PC-Compounds ::= { { id { id cid 28623580 }, 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, 56, 57 }, element { o, o, o, n, n, 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, 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, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 11, 16, 26, 8, 9, 11, 10, 12, 16, 22, 41, 15, 26, 43, 12, 14, 16, 34, 35, 11, 13, 17, 15, 18, 19, 36, 21, 20, 37, 23, 38, 20, 39, 40, 24, 42, 25, 27, 24, 44, 45, 28, 30, 29, 31, 46, 32, 47, 33, 48, 49, 50, 51, 52, 32, 53, 54, 55, 56, 57 }, order { double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, 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, 56, 57 }, conformers { { x { { 6835, 10, -4 }, { -25985, 10, -4 }, { 68261, 10, -4 }, { -4375, 10, -4 }, { 18745, 10, -4 }, { -39946, 10, -4 }, { 45107, 10, -4 }, { -3522, 10, -4 }, { -16308, 10, -4 }, { 18045, 10, -4 }, { 6216, 10, -4 }, { 8152, 10, -4 }, { 2928, 10, -3 }, { -13847, 10, -4 }, { 42259, 10, -4 }, { -27787, 10, -4 }, { 9373, 10, -4 }, { 2667, 10, -3 }, { -12526, 10, -4 }, { -907, 10, -4 }, { 52628, 10, -4 }, { -52901, 10, -4 }, { 3704, 10, -3 }, { 5002, 10, -3 }, { -64211, 10, -4 }, { 57499, 10, -4 }, { -54275, 10, -4 }, { -76897, 10, -4 }, { 56175, 10, -4 }, { -63037, 10, -4 }, { -66961, 10, -4 }, { -78271, 10, -4 }, { 69449, 10, -4 }, { -18673, 10, -4 }, { -14473, 10, -4 }, { -23091, 10, -4 }, { 18408, 10, -4 }, { 16625, 10, -4 }, { -20578, 10, -4 }, { 148, 10, -4 }, { -39577, 10, -4 }, { 62935, 10, -4 }, { 37185, 10, -4 }, { 35012, 10, -4 }, { 58085, 10, -4 }, { -46063, 10, -4 }, { -85817, 10, -4 }, { 49178, 10, -4 }, { 51878, 10, -4 }, { -57175, 10, -4 }, { -58339, 10, -4 }, { -72843, 10, -4 }, { -68048, 10, -4 }, { -88147, 10, -4 }, { 76594, 10, -4 }, { 68057, 10, -4 }, { 73886, 10, -4 } }, y { { -17454, 10, -4 }, { -12034, 10, -4 }, { 1847, 10, -4 }, { 1404, 10, -4 }, { 6117, 10, -4 }, { -1397, 10, -4 }, { 2405, 10, -4 }, { 13118, 10, -4 }, { -998, 10, -4 }, { -467, 10, -3 }, { -7615, 10, -4 }, { 15241, 10, -4 }, { -14297, 10, -4 }, { 22616, 10, -4 }, { -10578, 10, -4 }, { -5572, 10, -4 }, { 26784, 10, -4 }, { -27311, 10, -4 }, { 34069, 10, -4 }, { 36166, 10, -4 }, { -19875, 10, -4 }, { -3659, 10, -4 }, { -36609, 10, -4 }, { -32891, 10, -4 }, { 119, 10, -3 }, { 7724, 10, -4 }, { -10851, 10, -4 }, { -1153, 10, -4 }, { 22339, 10, -4 }, { 8917, 10, -4 }, { -13196, 10, -4 }, { -8348, 10, -4 }, { 28572, 10, -4 }, { 7967, 10, -4 }, { -9034, 10, -4 }, { 21524, 10, -4 }, { 28496, 10, -4 }, { -30347, 10, -4 }, { 4135, 10, -3 }, { 45065, 10, -4 }, { 3849, 10, -4 }, { -17843, 10, -4 }, { 8772, 10, -4 }, { -46738, 10, -4 }, { -40142, 10, -4 }, { -1494, 10, -3 }, { 255, 10, -3 }, { 2299, 10, -3 }, { 27879, 10, -4 }, { 18035, 10, -4 }, { 2816, 10, -4 }, { 11998, 10, -4 }, { -18796, 10, -4 }, { -10174, 10, -4 }, { 28151, 10, -4 }, { 39063, 10, -4 }, { 23329, 10, -4 } }, z { { -12901, 10, -4 }, { 6057, 10, -4 }, { -7924, 10, -4 }, { -4996, 10, -4 }, { 10488, 10, -4 }, { -9559, 10, -4 }, { -3766, 10, -4 }, { 3015, 10, -4 }, { -1303, 10, -3 }, { 3363, 10, -4 }, { -5623, 10, -4 }, { 1043, 10, -3 }, { 4056, 10, -4 }, { 3628, 10, -4 }, { 553, 10, -4 }, { -4213, 10, -4 }, { 18299, 10, -4 }, { 8343, 10, -4 }, { 11501, 10, -4 }, { 18833, 10, -4 }, { 1335, 10, -4 }, { -4331, 10, -4 }, { 9122, 10, -4 }, { 5619, 10, -4 }, { -10896, 10, -4 }, { -763, 10, -3 }, { 7542, 10, -4 }, { -559, 10, -3 }, { -11647, 10, -4 }, { -23633, 10, -4 }, { 12848, 10, -4 }, { 6281, 10, -4 }, { -15574, 10, -4 }, { -18859, 10, -4 }, { -20255, 10, -4 }, { -1945, 10, -4 }, { 24109, 10, -4 }, { 1118, 10, -3 }, { 11875, 10, -4 }, { 24963, 10, -4 }, { -18253, 10, -4 }, { -1177, 10, -4 }, { -4158, 10, -4 }, { 12475, 10, -4 }, { 6236, 10, -4 }, { 13244, 10, -4 }, { -10573, 10, -4 }, { -20057, 10, -4 }, { -3223, 10, -4 }, { -2208, 10, -3 }, { -3142, 10, -3 }, { -27429, 10, -4 }, { 22092, 10, -4 }, { 10414, 10, -4 }, { -7288, 10, -4 }, { -18361, 10, -4 }, { -24102, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01B4C2DC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1093519, 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 { 55851, 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 { "10258939 38 17313096445355158909", "10673678 19 17896892139076479796", "10835480 77 18040429984451710295", "10906281 52 18201169771360344039", "11135609 187 18189056563711739484", "11578080 2 11387525986936309094", "117089 54 17765998294551937558", "12516196 113 18343295951454811427", "12788726 201 18201440225155366386", "13540713 5 18197226849802001272", "13617811 41 18410851105681151312", "13782708 43 18260259764479886163", "13899415 154 18202284718736481081", "14114211 68 18262532493668536164", "14400156 413 18261098669533154645", "14840074 17 17917711309911547655", "14849402 71 18341056311105010921", "15183329 4 17989486329740529887", "15361156 5 18337658738856018541", "15475509 8 16988296347045063996", "15721738 202 18260829285110329892", "15781502 461 18339916027199337149", "15927050 60 17769081690147670156", "16992787 43 18269561696542339440", "16994733 274 16732696164433420117", "17492 89 17982451499664789054", "18608769 82 17896044398785224523", "19301679 30 17985830333177529447", "19319366 153 18408598180601676742", "20642791 35 17988076824511447944", "21049683 271 18338239374814766381", "21521721 280 18260271862431899491", "21641784 216 18339092496879677932", "21781055 127 15768957752437117603", "21792961 116 18410289173090763806", "21814621 53 17023184860532886481", "23522609 53 18128838403016943393", "23559900 14 18187078495200989765", "24771293 8 17345454033537243112", "3534868 343 18270404876347933590", "4073 2 17894916265041674651", "4098825 35 18113335280701765653", "4149490 64 17821728343043521058", "437795 51 18335142050062721842", "6058803 2 17979930315465405096", "6086070 43 17916583284317899767" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64159, 10, -2 }, { 1998, 10, -2 }, { 39, 10, -1 }, { 162, 10, -2 }, { 1889, 10, -2 }, { 89, 10, -2 }, { 16, 10, -2 }, { -404, 10, -2 }, { 682, 10, -2 }, { -655, 10, -2 }, { -19, 10, -1 }, { 83, 10, -2 }, { 105, 10, -2 }, { -147, 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 { 139687, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3455, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 74, 32, 84, 85, 132, 48, 137, 61, 72, 86, 67, 112, 36, 136, 51, 27, 49, 57, 58, 38, 142, 10, 139, 7, 106, 89, 54, 109, 87, 82, 114, 34, 143, 146, 11, 131, 110, 70, 78, 62, 8, 26, 91, 100, 63, 122, 25, 105, 68, 126, 104, 130, 45, 39, 148, 127, 28, 50, 145, 24, 55, 73, 46, 103, 83, 144, 22, 40, 134, 102, 35, 128, 14, 92, 12, 30, 101, 65, 13, 69, 90, 97, 107, 44, 75, 18, 71, 95, 119, 80, 129, 47, 125, 93, 133, 138, 60, 64, 88, 31, 33, 53, 29, 108, 19, 79, 141, 3, 99, 17, 5, 124, 52, 120, 41, 37, 23, 113, 20, 59, 4, 9, 42, 135, 121, 118, 43, 111, 66, 117, 2, 147, 77, 98, 81, 116, 21, 140, 123, 56, 15, 76, 6, 115, 94, 96, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "10 0.36", "11 0.63", "12 0.18", "13 0.09", "14 -0.15", "15 0.12", "16 0.57", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.12", "23 -0.15", "24 -0.15", "25 -0.14", "26 0.57", "27 -0.15", "28 -0.15", "29 0.06", "3 -0.57", "30 0.14", "31 -0.15", "32 -0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.15", "41 0.37", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.63", "53 0.15", "54 0.15", "6 -0.55", "7 -0.55", "8 0.12", "9 0.36" } }, { 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 { 8, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 33 hydrophobe", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 13 15 18 21 23 24 rings", "6 22 25 27 28 31 32 rings", "6 4 5 8 10 11 12 rings", "6 8 12 14 17 19 20 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }