PC-Compounds ::= { { id { id cid 58895109 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 8, 4, 6, 8, 4, 7, 32, 5, 31, 11, 12, 10, 33, 34, 9, 13, 9, 14, 20, 21, 16, 35, 17, 36, 18, 37, 19, 38, 16, 17, 22, 39, 40, 19, 41, 42, 23, 43, 24, 44, 26, 27, 25, 45, 25, 46, 47, 28, 48, 29, 49, 30, 50, 30, 51, 52 }, order { double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 3, bottom 5, below 31, parity any, 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 }, conformers { { x { { 27595, 10, -4 }, { 17112, 10, -4 }, { 11855, 10, -4 }, { 902, 10, -3 }, { -5922, 10, -4 }, { 18641, 10, -4 }, { 1611, 10, -3 }, { 22132, 10, -4 }, { 20947, 10, -4 }, { 3117, 10, -3 }, { -13095, 10, -4 }, { -12469, 10, -4 }, { 15777, 10, -4 }, { 25143, 10, -4 }, { -33362, 10, -4 }, { -26815, 10, -4 }, { -26188, 10, -4 }, { 19942, 10, -4 }, { 24584, 10, -4 }, { 43074, 10, -4 }, { 30906, 10, -4 }, { -47592, 10, -4 }, { 54713, 10, -4 }, { 42544, 10, -4 }, { 54448, 10, -4 }, { -52289, 10, -4 }, { -56614, 10, -4 }, { -66008, 10, -4 }, { -70332, 10, -4 }, { -75029, 10, -4 }, { 12153, 10, -4 }, { 8419, 10, -4 }, { 18892, 10, -4 }, { 9835, 10, -4 }, { -8132, 10, -4 }, { -7159, 10, -4 }, { 12155, 10, -4 }, { 28926, 10, -4 }, { -32256, 10, -4 }, { -31136, 10, -4 }, { 19553, 10, -4 }, { 27837, 10, -4 }, { 43434, 10, -4 }, { 21695, 10, -4 }, { 6398, 10, -3 }, { 42336, 10, -4 }, { 63508, 10, -4 }, { -45394, 10, -4 }, { -53121, 10, -4 }, { -69667, 10, -4 }, { -77358, 10, -4 }, { -8571, 10, -3 } }, y { { -8065, 10, -4 }, { 1767, 10, -4 }, { -12326, 10, -4 }, { 109, 10, -4 }, { 1432, 10, -4 }, { 15342, 10, -4 }, { -23441, 10, -4 }, { -9007, 10, -4 }, { -22375, 10, -4 }, { 21883, 10, -4 }, { 1169, 10, -3 }, { -7615, 10, -4 }, { -36116, 10, -4 }, { -33752, 10, -4 }, { 3852, 10, -4 }, { 129, 10, -2 }, { -6404, 10, -4 }, { -47468, 10, -4 }, { -46284, 10, -4 }, { 20645, 10, -4 }, { 292, 10, -2 }, { 5114, 10, -4 }, { 26723, 10, -4 }, { 3528, 10, -3 }, { 34041, 10, -4 }, { 12906, 10, -4 }, { -1462, 10, -4 }, { 14125, 10, -4 }, { -244, 10, -4 }, { 7549, 10, -4 }, { 8061, 10, -4 }, { -13544, 10, -4 }, { 1505, 10, -3 }, { 21337, 10, -4 }, { 18818, 10, -4 }, { -15651, 10, -4 }, { -37253, 10, -4 }, { -33045, 10, -4 }, { 20956, 10, -4 }, { -1353, 10, -3 }, { -57215, 10, -4 }, { -55105, 10, -4 }, { 15007, 10, -4 }, { 30309, 10, -4 }, { 25766, 10, -4 }, { 4099, 10, -3 }, { 38779, 10, -4 }, { 18099, 10, -4 }, { -7577, 10, -4 }, { 20192, 10, -4 }, { -5362, 10, -4 }, { 8496, 10, -4 } }, z { { 21953, 10, -4 }, { 3641, 10, -4 }, { -15453, 10, -4 }, { -8543, 10, -4 }, { -614, 10, -3 }, { 8768, 10, -4 }, { -8422, 10, -4 }, { 10988, 10, -4 }, { 4666, 10, -4 }, { 3704, 10, -4 }, { -12296, 10, -4 }, { 2219, 10, -4 }, { -14414, 10, -4 }, { 11694, 10, -4 }, { -1736, 10, -4 }, { -10095, 10, -4 }, { 442, 10, -3 }, { -7441, 10, -4 }, { 5623, 10, -4 }, { 1087, 10, -3 }, { -8167, 10, -4 }, { 554, 10, -4 }, { 6164, 10, -4 }, { -12874, 10, -4 }, { -5708, 10, -4 }, { 11126, 10, -4 }, { -7809, 10, -4 }, { 13336, 10, -4 }, { -5601, 10, -4 }, { 4973, 10, -4 }, { -15398, 10, -4 }, { -24911, 10, -4 }, { 19734, 10, -4 }, { 6184, 10, -4 }, { -18826, 10, -4 }, { 7209, 10, -4 }, { -2461, 10, -3 }, { 21856, 10, -4 }, { -14969, 10, -4 }, { 10978, 10, -4 }, { -12214, 10, -4 }, { 11058, 10, -4 }, { 2015, 10, -3 }, { -13823, 10, -4 }, { 11746, 10, -4 }, { -2211, 10, -3 }, { -937, 10, -3 }, { 17741, 10, -4 }, { -16096, 10, -4 }, { 21567, 10, -4 }, { -12111, 10, -4 }, { 6693, 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 "0382AB0500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1025696, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40624, 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 { "10165383 225 18339642355756884756", "10554248 39 18057876958470084773", "10595046 47 18273494573073737481", "10721379 63 18199484181227114710", "10906281 52 18041287680994667621", "11181472 205 18339925906168293317", "11297750 10 17824818932425885198", "11421498 54 18202285792410416096", "11505856 67 17179698459229930476", "11763715 3 17546187207350165534", "11823591 26 18267578182024088692", "12597179 24 18261677076941452971", "12788726 201 16894561563828413534", "13533116 47 18337677404445587411", "13540713 4 17823969049067424597", "13757389 114 17831033673094830092", "13955234 65 18337395945894651114", "14118638 360 18201439199671136213", "14347424 109 18267871580330997881", "14565420 104 18341327885464679536", "14739800 52 17846492626208590945", "14790565 3 18194400219717315324", "15183329 4 14620251757377297749", "15392192 104 18334580191970049289", "15420108 30 18339636866619472886", "15439362 3 18341337786245134948", "15927050 60 18270682081558219615", "16114785 44 17394171362624547752", "16992610 120 18190471652789372476", "17980427 23 17315071297198219007", "18785283 64 18337950091291625190", "19319366 153 18343015622938696788", "1979834 28 18113341928952645213", "20505436 4 17917709145116057981", "21033648 29 18126840736613445376", "21049683 271 18263089808403643830", "21133410 32 16232016962247655658", "21424621 283 18058446681096672280", "21927370 108 17906456520164948210", "23559900 14 17822591412479373407", "249999 5 18411420587756856190", "27425 322 18198345267686137940", "3178227 256 18409163282565237626", "3411729 13 18409731767876856849", "38695281 34 18338236084969284312", "394071 54 18260553307813324417", "4058900 60 18340497754063999673", "4073 2 18410299151180974707", "5104073 3 18340497669282914465", "5385378 56 18412266129325900032", "58260988 587 18336840739809157344", "6679774 75 18187912994652333330", "9841814 1 18267027141571783143", "9896288 288 17975135654093671850", "9962374 69 18340760439361332047" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60155, 10, -2 }, { 1495, 10, -2 }, { 544, 10, -2 }, { 146, 10, -2 }, { 2967, 10, -2 }, { 58, 10, -1 }, { 13, 10, -2 }, { -133, 10, -1 }, { 257, 10, -2 }, { -1222, 10, -2 }, { -83, 10, -2 }, { -52, 10, -2 }, { 14, 10, -2 }, { -115, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1340251, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 318, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 15, 23, 11, 16, 21, 10, 13, 19, 9, 4, 25, 17, 24, 12, 8, 18, 14, 22, 20, 3, 5, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.57", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.66", "20 -0.15", "21 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.87", "30 -0.15", "32 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.81", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.14", "50 0.15", "51 0.15", "52 0.15", "6 0.44", "7 0.1", "8 0.54", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 46, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 acceptor", "1 3 cation", "1 3 donor", "6 10 20 21 23 24 25 rings", "6 2 3 4 7 8 9 rings", "6 22 26 27 28 29 30 rings", "6 5 11 12 15 16 17 rings", "6 7 9 13 14 18 19 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }