 40 10 28 66 44 2 63 27 67 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 10 -0.28 11 -0.15 12 -0.15 13 0.09 14 0.42 15 -0.15 16 -0.3 17 0.42 18 0.06 19 0.66 2 -0.68 20 0.06 23 0.15 24 0.15 27 0.15 28 0.4 29 0.15 3 -0.43 30 0.15 4 -0.57 5 -0.57 6 0.42 7 0.42 8 -0.14 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 5 1 6 7 8 9 rings 6 8 9 11 12 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 2 > <PUBCHEM_CONFORMER_ID> 07DA5C5100000001 > <PUBCHEM_MMFF94_ENERGY> 49.682 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.696 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17988929938086241660 10906281 52 18201454578994851633 12382932 28 18341902929908472754 12553582 1 17834406987347974830 12633257 1 18271817859720206585 12670545 47 18060144262418901480 12824470 246 17387128882572904682 13004483 165 17767668826238696071 13083527 12 17479724365890671031 13140716 1 18339364187714542464 13294875 104 16900467036132842216 13994607 96 13756950527662468370 14081887 123 18340192064626170226 14115302 16 18260557718333131412 15207287 21 18202282481243129877 15375358 24 18273211976045322545 16945 1 18339942427656676469 200 152 15140963933178718568 20028762 73 18130230479944510511 20510252 161 18199187286996623272 20600515 1 18410864252180178189 20905425 154 17907873803537507511 21501502 16 18193278721967354325 21650355 55 18410287047076885208 23184049 29 18049448342026542235 232386 152 18261400008643275198 23402539 116 18271517611837460389 23419403 2 17542750528531288182 23559900 14 18269570376986963798 23728640 28 18334295391955889715 257057 1 17693090086582398367 2748010 2 18057068932490805543 43471831 8 18119814599491741699 568465 68 17560246941242388578 81228 2 18056222196773673313 8809292 202 18412546509307073912 > <PUBCHEM_SHAPE_MULTIPOLES> 382.24 6.4 3.09 1.41 4.92 1.97 0.15 -0.62 -2.18 -2.36 -0.58 0.52 0.3 0.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 814.295 > <PUBCHEM_SHAPE_VOLUME> 213.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024312: 10-Acetoxytoxol
