PC-Compounds ::= { { id { id cid 56673522 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 2, 3, 5, 24, 9, 10, 13, 17, 47, 7, 8, 9, 28, 8, 10, 29, 11, 12, 30, 31, 32, 33, 34, 35, 36, 14, 15, 16, 37, 38, 17, 39, 18, 40, 19, 41, 42, 20, 20, 43, 21, 44, 45, 46, 22, 23, 25, 48, 26, 49, 50, 51, 52, 27, 53, 27, 54, 55 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 10, bottom 8, below 29, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -64634, 10, -4 }, { -74632, 10, -4 }, { -51811, 10, -4 }, { 15071, 10, -4 }, { -62585, 10, -4 }, { 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22127, 10, -4 }, { 5851, 10, -4 }, { 1692, 10, -4 }, { 5841, 10, -4 }, { -7298, 10, -4 }, { -687, 10, -3 }, { 12834, 10, -4 }, { -8216, 10, -4 }, { -10439, 10, -4 }, { -11033, 10, -4 }, { 7237, 10, -4 }, { -2811, 10, -4 }, { -23171, 10, -4 }, { 4684, 10, -4 }, { -6725, 10, -4 }, { -27087, 10, -4 }, { 6308, 10, -4 }, { -18863, 10, -4 }, { 3455, 10, -4 }, { -9504, 10, -4 }, { 13773, 10, -4 }, { 10232, 10, -4 }, { -12145, 10, -4 }, { 11133, 10, -4 }, { -1828, 10, -4 }, { 12014, 10, -4 }, { -10115, 10, -4 }, { 23366, 10, -4 }, { 12535, 10, -4 }, { -14812, 10, -4 }, { -12193, 10, -4 }, { -78, 10, -2 }, { -21275, 10, -4 }, { -564, 10, -3 }, { 691, 10, -4 }, { 17528, 10, -4 }, { 6582, 10, -4 }, { -2971, 10, -3 }, { 1162, 10, -3 }, { -545, 10, -3 }, { -36541, 10, -4 }, { 16475, 10, -4 }, { -403, 10, -4 }, { -22011, 10, -4 }, { -3429, 10, -4 }, { -1763, 10, -3 }, { 23906, 10, -4 }, { 18802, 10, -4 }, { 378, 10, -3 }, { 4807, 10, -4 }, { -22235, 10, -4 }, { 19165, 10, -4 }, { -3884, 10, -4 } }, z { { -2928, 10, -4 }, { 3887, 10, -4 }, { -6526, 10, -4 }, { 1278, 10, -4 }, { 5783, 10, -4 }, { -18, 10, -3 }, { -4988, 10, -4 }, { 5302, 10, -4 }, { 6628, 10, -4 }, { -1081, 10, -4 }, { 19263, 10, -4 }, { 2014, 10, -4 }, { 9842, 10, -4 }, { 5406, 10, -4 }, { -4471, 10, -4 }, { 1853, 10, -4 }, { 2313, 10, -4 }, { -7562, 10, -4 }, { 10651, 10, -4 }, { -4172, 10, -4 }, { 2996, 10, -4 }, { 2611, 10, -4 }, { -3702, 10, -4 }, { -17785, 10, -4 }, { -4473, 10, -4 }, { -10786, 10, -4 }, { -11173, 10, -4 }, { -706, 10, -3 }, { -15221, 10, -4 }, { 3632, 10, -4 }, { 17543, 10, -4 }, { 7495, 10, -4 }, { -9442, 10, -4 }, { 22442, 10, -4 }, { 2075, 10, -3 }, { 26455, 10, -4 }, { 18629, 10, -4 }, { 13639, 10, -4 }, { 10588, 10, -4 }, { -7132, 10, -4 }, { -6642, 10, -4 }, { -2356, 10, -4 }, { -12602, 10, -4 }, { 14764, 10, -4 }, { 19316, 10, -4 }, { -6641, 10, -4 }, { 7804, 10, -4 }, { 7774, 10, -4 }, { -349, 10, -3 }, { -24078, 10, -4 }, { -23037, 10, -4 }, { -1515, 10, -3 }, { -4778, 10, -4 }, { -16006, 10, -4 }, { -16691, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0360C4F200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 808804, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35539, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 16515400738472308717", "100830 39 18411981321634299017", "10299344 5 18411985780442854714", "10674148 151 18187362130488306656", "11135926 11 15769782355618289031", "11181472 205 18262522481709813808", "11273773 118 17530955853063460191", "11315181 36 17775292702304824634", "11408170 108 15338851837022568564", "11408170 132 18410579513904113308", "11456790 92 11530752752963768308", "11524674 6 15985108548075445166", "11719270 70 17561369483197482446", "12082328 90 18335983159473721863", "12104220 1 17917717868738669761", "12166972 35 17917434289280354760", "12539745 222 18058741325044427955", "12758862 11 18131345336761935121", "13885169 127 18413670214570180288", "13914758 101 18409449193820898722", "13964095 4 18410575093400784648", "14251752 14 18411416211422428496", "14294032 229 18115588123802906420", "14849402 71 10737298939290538302", "14856354 85 16805328820870483411", "15183329 4 18410285908825915506", "15328829 1 17240489078545351100", "15419008 91 17917131889001691856", "15461852 350 18131063866607445839", "15510794 2 18060416920640026274", "1577012 14 17676480649184278010", "1768 4 14418140647277920420", "195137 175 18114183046889581060", "21095123 145 12829496947568649152", "21267235 1 18268431403094670387", "21315759 40 12103851167980094634", "21365058 27 15719393927728636737", "21756936 100 17894351086474454259", "21792961 116 17917714608800098947", "23559900 14 17775280607787721523", "249057 25 11959731624559923170", "28498 318 18131635565477748822", "3004659 81 18410009983917525192", "335352 9 18412822491432323133", "4073 2 18041001764779537610", "4098825 35 18333730204666768030", "4107672 100 18408039598049382957", "4169191 19 18271528594116048995", "445580 37 18410576171438056664", "559249 180 18201438112026746903", "5758199 1 16443063898281784320", "59682541 35 11891341945408998205", "6394761 36 17989769986312934232", "9831232 110 18131077035230714350", "9953998 17 8502381053181500383" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5378, 10, -1 }, { 2763, 10, -2 }, { 22, 10, -1 }, { 118, 10, -2 }, { 3615, 10, -2 }, { 23, 10, -2 }, { -3, 10, -2 }, { -722, 10, -2 }, { 924, 10, -2 }, { -43, 10, -1 }, { 4, 10, -1 }, { -17, 10, -2 }, { -4, 10, -2 }, { 18, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1134765, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3058, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 48, 37, 7, 70, 26, 61, 9, 46, 41, 50, 34, 16, 54, 72, 3, 45, 74, 38, 62, 71, 29, 53, 24, 36, 32, 65, 63, 39, 42, 18, 58, 69, 75, 43, 64, 2, 47, 8, 49, 57, 22, 33, 55, 56, 21, 14, 28, 73, 27, 30, 23, 19, 25, 40, 66, 10, 6, 35, 59, 52, 11, 31, 67, 4, 12, 60, 44, 20, 15, 51, 68, 5, 13, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "38", "1 1.33", "10 0.37", "11 0.09", "12 -0.03", "13 0.27", "14 -0.15", "15 -0.15", "17 0.2", "18 -0.15", "19 0.14", "2 -0.65", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.11", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.1", "29 0.1", "3 -0.65", "39 0.15", "4 -0.81", "40 0.15", "43 0.15", "46 0.15", "47 0.42", "48 0.15", "49 0.15", "5 -0.76", "53 0.15", "54 0.15", "55 0.15", "6 -0.19", "7 -0.19", "8 -0.06", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 78, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "6 12 14 15 17 18 20 rings", "6 21 22 23 25 26 27 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }