PC-Compounds ::= { { id { id cid 70689921 }, 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, 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, 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, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 8, 9, 15, 19, 16, 20, 11, 38, 10, 8, 10, 11, 9, 10, 14, 12, 13, 17, 15, 29, 16, 30, 18, 31, 17, 18, 32, 33, 21, 34, 35, 22, 36, 37, 23, 39, 24, 40, 25, 26, 27, 28, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -1556, 10, -4 }, { -48906, 10, -4 }, { 45551, 10, -4 }, { -24166, 10, -4 }, { 2088, 10, -4 }, { -12281, 10, -4 }, { 12663, 10, -4 }, { -12716, 10, -4 }, { 10777, 10, -4 }, { 834, 10, -4 }, { -24088, 10, -4 }, { -25061, 10, -4 }, { 21866, 10, -4 }, { 25548, 10, -4 }, { -36878, 10, -4 }, { 34752, 10, -4 }, { -36388, 10, -4 }, { 36587, 10, -4 }, { -49471, 10, -4 }, { 57406, 10, -4 }, { -63098, 10, -4 }, { 64962, 10, -4 }, { -7182, 10, -3 }, { 77615, 10, -4 }, { -6955, 10, -3 }, { -85163, 10, -4 }, { 83525, 10, -4 }, { 86966, 10, -4 }, { -25098, 10, -4 }, { 20487, 10, -4 }, { 27176, 10, -4 }, { -45628, 10, -4 }, { 46443, 10, -4 }, { -42452, 10, -4 }, { -46777, 10, -4 }, { 55046, 10, -4 }, { 63215, 10, -4 }, { -15102, 10, -4 }, { -6602, 10, -3 }, { 59282, 10, -4 }, { -77229, 10, -4 }, { -70186, 10, -4 }, { -59851, 10, -4 }, { -86148, 10, -4 }, { -93285, 10, -4 }, { -86518, 10, -4 }, { 7647, 10, -3 }, { 86521, 10, -4 }, { 92355, 10, -4 }, { 8266, 10, -3 }, { 95943, 10, -4 }, { 9004, 10, -3 } }, y { { 3073, 10, -4 }, { 614, 10, -4 }, { 8364, 10, -4 }, { -39267, 10, -4 }, { -37037, 10, -4 }, { -18516, 10, -4 }, { -16471, 10, -4 }, { -4798, 10, -4 }, { -2871, 10, -4 }, { -25072, 10, -4 }, { -25864, 10, -4 }, { 1631, 10, -4 }, { 5478, 10, -4 }, { -21799, 10, -4 }, { -5666, 10, -4 }, { 206, 10, -4 }, { -19386, 10, -4 }, { -13406, 10, -4 }, { 14301, 10, -4 }, { 4784, 10, -4 }, { 17374, 10, -4 }, { 17171, 10, -4 }, { 26692, 10, -4 }, { 20454, 10, -4 }, { 36146, 10, -4 }, { 28312, 10, -4 }, { 33482, 10, -4 }, { 12071, 10, -4 }, { 1227, 10, -3 }, { 16094, 10, -4 }, { -3238, 10, -3 }, { -25024, 10, -4 }, { -17939, 10, -4 }, { 16383, 10, -4 }, { 20513, 10, -4 }, { -236, 10, -4 }, { -2062, 10, -4 }, { -42657, 10, -4 }, { 11185, 10, -4 }, { 24189, 10, -4 }, { 3465, 10, -3 }, { 46501, 10, -4 }, { 34972, 10, -4 }, { 38438, 10, -4 }, { 26616, 10, -4 }, { 21282, 10, -4 }, { 39362, 10, -4 }, { 39603, 10, -4 }, { 31614, 10, -4 }, { 262, 10, -3 }, { 9671, 10, -4 }, { 17591, 10, -4 } }, z { { -3797, 10, -4 }, { -3266, 10, -4 }, { -482, 10, -3 }, { 3896, 10, -4 }, { 343, 10, -3 }, { 116, 10, -4 }, { -3, 10, -2 }, { -2357, 10, -4 }, { -2747, 10, -4 }, { 1274, 10, -4 }, { 1465, 10, -4 }, { -3494, 10, -4 }, { -4268, 10, -4 }, { 636, 10, -4 }, { -2156, 10, -4 }, { -334, 10, -3 }, { 319, 10, -4 }, { -892, 10, -4 }, { 722, 10, -4 }, { 2266, 10, -4 }, { 6089, 10, -4 }, { 5924, 10, -4 }, { 1802, 10, -4 }, { 2697, 10, -4 }, { -9654, 10, -4 }, { 8598, 10, -4 }, { 7409, 10, -4 }, { -555, 10, -3 }, { -57, 10, -2 }, { -6174, 10, -4 }, { 2476, 10, -4 }, { 1358, 10, -4 }, { -381, 10, -4 }, { 8908, 10, -4 }, { -7847, 10, -4 }, { 11745, 10, -4 }, { -3952, 10, -4 }, { 4497, 10, -4 }, { 14568, 10, -4 }, { 12025, 10, -4 }, { -17319, 10, -4 }, { -6142, 10, -4 }, { -14512, 10, -4 }, { 12646, 10, -4 }, { 1452, 10, -4 }, { 16885, 10, -4 }, { 13375, 10, -4 }, { -1162, 10, -4 }, { 13608, 10, -4 }, { -8897, 10, -4 }, { 249, 10, -4 }, { -14496, 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 "0436A48100000001" }, { 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 { 845958, 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 { 50803, 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 { "10 15 18113902637001638033", "10050765 1 18410855455960899382", "10280341 67 18271229604511346840", "10411042 1 17545039763608343035", "11135609 201 18335132056502362701", "11409948 8 18335433379129610521", "12522641 68 18201717349716017279", "12895837 130 18201154455206305973", "13248334 5 18050849918578587271", "13540713 4 18340506507371950902", "14359421 15 12031789136999293133", "14394314 77 18408321103286374724", "14919807 6 18341347621852034372", "15152005 290 18411136931168614373", "15439362 3 18340488850624032710", "15778101 99 18410857693964979302", "15803439 3 16630522934178293439", "16067689 68 12396572976170244429", "16126227 98 18411420596937829225", "1768 4 18342747291490794993", "19302320 297 18114187440473040924", "20642791 178 18115599282143135540", "21033648 29 18260272936141983799", "21130935 74 18333729131115758026", "21298829 104 18410293614092703252", "21585482 111 18335981965294076253", "23523788 1 13262678080730762073", "23559900 14 18270397334585646394", "24771293 8 18408039619671952061", "25269216 80 17131817799675378005", "255183 451 9799684905155935466", "270888 7 18411698772809593587", "335352 9 18265618671535237087", "4073 2 18334579083626361242", "4403749 210 18334860511816912907", "44802255 64 17131552837945567589", "4516262 110 18338791201467185461", "5104073 3 18113899359746594851", "6327066 14 18412543197961141917", "636775 72 18340483486484082544", "9896288 288 18115592702259188794", "9980921 7 18187077361414514141" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54688, 10, -2 }, { 2451, 10, -2 }, { 455, 10, -2 }, { 77, 10, -2 }, { 1366, 10, -2 }, { 55, 10, -2 }, { 0, 10, 0 }, { -389, 10, -1 }, { -277, 10, -2 }, { -387, 10, -2 }, { -64, 10, -2 }, { -19, 10, -2 }, { -32, 10, -2 }, { 81, 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 { 1172226, 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 { 303, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 31, 64, 12, 19, 58, 32, 13, 49, 38, 2, 34, 69, 25, 41, 48, 3, 37, 42, 9, 44, 56, 65, 39, 24, 11, 10, 28, 43, 45, 57, 8, 54, 27, 21, 55, 33, 23, 50, 52, 53, 15, 72, 60, 22, 59, 6, 68, 7, 63, 71, 29, 66, 46, 35, 14, 67, 16, 47, 5, 20, 17, 61, 18, 73, 62, 4, 40, 51, 30, 36, 70, 26 } } } } }, 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 { "36", "1 -0.17", "10 0.4", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 0.08", "17 -0.15", "18 -0.15", "19 0.42", "2 -0.36", "20 0.42", "21 -0.29", "22 -0.29", "23 -0.28", "24 -0.28", "25 0.14", "26 0.14", "27 0.14", "28 0.14", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "38 0.45", "39 0.15", "4 -0.53", "40 0.15", "5 -0.57", "6 0.09", "7 0.09", "8 0.08", "9 0.08" } }, { 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 { 6, 10, 0 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "3 23 25 26 hydrophobe", "3 24 27 28 hydrophobe", "6 1 6 7 8 9 10 rings", "6 6 8 11 12 15 17 rings", "6 7 9 13 14 16 18 rings" } } }, count { heavy-atom 28, 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 5 } } }