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Showing structure for CHEM029268: Ketosantalic acid
13855209 -OEChem-03242323283D 40 42 0 1 0 0 0 0 0999 V2000 -0.6702 -2.0465 -0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5364 -0.2569 -0.4804 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2573 1.6099 -0.6452 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7448 0.7859 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6034 -0.4262 0.7376 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8790 0.5036 -0.3933 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4470 0.3544 -0.1273 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1153 -0.8327 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8844 -1.6296 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3272 -0.1353 -1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 1.9201 1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3837 -0.1090 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 1.4478 -1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 -0.8313 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8968 0.0210 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 -0.4356 0.2252 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3086 -0.3674 1.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3705 0.4279 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 -0.5509 1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 1.0994 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4693 -1.4191 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2355 -2.1241 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 -2.3596 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0280 -0.8548 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 0.5952 -2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 2.0927 1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 2.8437 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 1.7347 2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0336 0.7375 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7798 -0.7737 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6161 2.0257 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 1.0321 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2868 2.1824 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 1.0658 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 -0.0097 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4305 -1.4706 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 -1.0446 2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3004 -0.6505 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1042 0.6477 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2526 0.3077 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 18 1 0 0 0 0 2 40 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13855209 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 103 14 46 23 53 39 20 55 10 5 106 104 16 98 61 19 26 57 86 91 83 43 40 59 9 80 92 33 96 17 79 72 49 37 66 100 30 12 75 32 102 58 13 3 45 8 101 95 27 51 64 41 78 67 11 50 89 7 18 63 4 15 65 77 42 36 29 56 82 60 22 2 48 97 62 38 85 76 107 87 71 68 6 52 34 90 88 84 24 70 105 69 31 73 47 44 54 108 28 93 21 94 99 74 81 35 25 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 10 0.09 11 0.09 12 0.06 14 0.45 15 0.06 16 0.06 18 0.66 19 0.1 2 -0.65 20 0.1 3 -0.57 4 -0.19 40 0.5 5 -0.19 6 -0.19 7 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 18 anion 7 4 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00D369E900000001 > <PUBCHEM_MMFF94_ENERGY> 69.9289 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.505 > <PUBCHEM_SHAPE_FINGERPRINT> 10646746 165 18335978671169580821 11471102 20 18131915961953398978 11552529 35 13407664133782757129 12500047 106 18339079392865450210 128620 24 14692571026839790073 12916748 109 18409169913667525665 13583140 156 18411701032089349563 13675066 3 18261111893794707603 13760787 19 15502381148706259843 14178342 30 18044926016479093610 14289901 80 17603877740197037187 15375358 24 18408321111632904288 1601671 61 17894917304027764164 16945 1 18201445779022970026 17349148 13 15769780143298687279 18186145 218 18131359608811418051 19078846 21 16950554484924014773 200 152 15841557357465782058 20279233 1 18408888446890535019 20281475 54 12107788531740214553 20645477 70 18341612560097223070 21033648 29 18411972572943958617 21069387 34 16558765485160491350 212847 35 18333730195591718508 21503847 285 16081375145977946934 22892500 29 18131345341199274424 23402539 116 18341039770357304676 23402655 69 18060701684390781733 23559900 14 17240765038646832170 296302 2 18271809072691872008 3060560 45 17775571940183744950 3286 77 18341889632963978980 4047638 21 18201718478938285882 474 4 17845083150816848504 495365 180 17703215313073683722 4990 188 18131070424495063679 5281201 14 17632583729656136845 633830 44 17560817506405031731 69090 78 18131346431999641967 7495541 125 16271633611867834287 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 9.33 1.56 1.33 11.14 0.11 -0.13 1.07 0.77 -0.69 -0.15 -0.32 0.23 0.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 754.076 > <PUBCHEM_SHAPE_VOLUME> 203 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029268: Ketosantalic acid
