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Showing structure for CHEM002679: Roridin D
5883014 -OEChem-10091905083D 76 81 0 1 0 0 0 0 0999 V2000 2.5330 2.3020 2.5119 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4073 1.0135 -0.3138 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 2.9267 0.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0652 -1.4365 -0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 -3.9208 0.7629 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 4.0583 -1.7851 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 -3.3731 -1.7979 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3224 -0.8635 0.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7411 -0.4152 -1.8828 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 0.8724 0.6209 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8655 1.4406 1.4119 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2876 -0.3747 -0.2088 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7539 2.0654 0.4012 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4307 2.0845 -0.3600 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2699 1.1122 2.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 2.8564 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5494 0.1049 -1.0291 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4949 0.5777 1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 -1.5182 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2440 -0.9659 -1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4433 -1.0137 -1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 -2.6946 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3878 -2.2755 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 3.6954 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2839 -3.3524 -1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4982 -2.6091 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7558 -2.8624 -0.2060 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8634 -2.5995 1.2765 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6226 3.9260 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 -2.3652 1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 -2.2506 2.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 3.0087 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6650 -0.9313 1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 1.8135 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4721 0.4736 -0.0474 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3219 0.7481 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7872 0.5264 -0.8165 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9760 0.2159 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5233 2.7153 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 1.7499 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 0.3305 3.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 1.2266 3.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1071 2.9213 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 3.8745 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2090 0.6242 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 -0.1652 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1891 1.4536 2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3841 0.2752 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 -1.8884 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5016 -1.1171 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9133 -0.2071 -1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 -1.7653 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1699 -0.7560 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -3.3515 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9514 -3.2906 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9478 -2.9833 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6861 -4.1668 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9107 -3.7591 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6588 -2.8262 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7504 4.8069 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 -2.5531 3.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9341 -3.0703 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 -2.9493 2.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -2.3708 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8302 -1.2699 2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5283 3.1833 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4002 -0.6641 2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8327 -0.2205 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7003 1.7775 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5133 1.1809 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0943 -0.0463 -1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9195 1.5221 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0249 0.9012 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9096 0.3045 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9413 -0.8128 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5824 -0.3531 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 24 2 0 0 0 0 7 26 2 0 0 0 0 8 33 1 0 0 0 0 8 35 1 0 0 0 0 9 37 1 0 0 0 0 9 76 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 24 29 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 29 60 1 0 0 0 0 30 33 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 36 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5883014 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 42 1 -0.3 10 0.09 11 -0.04 13 0.38 14 0.28 15 -0.05 17 0.42 2 -0.56 20 0.28 21 -0.29 22 0.14 23 -0.28 24 0.71 25 0.14 26 0.72 27 0.05 28 -0.04 29 -0.14 3 -0.43 30 0.09 31 0.09 32 -0.15 33 0.28 34 -0.15 35 0.42 36 -0.29 37 0.28 4 -0.43 41 0.1 42 0.1 5 -0.3 53 0.15 59 0.1 6 -0.57 60 0.15 66 0.15 69 0.15 7 -0.57 71 0.15 76 0.4 8 -0.56 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 donor 6 12 17 19 21 22 23 rings 8 2 10 11 12 13 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 38 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0059C48600000001 > <PUBCHEM_MMFF94_ENERGY> 133.4389 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.765 > <PUBCHEM_SHAPE_FINGERPRINT> 10032420 55 17831570986129842596 10864689 126 18262515893614902463 11513181 2 18271530913155764175 11578080 2 17273396491065199026 11828532 37 18041011686760503163 12107698 1 18200589186355478357 12156800 1 17688281526843767098 12166972 35 17203323373397032707 12422481 6 18053368075705990112 12633257 1 17969765557556335961 12645989 146 18271811163967296127 12788726 201 18117285757313992778 13140716 1 18049425230897635176 13383661 66 17629214714575981142 13402501 40 18410297991080537607 1361 2 18341885338534954959 13726171 33 17827103962692488741 14068700 675 17274826779541461986 14725015 67 18192704558281532571 15351339 4 17829333488731995202 17093844 170 18410008862071659488 17349148 13 16486986088992273618 17921350 177 18114733958023219705 19311894 1 17405712475865086415 19315092 285 16773212077458697061 20764821 26 18335426806763718039 20775438 99 18126539405812845911 21033648 29 18058164101821944131 23559900 14 18335144206157559067 3493558 16 17171557512160936334 35225 105 17822274778493727909 42626532 9 17679329561269723602 5081480 168 18126879133251033358 508706 21 18335143046975344737 6376802 137 17415272824717710362 > <PUBCHEM_SHAPE_MULTIPOLES> 729.2 11.01 5.35 2.05 10.13 1.14 -1 -3.07 2.92 -0.94 0.68 -0.71 -0.36 2.99 > <PUBCHEM_SHAPE_SELFOVERLAP> 1558.055 > <PUBCHEM_SHAPE_VOLUME> 398.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM002679: Roridin D
