PC-Compounds ::= { { id { id cid 68453556 }, 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 }, element { f, f, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 25, 29, 13, 48, 17, 24, 16, 10, 11, 16, 14, 19, 36, 11, 19, 19, 23, 13, 30, 31, 15, 14, 20, 21, 32, 22, 33, 34, 35, 18, 23, 17, 18, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 25, 26, 27, 28, 49, 29, 50, 29, 51 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 3, top 10, bottom 22, below 33, 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, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 48373, 10, -4 }, { 64804, 10, -4 }, { -30445, 10, -4 }, { 29859, 10, -4 }, { 12986, 10, -4 }, { -5795, 10, -4 }, { -42948, 10, -4 }, { -24652, 10, -4 }, { -21896, 10, -4 }, { -14897, 10, -4 }, { -11397, 10, -4 }, { -66221, 10, -4 }, { -18369, 10, -4 }, { -519, 10, -2 }, { -2956, 10, -4 }, { 7771, 10, -4 }, { 16402, 10, -4 }, { 11219, 10, -4 }, { -29146, 10, -4 }, { -71934, 10, -4 }, { -6722, 10, -3 }, { -7353, 10, -4 }, { -878, 10, -3 }, { 38547, 10, -4 }, { 47884, 10, -4 }, { 38081, 10, -4 }, { 56752, 10, -4 }, { 46948, 10, -4 }, { 56284, 10, -4 }, { -23936, 10, -4 }, { -10454, 10, -4 }, { -72448, 10, -4 }, { -20177, 10, -4 }, { -52006, 10, -4 }, { -48475, 10, -4 }, { -46223, 10, -4 }, { 17342, 10, -4 }, { -668, 10, -2 }, { -82541, 10, -4 }, { -71144, 10, -4 }, { -61655, 10, -4 }, { -77666, 10, -4 }, { -63291, 10, -4 }, { 2074, 10, -4 }, { -10223, 10, -4 }, { -5682, 10, -4 }, { -2943, 10, -4 }, { -32569, 10, -4 }, { 30937, 10, -4 }, { 64018, 10, -4 }, { 46602, 10, -4 } }, y { { 14937, 10, -4 }, { 1245, 10, -3 }, { -36105, 10, -4 }, { -469, 10, -3 }, { -26302, 10, -4 }, { -13396, 10, -4 }, { 14714, 10, -4 }, { 808, 10, -4 }, { 24641, 10, -4 }, { -24796, 10, -4 }, { -463, 10, -4 }, { 7872, 10, -4 }, { -28519, 10, -4 }, { 3582, 10, -4 }, { 10542, 10, -4 }, { -15338, 10, -4 }, { -3139, 10, -4 }, { 9001, 10, -4 }, { 13333, 10, -4 }, { 17697, 10, -4 }, { 13643, 10, -4 }, { -36921, 10, -4 }, { 22901, 10, -4 }, { -426, 10, -4 }, { 9518, 10, -4 }, { -6021, 10, -4 }, { 13869, 10, -4 }, { -1668, 10, -4 }, { 8277, 10, -4 }, { -22391, 10, -4 }, { -33384, 10, -4 }, { -1168, 10, -4 }, { -19677, 10, -4 }, { -1522, 10, -4 }, { -3711, 10, -4 }, { 2415, 10, -3 }, { 17954, 10, -4 }, { 27361, 10, -4 }, { 19563, 10, -4 }, { 13643, 10, -4 }, { 23019, 10, -4 }, { 15686, 10, -4 }, { 6562, 10, -4 }, { -31414, 10, -4 }, { -39971, 10, -4 }, { -46153, 10, -4 }, { 32056, 10, -4 }, { -38323, 10, -4 }, { -13845, 10, -4 }, { 21611, 10, -4 }, { -6035, 10, -4 } }, z { { 19109, 10, -4 }, { -25213, 10, -4 }, { -6846, 10, -4 }, { 13579, 10, -4 }, { 12733, 10, -4 }, { 7976, 10, -4 }, { -1616, 10, -4 }, { 311, 10, -3 }, { 1176, 10, -4 }, { 747, 10, -3 }, { 5639, 10, -4 }, { -5582, 10, -4 }, { -6904, 10, -4 }, { -2098, 10, -4 }, { 6044, 10, -4 }, { 10655, 10, -4 }, { 1097, 10, -3 }, { 8771, 10, -4 }, { 102, 10, -3 }, { 4655, 10, -4 }, { -19713, 10, -4 }, { -13219, 10, -4 }, { 3727, 10, -4 }, { 3942, 10, -4 }, { 6864, 10, -4 }, { -8828, 10, -4 }, { -2986, 10, -4 }, { -18677, 10, -4 }, { -15755, 10, -4 }, { 13218, 10, -4 }, { 12651, 10, -4 }, { -5301, 10, -4 }, { -131, 10, -2 }, { 7615, 10, -4 }, { -9547, 10, -4 }, { -3307, 10, -4 }, { 9073, 10, -4 }, { 4429, 10, -4 }, { 2646, 10, -4 }, { 14797, 10, -4 }, { -20702, 10, -4 }, { -22299, 10, -4 }, { -27086, 10, -4 }, { -13868, 10, -4 }, { -23343, 10, -4 }, { -7561, 10, -4 }, { 3848, 10, -4 }, { -16073, 10, -4 }, { -11245, 10, -4 }, { -712, 10, -4 }, { -28614, 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 "041484B400000001" }, { 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 { 775281, 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 { 5078, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 18336554893209971072", "10674148 151 17203332160846775368", "10906281 52 18263370192606373785", "11578080 2 17200773773725530979", "11961588 58 18408045104118159927", "13257819 37 18412832378067425639", "13617811 41 18333445435282349821", "13782708 43 13182436895105176965", "13911987 19 18409162183000966189", "14767858 380 18407755928766364413", "14790565 3 18269836420104436417", "14840074 17 18187646882250958653", "15131766 46 16009892687069223924", "15188451 53 10663826247721478654", "15475509 8 17775010055245562833", "173720 79 17968085409262734816", "17492 54 18409161091936477699", "19319366 153 17968366866901782299", "1979834 28 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-193, 10, -2 }, { -5, 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 { 1162465, 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 { 3026, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 115, 75, 104, 88, 71, 82, 70, 73, 55, 101, 35, 67, 107, 118, 117, 102, 100, 84, 47, 91, 8, 110, 16, 29, 20, 80, 69, 43, 112, 89, 11, 31, 81, 36, 108, 64, 90, 95, 92, 99, 22, 78, 25, 39, 111, 106, 97, 15, 48, 85, 121, 74, 14, 83, 37, 3, 114, 41, 7, 34, 96, 62, 103, 32, 86, 119, 42, 109, 50, 17, 65, 60, 9, 46, 45, 52, 57, 105, 49, 120, 40, 93, 44, 113, 59, 19, 94, 10, 54, 77, 6, 56, 53, 63, 51, 5, 79, 98, 12, 30, 33, 23, 72, 21, 61, 58, 116, 27, 68, 87, 24, 26, 18, 4, 66, 28, 76, 13, 38, 2 } } } } }, 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 -0.19", "10 0.3", "11 0.43", "13 0.28", "14 0.37", "15 0.03", "16 0.62", "17 0.09", "18 -0.18", "19 0.72", "2 -0.19", "23 0.16", "24 0.08", "25 0.19", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.68", "36 0.4", "37 0.15", "4 -0.16", "47 0.15", "48 0.4", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.48", "7 -0.87", "8 -0.62", "9 -0.62" } }, { 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 { "10", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "3 12 20 21 hydrophobe", "4 7 8 9 19 cation", "6 24 25 26 27 28 29 rings", "6 6 11 15 16 17 18 rings", "6 8 9 11 15 19 23 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 5 } } }