PC-Compounds ::= { { id { id cid 67550016 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { p, o, o, o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 5, 6, 7, 21, 15, 19, 21, 62, 63, 14, 15, 40, 12, 21, 49, 19, 22, 50, 12, 13, 35, 36, 15, 37, 17, 18, 38, 16, 19, 39, 20, 41, 42, 43, 44, 45, 46, 47, 48, 24, 25, 23, 51, 52, 26, 53, 54, 27, 55, 28, 56, 30, 31, 29, 57, 29, 58, 59, 32, 60, 33, 61, 34, 64, 34, 65, 66 }, order { single, single, double, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 11, bottom 15, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 8, top 16, bottom 19, below 39, parity clockwise, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 49944, 10, -4 }, { 363, 10, -3 }, { -208, 10, -2 }, { 40134, 10, -4 }, { 41623, 10, -4 }, { 59613, 10, -4 }, { 57457, 10, -4 }, { 1219, 10, -4 }, { 28287, 10, -4 }, { -33362, 10, -4 }, { 12823, 10, -4 }, { 18165, 10, -4 }, { 23502, 10, -4 }, { -9338, 10, -4 }, { 6873, 10, -4 }, { -5407, 10, -4 }, { 3014, 10, -3 }, { 17688, 10, -4 }, { -21568, 10, -4 }, { 3446, 10, -4 }, { 38309, 10, -4 }, { -46369, 10, -4 }, { -50313, 10, -4 }, { -2235, 10, -4 }, { 17311, 10, -4 }, { -51191, 10, -4 }, { 5949, 10, -4 }, { 25496, 10, -4 }, { 19815, 10, -4 }, { -39942, 10, -4 }, { -63254, 10, -4 }, { -40757, 10, -4 }, { -64069, 10, -4 }, { -5282, 10, -3 }, { 491, 10, -3 }, { 7959, 10, -4 }, { 22484, 10, -4 }, { 3122, 10, -3 }, { -11768, 10, -4 }, { 4314, 10, -4 }, { -14401, 10, -4 }, { -42, 10, -3 }, { 22718, 10, -4 }, { 37047, 10, -4 }, { 36026, 10, -4 }, { 10035, 10, -4 }, { 25507, 10, -4 }, { 13073, 10, -4 }, { 27758, 10, -4 }, { -33003, 10, -4 }, { -46319, 10, -4 }, { -53556, 10, -4 }, { -43123, 10, -4 }, { -59979, 10, -4 }, { -13026, 10, -4 }, { 21857, 10, -4 }, { 1526, 10, -4 }, { 36293, 10, -4 }, { 26189, 10, -4 }, { -30482, 10, -4 }, { -72081, 10, -4 }, { 46165, 10, -4 }, { 67181, 10, -4 }, { -31998, 10, -4 }, { -73461, 10, -4 }, { -53455, 10, -4 } }, y { { -5083, 10, -4 }, { -3694, 10, -4 }, { -3586, 10, -4 }, { 3626, 10, -4 }, { -1114, 10, -4 }, { 7797, 10, -4 }, { -18037, 10, -4 }, { -75, 10, -4 }, { -14344, 10, -4 }, { 7286, 10, -4 }, { -29933, 10, -4 }, { -15599, 10, -4 }, { -40575, 10, -4 }, { 9766, 10, -4 }, { -6037, 10, -4 }, { 22993, 10, -4 }, { -373, 10, -2 }, { -54712, 10, -4 }, { 3792, 10, -4 }, { 31539, 10, -4 }, { -4868, 10, -4 }, { 2562, 10, -4 }, { -10516, 10, -4 }, { 40783, 10, -4 }, { 30192, 10, -4 }, { -9292, 10, -4 }, { 48682, 10, -4 }, { 3809, 10, -3 }, { 47336, 10, -4 }, { -11758, 10, -4 }, { -5696, 10, -4 }, { -10628, 10, -4 }, { -4566, 10, -4 }, { -7032, 10, -4 }, { -30234, 10, -4 }, { -32705, 10, -4 }, { -12313, 10, -4 }, { -40458, 10, -4 }, { 11488, 10, -4 }, { -2953, 10, -4 }, { 28778, 10, -4 }, { 21149, 10, -4 }, { -36201, 10, -4 }, { -45284, 10, -4 }, { -28095, 10, -4 }, { -55599, 10, -4 }, { -621, 10, -2 }, { -57289, 10, -4 }, { -20438, 10, -4 }, { 13487, 10, -4 }, { 1167, 10, -4 }, { 1049, 10, -3 }, { -18409, 10, -4 }, { -13899, 10, -4 }, { 41904, 10, -4 }, { 23034, 10, -4 }, { 55875, 10, -4 }, { 37033, 10, -4 }, { 53481, 10, -4 }, { -14585, 10, -4 }, { -373, 10, -3 }, { -1477, 10, -4 }, { 8931, 10, -4 }, { -12548, 10, -4 }, { -176, 10, -3 }, { -615, 10, -3 } }, z { { 17558, 10, -4 }, { 9526, 10, -4 }, { -29202, 10, -4 }, { -4603, 10, -4 }, { 3089, 10, -3 }, { 15735, 10, -4 }, { 18845, 10, -4 }, { -13283, 10, -4 }, { 4359, 10, -4 }, { -12973, 10, -4 }, { -694, 10, -3 }, { -5804, 10, -4 }, { -10193, 10, -4 }, { -12534, 10, -4 }, { -2097, 10, -4 }, { -19214, 10, -4 }, { -23597, 10, -4 }, { -10649, 10, -4 }, { -19401, 10, -4 }, { -10476, 10, -4 }, { 4014, 10, -4 }, { -1714, 10, -3 }, { -10321, 10, -4 }, { -171, 10, -3 }, { -11167, 10, -4 }, { 4693, 10, -4 }, { 6364, 10, -4 }, { -3093, 10, -4 }, { 5672, 10, -4 }, { 12564, 10, -4 }, { 10701, 10, -4 }, { 26444, 10, -4 }, { 24579, 10, -4 }, { 32451, 10, -4 }, { -14551, 10, -4 }, { 2516, 10, -4 }, { -15323, 10, -4 }, { -24, 10, -2 }, { -1975, 10, -4 }, { -22524, 10, -4 }, { -21725, 10, -4 }, { -28827, 10, -4 }, { -31577, 10, -4 }, { -26531, 10, -4 }, { -23057, 10, -4 }, { -18435, 10, -4 }, { -127, 10, -2 }, { -106, 10, -3 }, { 12472, 10, -4 }, { -4936, 10, -4 }, { -28005, 10, -4 }, { -1479, 10, -3 }, { -12877, 10, -4 }, { -14262, 10, -4 }, { -1063, 10, -4 }, { -17963, 10, -4 }, { 13195, 10, -4 }, { -3625, 10, -4 }, { 11962, 10, -4 }, { 802, 10, -3 }, { 4674, 10, -4 }, { 39577, 10, -4 }, { 21872, 10, -4 }, { 32571, 10, -4 }, { 29258, 10, -4 }, { 43258, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0406BB4000000001" }, { 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 { 323326, 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 { 66015, 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 { "10838868 158 17904192642934790658", "12422481 6 17824538810511786145", "12440605 4 17400055961198039014", "12758862 65 18113623412603375211", "12788726 201 17471008078335973455", "14955137 171 18411125944695181508", "15420108 30 17906187491459576758", "15927050 60 17761762263212911044", "161222 619 18336266833473765798", "17913733 40 18194123155978297453", "19611394 137 18114176437272471010", "20101258 96 17909841933081951622", "20642791 268 18202007646528705271", "21796203 349 18409453613390115400", "22440779 20 17547893695976196255", "2260408 40 18131079207724425663", "42626532 9 17904776474364940731", "44802255 64 12246816344292723368", "469060 322 18200294559598193336", "5265222 85 17247805474215817572", "57527585 103 17754175271813366596", "5912855 24 17615435578610777518", "6823239 73 16588597525620143117" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65339, 10, -2 }, { 1295, 10, -2 }, { 645, 10, -2 }, { 298, 10, -2 }, { 1272, 10, -2 }, { 227, 10, -2 }, { -13, 10, -1 }, { -666, 10, -2 }, { -1116, 10, -2 }, { -896, 10, -2 }, { 254, 10, -2 }, { 176, 10, -2 }, { -103, 10, -2 }, { 197, 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 { 1325869, 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 { 3797, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 43, 68, 85, 79, 16, 44, 35, 65, 54, 15, 50, 38, 70, 36, 76, 18, 83, 56, 3, 61, 82, 26, 33, 48, 73, 49, 27, 32, 12, 80, 69, 74, 13, 89, 59, 40, 51, 88, 67, 47, 45, 58, 77, 29, 14, 21, 71, 78, 42, 17, 66, 30, 84, 20, 63, 75, 5, 31, 81, 2, 53, 60, 46, 41, 72, 62, 23, 64, 55, 24, 86, 52, 28, 4, 34, 57, 37, 22, 8, 87, 7, 19, 39, 9, 10, 25, 11, 6 } } } } }, 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 { "45", "1 1.35", "10 -0.73", "12 0.36", "14 0.36", "15 0.57", "16 0.14", "19 0.57", "2 -0.57", "20 -0.14", "21 0.52", "22 0.3", "23 0.14", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.57", "40 0.37", "49 0.37", "5 -0.77", "50 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.77", "60 0.15", "61 0.15", "62 0.5", "63 0.5", "64 0.15", "65 0.15", "66 0.15", "7 -0.7", "8 -0.73", "9 -0.73" } }, { 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 { 15, 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 { "13", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 13 17 18 hydrophobe", "4 1 5 6 7 anion", "6 20 24 25 27 28 29 rings", "6 26 30 31 32 33 34 rings" } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }