PC-Compounds ::= { { id { id cid 54579796 }, 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 }, element { cl, cl, cl, s, s, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 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, 10, 12, 13, 14, 15, 36, 16, 37, 17, 18, 20, 14, 28, 29, 15, 30, 31, 32, 33, 34, 35, 17, 38, 39, 19, 21, 22, 40, 23, 24, 25, 26, 27, 27, 41, 42 }, 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, double, single, single, single, double, double, single, single, double, single, single } }, stereo { planar { left 19, ltop 4, lbottom 18, right 21, rtop 22, rbottom 40, 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 }, conformers { { x { { 47436, 10, -4 }, { 29179, 10, -4 }, { 75169, 10, -4 }, { 15096, 10, -4 }, { -997, 10, -3 }, { -25238, 10, -4 }, { 1515, 10, -4 }, { -51686, 10, -4 }, { -79082, 10, -4 }, { -41637, 10, -4 }, { -6064, 10, -4 }, { -62087, 10, -4 }, { -57374, 10, -4 }, { -73387, 10, -4 }, { -68688, 10, -4 }, { -28743, 10, -4 }, { -19276, 10, -4 }, { 3278, 10, -4 }, { 16008, 10, -4 }, { -1522, 10, -4 }, { 26649, 10, -4 }, { 39562, 10, -4 }, { 49817, 10, -4 }, { 41482, 10, -4 }, { 61994, 10, -4 }, { 53657, 10, -4 }, { 63913, 10, -4 }, { -57792, 10, -4 }, { -66178, 10, -4 }, { -61145, 10, -4 }, { -49599, 10, -4 }, { -69726, 10, -4 }, { -81284, 10, -4 }, { -73149, 10, -4 }, { -64732, 10, -4 }, { -86206, 10, -4 }, { -44055, 10, -4 }, { -19207, 10, -4 }, { -2277, 10, -3 }, { 26284, 10, -4 }, { 55327, 10, -4 }, { 73334, 10, -4 } }, y { { 21203, 10, -4 }, { -3004, 10, -3 }, { 11461, 10, -4 }, { 5155, 10, -4 }, { 14921, 10, -4 }, { -7017, 10, -4 }, { 7544, 10, -4 }, { -1357, 10, -4 }, { -9684, 10, -4 }, { 8123, 10, -4 }, { 11697, 10, -4 }, { 2502, 10, -4 }, { -3123, 10, -4 }, { -782, 10, -3 }, { -13426, 10, -4 }, { 4315, 10, -4 }, { 16127, 10, -4 }, { 7741, 10, -4 }, { 3681, 10, -4 }, { 10997, 10, -4 }, { -537, 10, -4 }, { -4702, 10, -4 }, { 4577, 10, -4 }, { -18024, 10, -4 }, { 536, 10, -4 }, { -22065, 10, -4 }, { -12785, 10, -4 }, { 3138, 10, -4 }, { 12412, 10, -4 }, { 6414, 10, -4 }, { -6638, 10, -4 }, { -17406, 10, -4 }, { -441, 10, -3 }, { -14115, 10, -4 }, { -23366, 10, -4 }, { -16969, 10, -4 }, { 17677, 10, -4 }, { 20483, 10, -4 }, { 23832, 10, -4 }, { -1136, 10, -4 }, { -32405, 10, -4 }, { -16115, 10, -4 } }, z { { 7306, 10, -4 }, { 2857, 10, -4 }, { -5285, 10, -4 }, { -13589, 10, -4 }, { -27053, 10, -4 }, { 702, 10, -3 }, { 2199, 10, -3 }, { 788, 10, -4 }, { -2792, 10, -4 }, { 531, 10, -4 }, { 99, 10, -4 }, { 10381, 10, -4 }, { -12616, 10, -4 }, { 10552, 10, -4 }, { -12378, 10, -4 }, { 3806, 10, -4 }, { 3459, 10, -4 }, { 988, 10, -3 }, { 3473, 10, -4 }, { -13179, 10, -4 }, { 10324, 10, -4 }, { 4545, 10, -4 }, { 2737, 10, -4 }, { 881, 10, -4 }, { -2739, 10, -4 }, { -4594, 10, -4 }, { -6405, 10, -4 }, { 20456, 10, -4 }, { 7965, 10, -4 }, { -16566, 10, -4 }, { -19513, 10, -4 }, { 14441, 10, -4 }, { 17335, 10, -4 }, { -22359, 10, -4 }, { -9933, 10, -4 }, { -2471, 10, -4 }, { -1934, 10, -4 }, { 13518, 10, -4 }, { -3469, 10, -4 }, { 21182, 10, -4 }, { -7508, 10, -4 }, { -10687, 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 "0340D25400000001" }, { 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 { 530284, 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 { 45671, 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 18335987567228577316", "10299344 5 17917714608282789875", "10692045 39 12679457603632285699", "11135609 127 12252478781820522350", "11456790 92 10447933862679951406", "11524674 6 14908177569366649069", "12166972 35 18343303673574102649", "12236239 1 17704073959078668408", "12516196 113 18343581845652059497", "12596602 18 17274819160190383691", "12623949 98 18198350563454627878", "12730499 353 18408039598966748122", "13533116 47 18343301470250072232", "13540713 5 14977955952498256313", "1361 2 18334296478951321618", "13668630 136 18113337531734036059", "13685833 64 18407762534515418035", "13782708 43 18263919956155699138", "13968360 50 14273729646812604872", "14251764 18 17918275363766450671", "14294032 229 14635975752716511806", "14347424 109 8574427605016889118", "15183329 4 18411415112111657243", "15198563 99 17822568301234247437", "15348495 7 12535046664308984959", "15352257 5 18273214196939209463", "15419008 145 9295025539433503382", "15728490 51 18340205288466789326", "15849732 13 17967814972600069919", "17134984 74 18259700107716796747", "18335252 98 18341896290537762626", "18365409 1 18265058118711637254", "20281389 69 9439409029852449523", "20715895 44 11530486610171087882", "21150785 3 17530683221297771847", "21267235 1 17489873713688703016", "21774942 28 12252170845254973223", "21781051 124 16128104446214905572", "22224240 67 18409726292479181370", "22956985 138 16126151541812386614", "23516275 137 17702408202752088527", "23522609 53 17630632161216151753", "23559900 14 18335983172179282352", "23576562 1 14274606022162939979", "24771293 8 17312828169457027628", "3004659 81 16443069412776991221", "3009799 131 15719391741416345076", "3178227 256 15626223537173348714", "34797466 226 18333736831923073268", "3633792 109 18260545607052922717", "4325135 7 18409451397487333236", "4340502 62 18342734135625574122", "465052 167 17346878940482364876", "5385378 56 13830141559000537260", "54039377 194 17631738146024131422", "57724786 102 12030917254648724882", "59755656 215 17385438812920381218", "59755656 520 12751232589102199189" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53729, 10, -2 }, { 2142, 10, -2 }, { 213, 10, -2 }, { 16, 10, -1 }, { 2212, 10, -2 }, { 1, 10, 0 }, { -49, 10, -2 }, { 693, 10, -2 }, { -143, 10, -2 }, { -271, 10, -2 }, { -36, 10, -2 }, { 116, 10, -2 }, { -63, 10, -2 }, { 48, 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 { 1087811, 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 { 3168, 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, 89, 84, 29, 49, 50, 76, 78, 61, 57, 58, 33, 97, 60, 56, 91, 83, 51, 85, 101, 40, 25, 52, 99, 73, 79, 74, 22, 88, 44, 16, 77, 63, 66, 41, 34, 12, 48, 39, 93, 46, 55, 37, 70, 94, 23, 90, 69, 100, 43, 71, 21, 95, 98, 15, 32, 62, 86, 82, 18, 14, 47, 36, 75, 11, 17, 35, 45, 80, 2, 81, 26, 96, 64, 4, 28, 9, 59, 13, 67, 87, 19, 3, 92, 65, 54, 20, 24, 5, 72, 53, 27, 68, 42, 6, 30, 31, 8, 38, 7, 10 } } } } }, 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 { "32", "1 -0.18", "10 -0.42", "11 -0.42", "12 0.27", "13 0.27", "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", "36 0.36", "37 0.37", "4 -0.24", "40 0.15", "41 0.15", "42 0.15", "5 -0.38", "6 -0.57", "7 -0.57", "8 -0.55", "9 -0.9" } }, { 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 { "9", "1 10 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 cation", "1 9 donor", "5 4 11 18 19 20 rings", "6 22 23 24 25 26 27 rings", "6 8 9 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 } } }