PC-Compounds ::= { { id { id cid 53495084 }, 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 }, element { cl, cl, cl, s, s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27 }, aid2 { 23, 24, 25, 19, 20, 20, 16, 18, 9, 14, 15, 16, 38, 17, 18, 20, 12, 13, 28, 29, 14, 30, 31, 15, 32, 33, 34, 35, 36, 37, 17, 39, 40, 19, 21, 22, 41, 23, 24, 25, 26, 27, 27, 42, 43 }, order { single, single, single, single, single, double, 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, single, single, single, double, single, single, single, double, double, single, single, double, single, single } }, stereo { planar { left 19, ltop 4, lbottom 18, right 21, rtop 22, rbottom 41, parity same, 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 }, conformers { { x { { 47442, 10, -4 }, { 29078, 10, -4 }, { 75162, 10, -4 }, { 15081, 10, -4 }, { -9954, 10, -4 }, { -25293, 10, -4 }, { 1482, 10, -4 }, { -51725, 10, -4 }, { -41649, 10, -4 }, { -6074, 10, -4 }, { -79177, 10, -4 }, { -68197, 10, -4 }, { -73183, 10, -4 }, { -57272, 10, -4 }, { -62094, 10, -4 }, { -28771, 10, -4 }, { -19279, 10, -4 }, { 3253, 10, -4 }, { 15979, 10, -4 }, { -1524, 10, -4 }, { 26606, 10, -4 }, { 39513, 10, -4 }, { 4979, 10, -3 }, { 41408, 10, -4 }, { 61962, 10, -4 }, { 53579, 10, -4 }, { 63855, 10, -4 }, { -86329, 10, -4 }, { -84729, 10, -4 }, { -63789, 10, -4 }, { -72519, 10, -4 }, { -81038, 10, -4 }, { -69132, 10, -4 }, { -6135, 10, -3 }, { -49336, 10, -4 }, { -57688, 10, -4 }, { -66424, 10, -4 }, { -44047, 10, -4 }, { -19207, 10, -4 }, { -2275, 10, -3 }, { 26232, 10, -4 }, { 55228, 10, -4 }, { 73272, 10, -4 } }, y { { 21199, 10, -4 }, { -30028, 10, -4 }, { 11331, 10, -4 }, { 5112, 10, -4 }, { 14861, 10, -4 }, { -6866, 10, -4 }, { 7715, 10, -4 }, { -1183, 10, -4 }, { 8281, 10, -4 }, { 1177, 10, -3 }, { -10466, 10, -4 }, { -13765, 10, -4 }, { -7697, 10, -4 }, { -3061, 10, -4 }, { 2809, 10, -4 }, { 4457, 10, -4 }, { 16246, 10, -4 }, { 7845, 10, -4 }, { 3725, 10, -4 }, { 10991, 10, -4 }, { -48, 10, -3 }, { -4704, 10, -4 }, { 4545, 10, -4 }, { -18047, 10, -4 }, { 448, 10, -4 }, { -22144, 10, -4 }, { -12895, 10, -4 }, { -18741, 10, -4 }, { -1643, 10, -4 }, { -23508, 10, -4 }, { -14663, 10, -4 }, { -4293, 10, -4 }, { -1701, 10, -3 }, { 6358, 10, -4 }, { -6246, 10, -4 }, { 3918, 10, -4 }, { 12531, 10, -4 }, { 17826, 10, -4 }, { 20655, 10, -4 }, { 23923, 10, -4 }, { -1022, 10, -4 }, { -32503, 10, -4 }, { -16268, 10, -4 } }, z { { 7214, 10, -4 }, { 302, 10, -3 }, { -5306, 10, -4 }, { -13621, 10, -4 }, { -27152, 10, -4 }, { 7023, 10, -4 }, { 21937, 10, -4 }, { 744, 10, -4 }, { 445, 10, -4 }, { 18, 10, -4 }, { -2637, 10, -4 }, { -12694, 10, -4 }, { 1111, 10, -3 }, { -12711, 10, -4 }, { 10331, 10, -4 }, { 3748, 10, -4 }, { 3346, 10, -4 }, { 9826, 10, -4 }, { 345, 10, -3 }, { -13252, 10, -4 }, { 10331, 10, -4 }, { 4583, 10, -4 }, { 2733, 10, -4 }, { 989, 10, -4 }, { -2713, 10, -4 }, { -4456, 10, -4 }, { -6308, 10, -4 }, { -2026, 10, -4 }, { -6049, 10, -4 }, { -10224, 10, -4 }, { -22724, 10, -4 }, { 1795, 10, -3 }, { 1527, 10, -3 }, { -16623, 10, -4 }, { -19588, 10, -4 }, { 20318, 10, -4 }, { 7608, 10, -4 }, { -2075, 10, -4 }, { 13382, 10, -4 }, { -3624, 10, -4 }, { 21192, 10, -4 }, { -7314, 10, -4 }, { -10567, 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 "0330452C00000001" }, { 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 { 471023, 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 { 35522, 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 18335987567228577308", "10299344 5 17917714608319719635", "10692045 39 12751233722725164507", "11135609 127 12252197306864904198", "11456790 92 10663826265075883030", "11524674 6 14908177569371910829", "11719270 70 15140670384774704824", "12166972 35 18343022202908190025", "12236239 1 17703792484117775520", "12516196 113 18343300370696447849", "12596602 18 17346595279267412235", "12623949 98 18270126682515845142", "12730499 353 18408039598961473378", "13533116 47 18343021094758622080", "13540713 5 15938357154231991849", "1361 2 18334296478940778610", "13668630 136 18113337536050108843", "13685833 64 18408044013792370723", "13782708 43 18263638485447562530", "13968360 50 14273729646796787112", "14117953 113 11674874473532121248", "14251764 18 17917993888805577279", "14294032 229 14635975752700681063", "15142383 8 9151174247227666334", "15183329 4 18411414012605310715", "15198563 99 17822285726751164277", "15348495 7 12679161852411253551", "15352257 5 18272932721988879055", "15419008 145 9367083133450338790", "15716309 27 17989205958733950881", "15728490 51 18340205288456226830", "15849732 13 17968096447587330087", "17134984 74 18187642513684137067", "18335252 98 18341896294827461670", "18365409 1 18264776643729651838", "20715895 44 11530486610155263618", "21150785 3 17530683221308327847", "21267235 1 17489592238690906344", "21774942 28 12180113251227601279", "21781051 124 16056328327127346980", "22224240 67 18409726292468631866", "22956985 138 16126151541807131350", "23516275 137 17702689677755179431", "23522609 53 17702127904865053137", "23559900 14 18335983172179288848", "23576562 1 14274606022147115723", "24771293 8 17240770575408550196", "3004659 81 16443069412803364989", "3009799 131 15719110266434366164", "3178227 256 15626223537157511466", "34797466 226 18334018306894515660", "3633792 109 18260545607063465749", "4325135 7 18409451397487333252", "4340502 62 18342453760128842706", "465052 167 17346597465495111204", "5385378 56 13829860084008002356", "54039377 194 17703232790098108022", "59755656 215 17313099743895186626", "59755656 520 12895347777151681325" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54227, 10, -2 }, { 2179, 10, -2 }, { 214, 10, -2 }, { 161, 10, -2 }, { 2204, 10, -2 }, { 102, 10, -2 }, { -5, 10, -1 }, { 731, 10, -2 }, { -137, 10, -2 }, { -269, 10, -2 }, { -35, 10, -2 }, { 117, 10, -2 }, { -63, 10, -2 }, { 42, 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 { 1097368, 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 { 3194, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 79, 29, 44, 60, 93, 38, 77, 65, 52, 75, 35, 67, 82, 13, 92, 87, 55, 31, 58, 24, 68, 70, 78, 100, 72, 85, 43, 81, 64, 25, 20, 86, 66, 57, 53, 54, 49, 91, 94, 42, 88, 4, 36, 84, 27, 41, 61, 45, 102, 76, 12, 96, 26, 89, 50, 56, 83, 34, 74, 15, 69, 80, 11, 62, 30, 10, 28, 59, 103, 40, 51, 3, 37, 46, 63, 73, 14, 17, 32, 98, 19, 23, 22, 18, 71, 99, 16, 2, 33, 101, 48, 6, 97, 8, 7, 21, 39, 95, 9, 90, 47, 5 } } } } }, 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 { "28", "1 -0.18", "10 -0.42", "14 0.27", "15 0.27", "16 0.57", "17 0.36", "18 0.62", "19 0.12", "2 -0.18", "20 0.58", "21 -0.18", "22 0.03", "23 0.18", "24 0.18", "25 0.18", "26 -0.15", "27 -0.15", "3 -0.18", "38 0.37", "4 -0.24", "41 0.15", "42 0.15", "43 0.15", "5 -0.38", "6 -0.57", "7 -0.57", "8 -0.55", "9 -0.42" } }, { 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 { 66, 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 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 4 10 18 19 20 rings", "6 22 23 24 25 26 27 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 27, 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 2 } } }