PC-Compounds ::= { { id { id cid 71299578 }, 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 { o, o, o, o, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 13, 17, 16, 21, 17, 22, 14, 42, 18, 43, 19, 44, 20, 45, 21, 46, 23, 47, 24, 48, 25, 15, 25, 39, 14, 16, 27, 15, 28, 21, 29, 23, 30, 18, 31, 19, 32, 20, 33, 22, 34, 35, 24, 36, 37, 38, 40, 41, 26, 49, 50, 51 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 16, bottom 14, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 15, bottom 13, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 12, top 14, bottom 21, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 13, bottom 23, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 3, bottom 18, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 5, top 19, bottom 17, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 18, bottom 20, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 7, top 19, bottom 22, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 8, bottom 15, below 35, parity any, type tetrahedral }, tetrahedral { center 22, above 3, top 24, bottom 20, below 36, parity counterclockwise, 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 { { -2356, 10, -4 }, { -30837, 10, -4 }, { 1555, 10, -3 }, { -23072, 10, -4 }, { 15292, 10, -4 }, { 42934, 10, -4 }, { 3908, 10, -3 }, { -45633, 10, -4 }, { -3421, 10, -3 }, { 22489, 10, -4 }, { -8121, 10, -4 }, { -1461, 10, -3 }, { -12447, 10, -4 }, { -15462, 10, -4 }, { -23336, 10, -4 }, { -25042, 10, -4 }, { 10704, 10, -4 }, { 19766, 10, -4 }, { 34298, 10, -4 }, { 38671, 10, -4 }, { -35017, 10, -4 }, { 28705, 10, -4 }, { -22097, 10, -4 }, { 32089, 10, -4 }, { -7746, 10, -4 }, { 407, 10, -4 }, { -9264, 10, -4 }, { -6289, 10, -4 }, { -2754, 10, -3 }, { -325, 10, -2 }, { 10493, 10, -4 }, { 189, 10, -2 }, { 35405, 10, -4 }, { 48809, 10, -4 }, { -38931, 10, -4 }, { 28402, 10, -4 }, { -17939, 10, -4 }, { -15211, 10, -4 }, { -1306, 10, -3 }, { 42037, 10, -4 }, { 31606, 10, -4 }, { -17616, 10, -4 }, { 15963, 10, -4 }, { 52014, 10, -4 }, { 29956, 10, -4 }, { -53907, 10, -4 }, { -32095, 10, -4 }, { 24847, 10, -4 }, { -6191, 10, -4 }, { 5914, 10, -4 }, { 7558, 10, -4 } }, y { { 9041, 10, -4 }, { 8964, 10, -4 }, { -422, 10, -3 }, { -7625, 10, -4 }, { 31058, 10, -4 }, { 22912, 10, -4 }, { -4436, 10, -4 }, { -5144, 10, -4 }, { 37188, 10, -4 }, { -25531, 10, -4 }, { -37696, 10, -4 }, { -16504, 10, -4 }, { 7995, 10, -4 }, { -6771, 10, -4 }, { -13276, 10, -4 }, { 15445, 10, -4 }, { 9145, 10, -4 }, { 17513, 10, -4 }, { 16773, 10, -4 }, { 2263, 10, -4 }, { -4471, 10, -4 }, { -4945, 10, -4 }, { 29858, 10, -4 }, { -19699, 10, -4 }, { -28486, 10, -4 }, { -29352, 10, -4 }, { 12913, 10, -4 }, { -12465, 10, -4 }, { -22715, 10, -4 }, { 155, 10, -2 }, { 1379, 10, -3 }, { 14327, 10, -4 }, { 2236, 10, -3 }, { 1883, 10, -4 }, { -8419, 10, -4 }, { -181, 10, -4 }, { 30466, 10, -4 }, { 34587, 10, -4 }, { -936, 10, -3 }, { -20955, 10, -4 }, { -25088, 10, -4 }, { -4002, 10, -4 }, { 34132, 10, -4 }, { 22262, 10, -4 }, { -5571, 10, -4 }, { -3474, 10, -4 }, { 46329, 10, -4 }, { -34912, 10, -4 }, { -28873, 10, -4 }, { -38796, 10, -4 }, { -21082, 10, -4 } }, z { { -1959, 10, -4 }, { -7922, 10, -4 }, { 498, 10, -3 }, { 22825, 10, -4 }, { -4772, 10, -4 }, { -10077, 10, -4 }, { -11145, 10, -4 }, { 4067, 10, -4 }, { -311, 10, -4 }, { 21025, 10, -4 }, { -468, 10, -3 }, { -11805, 10, -4 }, { 8062, 10, -4 }, { 10773, 10, -4 }, { -725, 10, -4 }, { 3443, 10, -4 }, { 3802, 10, -4 }, { -527, 10, -3 }, { -552, 10, -4 }, { 1475, 10, -4 }, { -5436, 10, -4 }, { 10614, 10, -4 }, { -591, 10, -4 }, { 12397, 10, -4 }, { -12797, 10, -4 }, { -25421, 10, -4 }, { 17352, 10, -4 }, { 12533, 10, -4 }, { 3002, 10, -4 }, { 11499, 10, -4 }, { 13754, 10, -4 }, { -1572, 10, -3 }, { 8825, 10, -4 }, { 5603, 10, -4 }, { -14886, 10, -4 }, { 20502, 10, -4 }, { -10702, 10, -4 }, { 6483, 10, -4 }, { -18864, 10, -4 }, { 1678, 10, -3 }, { 288, 10, -3 }, { 30014, 10, -4 }, { 4429, 10, -4 }, { -6656, 10, -4 }, { -14299, 10, -4 }, { -757, 10, -4 }, { -2867, 10, -4 }, { 22022, 10, -4 }, { -34128, 10, -4 }, { -25625, 10, -4 }, { -25788, 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 "043FF1FA00000001" }, { 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 { 65676, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 106705, 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 { "10616163 171 18410293571031805584", "11578080 2 18058991965380081144", "121448 382 17833826458451555216", "12156800 1 15222319817652943686", "12173636 292 18341884182587670797", "12553582 1 17981034533675574071", "12592029 89 18341895139376270915", "12633257 1 17608364645091375322", "12788726 201 18200300121949957413", "13140716 1 17975970187449805328", "133893 2 17413609250296877571", "15442244 35 18189610540961164000", "16752209 62 18272639134961209343", "17093844 170 17549821088794314060", "17492 89 18335135354494154859", "20600515 1 16844996983479787370", "20905425 154 16391821923305098306", "21634736 98 17836365226520946900", "22907989 373 18340758338657652837", "23419403 2 14789385989430297461", "23558518 356 18188497874239002289", "23559900 14 17985830320228596612", "23598291 2 18261665987525538552", "2748010 2 16465015317043841568", "34934 24 18267582597039004704", "35225 105 17489008461913559646", "352729 6 18197774393301608121", "90525 40 18341610382558839999", "9709674 26 18260551108325468664" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46552, 10, -2 }, { 724, 10, -2 }, { 417, 10, -2 }, { 163, 10, -2 }, { 213, 10, -2 }, { 21, 10, -2 }, { -1, 10, -1 }, { -266, 10, -2 }, { -25, 10, -2 }, { -106, 10, -2 }, { 151, 10, -2 }, { 35, 10, -2 }, { 151, 10, -2 }, { -13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 950855, 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 { 2629, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 11, 24, 50, 9, 47, 81, 27, 52, 31, 28, 70, 35, 37, 49, 75, 22, 59, 23, 26, 16, 67, 42, 66, 17, 3, 69, 48, 19, 44, 55, 36, 2, 57, 13, 73, 45, 41, 14, 61, 78, 53, 5, 63, 10, 7, 71, 15, 34, 40, 38, 60, 33, 46, 25, 29, 64, 74, 51, 65, 77, 56, 80, 72, 62, 79, 20, 32, 68, 39, 30, 58, 18, 8, 43, 6, 54, 4, 12, 21, 76 } } } } }, 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 { "34", "1 -0.56", "10 -0.68", "11 -0.57", "12 -0.73", "13 0.28", "14 0.28", "15 0.3", "16 0.28", "17 0.56", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.56", "22 0.28", "23 0.28", "24 0.28", "25 0.57", "26 0.06", "3 -0.56", "39 0.37", "4 -0.68", "42 0.4", "43 0.4", "44 0.4", "45 0.4", "46 0.4", "47 0.4", "48 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 84, 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 { "21", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 2 13 14 15 16 21 rings", "6 3 17 18 19 20 22 rings" } } }, count { heavy-atom 26, atom-chiral 10, atom-chiral-def 9, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }