PC-Compounds ::= { { id { id cid 70697403 }, 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 }, element { o, o, o, 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, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21 }, aid2 { 9, 12, 14, 22, 22, 5, 6, 23, 24, 8, 25, 26, 7, 10, 9, 27, 13, 28, 29, 30, 31, 32, 33, 12, 14, 16, 15, 18, 19, 17, 20, 34, 21, 35, 20, 36, 38, 39, 40, 41, 42, 43, 37, 22, 44 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 4, lbottom 10, right 7, rtop 27, rbottom 9, parity opposite, type planar } }, 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 }, conformers { { x { { 2433, 10, -4 }, { 37276, 10, -4 }, { 33888, 10, -4 }, { -43912, 10, -4 }, { -47444, 10, -4 }, { -29686, 10, -4 }, { -20412, 10, -4 }, { -3863, 10, -3 }, { -633, 10, -3 }, { -26292, 10, -4 }, { 19498, 10, -4 }, { 14941, 10, -4 }, { -31283, 10, -4 }, { 32314, 10, -4 }, { 23207, 10, -4 }, { 11327, 10, -4 }, { 40661, 10, -4 }, { -3023, 10, -3 }, { -23094, 10, -4 }, { 36033, 10, -4 }, { 16098, 10, -4 }, { 29636, 10, -4 }, { -45671, 10, -4 }, { -50804, 10, -4 }, { -47378, 10, -4 }, { -57782, 10, -4 }, { -23362, 10, -4 }, { -38548, 10, -4 }, { -5076, 10, -4 }, { -3798, 10, -4 }, { -21376, 10, -4 }, { -19931, 10, -4 }, { -35359, 10, -4 }, { 19826, 10, -4 }, { 1345, 10, -4 }, { 5063, 10, -3 }, { 42409, 10, -4 }, { -36361, 10, -4 }, { -33351, 10, -4 }, { -19849, 10, -4 }, { -2311, 10, -3 }, { -12721, 10, -4 }, { -27047, 10, -4 }, { 10152, 10, -4 } }, y { { 18002, 10, -4 }, { -12476, 10, -4 }, { -35109, 10, -4 }, { 13254, 10, -4 }, { -1517, 10, -4 }, { 16753, 10, -4 }, { 21651, 10, -4 }, { -10792, 10, -4 }, { 25632, 10, -4 }, { 14716, 10, -4 }, { 2448, 10, -4 }, { 15486, 10, -4 }, { -21134, 10, -4 }, { 529, 10, -4 }, { 26341, 10, -4 }, { -9191, 10, -4 }, { 11252, 10, -4 }, { -2544, 10, -3 }, { -29387, 10, -4 }, { 24224, 10, -4 }, { -21477, 10, -4 }, { -23764, 10, -4 }, { 15847, 10, -4 }, { 19496, 10, -4 }, { -3751, 10, -4 }, { -3093, 10, -4 }, { 23081, 10, -4 }, { -8801, 10, -4 }, { 36243, 10, -4 }, { 24282, 10, -4 }, { 505, 10, -3 }, { 22657, 10, -4 }, { 14857, 10, -4 }, { 36537, 10, -4 }, { -7832, 10, -4 }, { 9595, 10, -4 }, { 32705, 10, -4 }, { -19574, 10, -4 }, { -3589, 10, -3 }, { -24621, 10, -4 }, { -25285, 10, -4 }, { -29903, 10, -4 }, { -39587, 10, -4 }, { -30255, 10, -4 } }, z { { 10067, 10, -4 }, { -4339, 10, -4 }, { -345, 10, -3 }, { 348, 10, -4 }, { -1823, 10, -4 }, { -349, 10, -3 }, { 4968, 10, -4 }, { 6077, 10, -4 }, { 1879, 10, -4 }, { -18034, 10, -4 }, { 2986, 10, -4 }, { 5062, 10, -4 }, { 1565, 10, -4 }, { -2113, 10, -4 }, { 202, 10, -3 }, { 5963, 10, -4 }, { -5189, 10, -4 }, { -12788, 10, -4 }, { 1113, 10, -3 }, { -3095, 10, -4 }, { 3819, 10, -4 }, { -1561, 10, -4 }, { 10873, 10, -4 }, { -5477, 10, -4 }, { -12518, 10, -4 }, { 1499, 10, -4 }, { 15356, 10, -4 }, { 16791, 10, -4 }, { 4322, 10, -4 }, { -8678, 10, -4 }, { -19506, 10, -4 }, { -22043, 10, -4 }, { -24189, 10, -4 }, { 3673, 10, -4 }, { 9964, 10, -4 }, { -9155, 10, -4 }, { -5417, 10, -4 }, { -19646, 10, -4 }, { -13793, 10, -4 }, { -16185, 10, -4 }, { 21282, 10, -4 }, { 7778, 10, -4 }, { 11621, 10, -4 }, { 6055, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436C1BB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 581738, 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 { 35568, 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 { "10074138 170 16328460985433720512", "10616163 171 18339926021245310013", "10759866 29 18410019844476719180", "11552529 35 17916587695217378399", "12553582 1 17760926242889575256", "12633257 1 18199759046502409763", "12788726 201 17632025130947997745", "13122387 1 17762054337757197643", "13402501 40 18264209282722796331", "13533116 47 18343858927642175481", "1361 2 16826432026578781339", "14251745 187 18264484177603809993", "14251757 17 18335983069157647651", "14251757 5 18264508203430077598", "14363568 33 16747645399771217265", "14617045 38 18338244868193319841", "14790565 3 17833557064933719348", "14931854 50 18336826407777844463", "17357779 13 18048025569848477309", "17921350 177 18202285788225867958", "19591789 44 18051694639913255344", "21634736 98 18337955584612760714", "21673915 165 18338517572419784517", "221490 88 18409174285690947634", "23379529 103 18057050099170261782", "23559900 14 18339919321075294456", "23566358 2 18411424999036305518", "3737641 26 18268163104734504971", "4280585 95 18049443643823197182", "5309563 4 17544479008678115675", "59755656 215 18409735088361200500", "6287921 2 18042413589064313837", "6433294 58 18411139125680826086", "9709674 26 18409168800991349843" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43514, 10, -2 }, { 928, 10, -2 }, { 431, 10, -2 }, { 104, 10, -2 }, { 265, 10, -2 }, { 195, 10, -2 }, { -25, 10, -2 }, { 93, 10, -2 }, { -136, 10, -2 }, { -89, 10, -2 }, { 3, 10, -2 }, { 68, 10, -2 }, { 4, 10, -2 }, { 49, 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 { 901719, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2488, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 33, 7, 51, 23, 32, 67, 10, 30, 21, 44, 16, 17, 46, 24, 27, 40, 63, 22, 57, 29, 55, 8, 9, 3, 15, 58, 59, 61, 53, 56, 65, 43, 2, 34, 52, 11, 12, 50, 36, 37, 41, 45, 18, 13, 66, 38, 26, 31, 42, 47, 60, 6, 39, 48, 19, 5, 35, 14, 28, 54, 49, 25, 64, 4, 68, 20, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "10 0.14", "11 0.03", "12 0.08", "13 -0.28", "14 0.08", "15 -0.15", "16 -0.18", "17 -0.15", "18 0.14", "19 0.14", "2 -0.23", "20 -0.15", "21 -0.14", "22 0.71", "27 0.15", "28 0.15", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.14", "44 0.15", "5 0.14", "6 -0.28", "7 -0.29", "8 -0.29", "9 0.42" } }, { 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 { 6, 10, 0 } }, { 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 { "7", "1 1 acceptor", "1 10 hydrophobe", "1 3 acceptor", "3 13 18 19 hydrophobe", "4 4 5 6 8 hydrophobe", "6 11 12 14 15 17 20 rings", "6 2 11 14 16 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }