PC-Compounds ::= { { id { id cid 57525867 }, 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 }, element { f, f, f, o, o, o, o, o, o, n, n, 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 }, charge { { aid 7, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 29, 29, 29 }, aid2 { 28, 28, 28, 12, 36, 15, 20, 28, 11, 11, 27, 29, 14, 15, 17, 16, 13, 15, 16, 14, 18, 19, 30, 31, 21, 32, 33, 20, 34, 22, 35, 22, 23, 24, 37, 25, 38, 26, 39, 27, 40, 27, 41, 42, 43, 44 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 13, bottom 15, below 16, parity any, type tetrahedral } }, 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 }, conformers { { x { { 53515, 10, -4 }, { 54211, 10, -4 }, { 35629, 10, -4 }, { 16838, 10, -4 }, { -12767, 10, -4 }, { 42456, 10, -4 }, { 671, 10, -3 }, { -11459, 10, -4 }, { -53121, 10, -4 }, { -6027, 10, -4 }, { 848, 10, -4 }, { 9502, 10, -4 }, { 15108, 10, -4 }, { 5597, 10, -4 }, { -4633, 10, -4 }, { 8931, 10, -4 }, { -17917, 10, -4 }, { 27553, 10, -4 }, { 8152, 10, -4 }, { 30305, 10, -4 }, { -27273, 10, -4 }, { 2068, 10, -3 }, { -34999, 10, -4 }, { -28235, 10, -4 }, { -43687, 10, -4 }, { -36924, 10, -4 }, { -44649, 10, -4 }, { 46368, 10, -4 }, { -60714, 10, -4 }, { 18833, 10, -4 }, { 4208, 10, -4 }, { -15168, 10, -4 }, { -2314, 10, -3 }, { 34949, 10, -4 }, { 899, 10, -4 }, { 13016, 10, -4 }, { 2298, 10, -3 }, { -34426, 10, -4 }, { -22359, 10, -4 }, { -49399, 10, -4 }, { -37643, 10, -4 }, { -66897, 10, -4 }, { -54245, 10, -4 }, { -67548, 10, -4 } }, y { { 7676, 10, -4 }, { 2823, 10, -3 }, { 206, 10, -2 }, { -34342, 10, -4 }, { -32671, 10, -4 }, { 13086, 10, -4 }, { -241, 10, -4 }, { -12685, 10, -4 }, { 24214, 10, -4 }, { -12593, 10, -4 }, { -11087, 10, -4 }, { -2311, 10, -3 }, { -10569, 10, -4 }, { -4764, 10, -4 }, { -23789, 10, -4 }, { -22723, 10, -4 }, { -9526, 10, -4 }, { -4741, 10, -4 }, { 6954, 10, -4 }, { 7092, 10, -4 }, { -567, 10, -4 }, { 12892, 10, -4 }, { -5747, 10, -4 }, { 12941, 10, -4 }, { 258, 10, -3 }, { 21269, 10, -4 }, { 16088, 10, -4 }, { 1727, 10, -3 }, { 18261, 10, -4 }, { -21711, 10, -4 }, { -31667, 10, -4 }, { -526, 10, -3 }, { -1892, 10, -3 }, { -9333, 10, -4 }, { 11516, 10, -4 }, { -42274, 10, -4 }, { 22094, 10, -4 }, { -16259, 10, -4 }, { 17124, 10, -4 }, { -2099, 10, -4 }, { 31779, 10, -4 }, { 26158, 10, -4 }, { 14457, 10, -4 }, { 10599, 10, -4 } }, z { { 11476, 10, -4 }, { 4088, 10, -4 }, { 12694, 10, -4 }, { -2468, 10, -4 }, { -2012, 10, -4 }, { -7798, 10, -4 }, { 22842, 10, -4 }, { 22144, 10, -4 }, { 8551, 10, -4 }, { -12442, 10, -4 }, { 21059, 10, -4 }, { 2015, 10, -4 }, { -4054, 10, -4 }, { -1246, 10, -3 }, { -411, 10, -3 }, { 17217, 10, -4 }, { -20031, 10, -4 }, { -2359, 10, -4 }, { -19372, 10, -4 }, { -9257, 10, -4 }, { -12439, 10, -4 }, { -17692, 10, -4 }, { -2043, 10, -4 }, { -1578, 10, -3 }, { 5008, 10, -4 }, { -873, 10, -3 }, { 1664, 10, -4 }, { 5222, 10, -4 }, { 19065, 10, -4 }, { 21791, 10, -4 }, { 21429, 10, -4 }, { -29747, 10, -4 }, { -22261, 10, -4 }, { 4115, 10, -4 }, { -25992, 10, -4 }, { 1661, 10, -4 }, { -23006, 10, -4 }, { 628, 10, -4 }, { -239, 10, -2 }, { 12952, 10, -4 }, { -11389, 10, -4 }, { 23456, 10, -4 }, { 27043, 10, -4 }, { 15251, 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 "036DC66B00000001" }, { 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 { 909533, 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 { 55991, 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 { "10042902 136 11602823466971945384", "10382601 240 18042112189992519542", "10692045 39 18338783547671797362", "11135609 201 18131069338353686641", "11578080 2 18340221785894673910", "12035758 1 17749951064509834618", "12422481 6 17898263071204217570", "12788726 201 17539987481670622766", "13965767 371 18116711812032927237", "14251757 17 17060057107107876280", "14341114 328 17822588169757797093", "14713325 29 18192709179450474418", "14955137 171 17832419804864648798", "15163728 17 18342172301973233746", "15210252 30 16415200022992060273", "15238133 3 16986590841749752715", "17492 54 16200157590175935081", "18769570 83 17704061911389324768", "19438510 23 18131634495160857328", "20739085 24 17968095266555564204", "21033648 29 18340492270008330704", "21304303 64 15625386881807478515", "21401589 2 18335980964560804169", "21756936 100 18272085041061619230", "26353 1 13110970846089624090", "2838139 119 17418083369437825872", "392239 28 17603881043554395377", "427121 178 18260556597225081388", "4340502 62 17968391061159149497", "484985 159 12289862623925829581", "5104073 3 18408602556561058035", "57724786 102 17843687669029877773", "7808743 9 17847058874833720285", "79837 15 18115868675524951202", "999808 66 15648991035189486416" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52981, 10, -2 }, { 1033, 10, -2 }, { 328, 10, -2 }, { 214, 10, -2 }, { 414, 10, -2 }, { 13, 10, -1 }, { 58, 10, -2 }, { -1161, 10, -2 }, { 46, 10, -1 }, { -14, 10, -1 }, { 52, 10, -2 }, { 57, 10, -2 }, { -8, 10, -2 }, { -32, 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 { 1157236, 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 { 2918, 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, 68, 2, 106, 18, 54, 88, 85, 79, 98, 24, 100, 89, 58, 43, 95, 50, 42, 47, 104, 93, 86, 22, 53, 99, 80, 75, 27, 46, 91, 38, 37, 90, 6, 41, 69, 51, 70, 105, 36, 33, 92, 94, 28, 74, 83, 8, 56, 96, 4, 61, 52, 97, 78, 57, 7, 67, 15, 32, 63, 66, 101, 48, 72, 10, 19, 55, 20, 64, 82, 30, 77, 59, 84, 9, 65, 49, 73, 12, 25, 102, 14, 76, 103, 34, 26, 81, 60, 62, 3, 21, 39, 16, 23, 35, 13, 5, 17, 71, 11, 45, 31, 29, 44, 87, 40 } } } } }, 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 { "37", "1 -0.34", "10 -0.48", "11 0.8", "12 0.48", "13 -0.14", "14 0.12", "15 0.57", "16 0.24", "17 0.44", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.08", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 1.3", "29 0.28", "3 -0.34", "34 0.15", "35 0.15", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.68", "40 0.15", "41 0.15", "5 -0.57", "6 -0.36", "7 -0.52", "8 -0.52", "9 -0.36" } }, { 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 { 74, 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 { "11", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "1 9 acceptor", "5 10 12 13 14 15 rings", "6 13 14 18 19 20 22 rings", "6 21 23 24 25 26 27 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }