PC-Compounds ::= { { id { id cid 70541795 }, 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 { o, o, o, o, o, 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, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 9, 12, 7, 42, 14, 15, 19, 52, 21, 7, 8, 10, 28, 9, 29, 11, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 13, 40, 41, 14, 43, 44, 45, 46, 17, 18, 19, 20, 21, 19, 47, 20, 48, 49, 22, 23, 24, 25, 50, 26, 51, 27, 53, 27, 54, 55 }, order { single, single, single, single, single, single, single, single, double, single, single, 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, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 10, below 28, parity any, type tetrahedral }, tetrahedral { center 7, above 2, top 6, bottom 9, below 29, 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, 53, 54, 55 }, conformers { { x { { -44291, 10, -4 }, { -60152, 10, -4 }, { -15062, 10, -4 }, { 16364, 10, -4 }, { 25771, 10, -4 }, { -37077, 10, -4 }, { -50481, 10, -4 }, { -26065, 10, -4 }, { -49302, 10, -4 }, { -39322, 10, -4 }, { -12654, 10, -4 }, { -43152, 10, -4 }, { -37784, 10, -4 }, { -23986, 10, -4 }, { -4566, 10, -4 }, { 16772, 10, -4 }, { 696, 10, -4 }, { 841, 10, -4 }, { 11364, 10, -4 }, { 1151, 10, -3 }, { 2791, 10, -3 }, { 42146, 10, -4 }, { 52439, 10, -4 }, { 45151, 10, -4 }, { 65738, 10, -4 }, { 58449, 10, -4 }, { 68743, 10, -4 }, { -33683, 10, -4 }, { -54366, 10, -4 }, { -29314, 10, -4 }, { -24344, 10, -4 }, { -4283, 10, -3 }, { -59272, 10, -4 }, { -30312, 10, -4 }, { -47215, 10, -4 }, { -42169, 10, -4 }, { -9492, 10, -4 }, { -13048, 10, -4 }, { -4979, 10, -4 }, { -5305, 10, -3 }, { -36594, 10, -4 }, { -56954, 10, -4 }, { -3733, 10, -3 }, { -4461, 10, -3 }, { -24786, 10, -4 }, { -20424, 10, -4 }, { -3592, 10, -4 }, { -2774, 10, -4 }, { 15677, 10, -4 }, { 50375, 10, -4 }, { 3743, 10, -3 }, { 11352, 10, -4 }, { 73755, 10, -4 }, { 60795, 10, -4 }, { 79097, 10, -4 } }, y { { 8278, 10, -4 }, { -13903, 10, -4 }, { 26608, 10, -4 }, { -2062, 10, -4 }, { -21556, 10, -4 }, { -19933, 10, -4 }, { -14727, 10, -4 }, { -2092, 10, -3 }, { -1039, 10, -4 }, { -33472, 10, -4 }, { -25758, 10, -4 }, { 21291, 10, -4 }, { 30928, 10, -4 }, { 26882, 10, -4 }, { 17822, 10, -4 }, { -85, 10, -4 }, { 1224, 10, -3 }, { 1445, 10, -3 }, { 3287, 10, -4 }, { 5496, 10, -4 }, { -9414, 10, -4 }, { -493, 10, -3 }, { -14289, 10, -4 }, { 8623, 10, -4 }, { -10094, 10, -4 }, { 12818, 10, -4 }, { 346, 10, -3 }, { -13013, 10, -4 }, { -21885, 10, -4 }, { -27551, 10, -4 }, { -11055, 10, -4 }, { -1363, 10, -4 }, { 2274, 10, -4 }, { -36858, 10, -4 }, { -32882, 10, -4 }, { -4116, 10, -3 }, { -1983, 10, -3 }, { -36285, 10, -4 }, { -24852, 10, -4 }, { 24715, 10, -4 }, { 21037, 10, -4 }, { -7355, 10, -4 }, { 40956, 10, -4 }, { 3128, 10, -3 }, { 1711, 10, -3 }, { 34254, 10, -4 }, { 14911, 10, -4 }, { 18778, 10, -4 }, { 2984, 10, -4 }, { -24905, 10, -4 }, { 16212, 10, -4 }, { 1421, 10, -4 }, { -17379, 10, -4 }, { 23371, 10, -4 }, { 6727, 10, -4 } }, z { { -98, 10, -4 }, { -7716, 10, -4 }, { 1131, 10, -4 }, { 22776, 10, -4 }, { -3366, 10, -4 }, { -2951, 10, -4 }, { 2768, 10, -4 }, { 783, 10, -3 }, { 9448, 10, -4 }, { -9838, 10, -4 }, { 246, 10, -3 }, { 5468, 10, -4 }, { -4998, 10, -4 }, { -9922, 10, -4 }, { 389, 10, -4 }, { -1126, 10, -4 }, { 12039, 10, -4 }, { -1202, 10, -3 }, { 11281, 10, -4 }, { -12778, 10, -4 }, { -2142, 10, -4 }, { -177, 10, -3 }, { -2786, 10, -4 }, { -424, 10, -4 }, { -2454, 10, -4 }, { -93, 10, -4 }, { -1108, 10, -4 }, { -10778, 10, -4 }, { 10106, 10, -4 }, { 15936, 10, -4 }, { 1226, 10, -3 }, { 18268, 10, -4 }, { 12599, 10, -4 }, { -15042, 10, -4 }, { -17403, 10, -4 }, { -2576, 10, -4 }, { -6176, 10, -4 }, { -481, 10, -4 }, { 10214, 10, -4 }, { 8712, 10, -4 }, { 14249, 10, -4 }, { -14158, 10, -4 }, { -596, 10, -4 }, { -13566, 10, -4 }, { -14856, 10, -4 }, { -17209, 10, -4 }, { 21666, 10, -4 }, { -213, 10, -2 }, { -22499, 10, -4 }, { -3846, 10, -4 }, { 397, 10, -4 }, { 30347, 10, -4 }, { -3245, 10, -4 }, { 956, 10, -4 }, { -849, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "043461E300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 782581, 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 { 5075, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11014199 57 17836080448372202223", "11756154 5 17823708640894725531", "12467345 10 18333454239885392756", "12788726 201 18261385642083126603", "12838862 33 18335688409507459997", "13402501 40 18343585127302517991", "13631057 29 18411979165539026113", "13947920 75 18260261949646964771", "14251757 5 18334858341998780219", "14394314 77 18338241458348691265", "144659 39 18131070420310944684", "14765038 42 18129117632025964593", "15183329 4 18408884044654974066", "16110190 28 18341622533554102801", "17349148 13 15791739568312652092", "17980427 23 15195025884397038507", "18608769 82 18342454877105552936", "20511986 3 17314220077714902169", "21236236 1 18410856551055129743", "21796203 349 17901145002945409185", "23402539 116 17894636950337983384", "23559900 14 18342449391968345921", "350125 39 18339927112831790924", "397830 11 18130212848892133840", "4325135 7 18333734606797730556", "445580 160 18271814484361513878", "4573279 73 18119817052061058316", "5104073 3 18339912741802484768", "5171179 24 18129090306932564792", "5283173 99 18410293588554650808", "552612 73 18130217281129818680", "7495541 125 18202562878394565552" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5263, 10, -1 }, { 1537, 10, -2 }, { 349, 10, -2 }, { 117, 10, -2 }, { 125, 10, -1 }, { 3, 10, -2 }, { -27, 10, -2 }, { 363, 10, -2 }, { 104, 10, -2 }, { -558, 10, -2 }, { 76, 10, -2 }, { -3, 10, -1 }, { -8, 10, -2 }, { -9, 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 { 1089978, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3004, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 50, 5, 36, 17, 46, 34, 7, 47, 40, 55, 60, 37, 53, 57, 2, 27, 45, 26, 48, 15, 64, 58, 11, 24, 43, 3, 52, 41, 33, 8, 42, 16, 10, 23, 56, 44, 62, 63, 59, 9, 22, 14, 51, 13, 39, 6, 28, 30, 29, 20, 12, 61, 19, 4, 21, 25, 38, 31, 49, 18, 54, 32, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.56", "12 0.28", "14 0.28", "15 0.08", "16 0.09", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.68", "20 -0.15", "21 0.4", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.36", "4 -0.53", "42 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.45", "53 0.15", "54 0.15", "55 0.15", "7 0.28", "9 0.28" } }, { 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 { 11, 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 { "10", "1 1 acceptor", "1 10 hydrophobe", "1 11 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "6 15 16 17 18 19 20 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }