PC-Compounds ::= { { id { id cid 54704554 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 18, 19, 19, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 15, 43, 12, 20, 7, 10, 12, 20, 22, 44, 22, 24, 8, 28, 29, 9, 30, 31, 13, 32, 33, 11, 16, 15, 17, 14, 18, 34, 35, 15, 20, 19, 36, 21, 37, 38, 39, 40, 21, 41, 42, 23, 25, 45, 26, 27, 26, 46, 47, 48, 49, 50 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -1007, 10, -3 }, { 6569, 10, -4 }, { -18981, 10, -4 }, { 21839, 10, -4 }, { -24294, 10, -4 }, { -4419, 10, -3 }, { 33203, 10, -4 }, { 3838, 10, -3 }, { 50306, 10, -4 }, { 24265, 10, -4 }, { 13402, 10, -4 }, { 8985, 10, -4 }, { 55738, 10, -4 }, { -2485, 10, -4 }, { -287, 10, -4 }, { 37284, 10, -4 }, { 15822, 10, -4 }, { 67389, 10, -4 }, { 39506, 10, -4 }, { -16183, 10, -4 }, { 28773, 10, -4 }, { -37934, 10, -4 }, { -44042, 10, -4 }, { -572, 10, -2 }, { -57431, 10, -4 }, { -64209, 10, -4 }, { -64157, 10, -4 }, { 41014, 10, -4 }, { 30097, 10, -4 }, { 30314, 10, -4 }, { 41243, 10, -4 }, { 58254, 10, -4 }, { 47284, 10, -4 }, { 47796, 10, -4 }, { 59032, 10, -4 }, { 46109, 10, -4 }, { 7796, 10, -4 }, { 71124, 10, -4 }, { 64332, 10, -4 }, { 7564, 10, -3 }, { 49625, 10, -4 }, { 30451, 10, -4 }, { -8505, 10, -4 }, { -20343, 10, -4 }, { -39447, 10, -4 }, { -62591, 10, -4 }, { -74657, 10, -4 }, { -72603, 10, -4 }, { -57374, 10, -4 }, { -67829, 10, -4 } }, y { { -25811, 10, -4 }, { 16361, 10, -4 }, { 3611, 10, -4 }, { 592, 10, -4 }, { 327, 10, -4 }, { 333, 10, -3 }, { 9482, 10, -4 }, { 15538, 10, -4 }, { 24763, 10, -4 }, { -12476, 10, -4 }, { -21054, 10, -4 }, { 5151, 10, -4 }, { 30536, 10, -4 }, { -4188, 10, -4 }, { -16492, 10, -4 }, { -16978, 10, -4 }, { -33929, 10, -4 }, { 39978, 10, -4 }, { -29762, 10, -4 }, { 382, 10, -4 }, { -38242, 10, -4 }, { 4072, 10, -4 }, { 8286, 10, -4 }, { 7, 10, -1 }, { 11979, 10, -4 }, { 11354, 10, -4 }, { 619, 10, -3 }, { 413, 10, -3 }, { 17628, 10, -4 }, { 21273, 10, -4 }, { 7854, 10, -4 }, { 19185, 10, -4 }, { 32928, 10, -4 }, { 35958, 10, -4 }, { 2241, 10, -3 }, { -10906, 10, -4 }, { -41027, 10, -4 }, { 43981, 10, -4 }, { 48408, 10, -4 }, { 34791, 10, -4 }, { -33077, 10, -4 }, { -48221, 10, -4 }, { -29312, 10, -4 }, { -2614, 10, -4 }, { 9026, 10, -4 }, { 15341, 10, -4 }, { 14208, 10, -4 }, { -748, 10, -4 }, { 2611, 10, -4 }, { 16062, 10, -4 } }, z { { 128, 10, -4 }, { -1473, 10, -3 }, { -22251, 10, -4 }, { -7258, 10, -4 }, { 456, 10, -4 }, { 1315, 10, -3 }, { -9626, 10, -4 }, { 3365, 10, -4 }, { 839, 10, -4 }, { -2015, 10, -4 }, { 31, 10, -3 }, { -10192, 10, -4 }, { 13907, 10, -4 }, { -7659, 10, -4 }, { -267, 10, -3 }, { 889, 10, -4 }, { 5485, 10, -4 }, { 11409, 10, -4 }, { 601, 10, -3 }, { -10767, 10, -4 }, { 8312, 10, -4 }, { 119, 10, -3 }, { -10512, 10, -4 }, { 13359, 10, -4 }, { -9897, 10, -4 }, { 2229, 10, -4 }, { 26537, 10, -4 }, { -15148, 10, -4 }, { -16282, 10, -4 }, { 8117, 10, -4 }, { 10612, 10, -4 }, { -4264, 10, -4 }, { -5832, 10, -4 }, { 1917, 10, -3 }, { 20488, 10, -4 }, { -839, 10, -4 }, { 7306, 10, -4 }, { 20886, 10, -4 }, { 513, 10, -3 }, { 6424, 10, -4 }, { 8146, 10, -4 }, { 12253, 10, -4 }, { 9059, 10, -4 }, { 9359, 10, -4 }, { -20231, 10, -4 }, { -18842, 10, -4 }, { 2832, 10, -4 }, { 25962, 10, -4 }, { 34354, 10, -4 }, { 29517, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342B9AA00000002" }, { 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 { 798838, 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 { 45696, 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 { "10006869 2 18130222649332912561", "11059845 2 13192270827580682535", "11578080 2 18342178924739484250", "12236239 1 17916293966683382263", "12390115 104 18195247943725558668", "12422481 6 17821719576977845688", "12596602 18 18131075939654856947", "12616971 3 18200873960004326143", "13533116 47 18335426703684554875", "13540713 4 17751344102090856412", "13540713 5 18199444697583025454", "13955234 65 18335981961431157906", "14415360 78 17979330273573808092", "14565420 104 18411138073704015352", "14739800 52 17988915682757841320", "14790565 3 17681295556568251444", "14849402 71 18410859837586235288", "15238133 3 16916782933847855363", "15324884 4 17387390369093534934", "15420108 30 18267008630974952302", "15475509 35 16516240718127140658", "15475509 84 18053385396533686528", "15927050 60 18339357586988664174", "16994733 274 16916778656693743424", "17913733 40 18408604785664681440", "19438510 23 17845935255475514288", "1979834 28 18113343015653035700", "21033648 29 17749666308251819997", "21065201 7 16298958541887033567", "21130935 74 18262245426729094531", "21267235 1 17972320608201006038", "21927370 108 17908982107380674026", "22122407 14 18199477558899890777", "22182313 1 17604696773153713758", "23559900 14 17169276940609286775", "23569914 152 9509250996396625321", "23845131 108 18335416923965498626", "249999 5 18408319965541501890", "283562 15 17833816549878308750", "2838139 119 17060340777071929616", "3178227 256 18262242114950937690", "3411729 13 18411415124990842336", "3421961 26 18115029576111081758", "38570 142 18130798888341863572", "5104073 3 18335138717300547411", "5385378 56 18409163325499066472", "563151 74 18411144653235002489", "58807428 26 18188479294421060530", "6679774 75 17530968021328756770", "9896288 288 17756421922747494898" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5231, 10, -1 }, { 1583, 10, -2 }, { 426, 10, -2 }, { 163, 10, -2 }, { 1357, 10, -2 }, { 125, 10, -2 }, { 37, 10, -2 }, { -1626, 10, -2 }, { 822, 10, -2 }, { -1123, 10, -2 }, { 192, 10, -2 }, { 211, 10, -2 }, { -72, 10, -2 }, { 84, 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 { 1118124, 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 { 288, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 40, 10, 45, 15, 19, 9, 27, 32, 11, 28, 18, 37, 39, 43, 6, 24, 26, 41, 22, 17, 44, 42, 25, 34, 29, 4, 30, 13, 5, 23, 20, 36, 35, 8, 38, 7, 21, 14, 12, 1, 3, 33, 31, 16 } } } } }, 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 -0.53", "10 0.12", "11 0.03", "12 0.62", "14 0.03", "15 0.05", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.57", "20 0.62", "21 -0.15", "22 0.43", "23 -0.15", "24 0.17", "25 -0.15", "26 -0.15", "27 0.14", "3 -0.57", "36 0.15", "37 0.15", "4 -0.48", "41 0.15", "42 0.15", "43 0.45", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "5 -0.55", "6 -0.62", "7 0.3" } }, { 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 { 7, 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 { "9", "1 1 donor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "6 10 11 16 17 19 21 rings", "6 4 10 11 12 14 15 rings", "6 6 22 23 24 25 26 rings" } } }, count { heavy-atom 27, 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 29 } } }