PC-Compound ::= { id { id cid 4135665 }, 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, 67, 68, 69, 70, 71 }, element { s, f, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 37, 37, 37 }, aid2 { 22, 35, 36, 13, 14, 16, 17, 9, 10, 11, 12, 15, 16, 17, 18, 19, 12, 38, 39, 13, 40, 41, 14, 42, 43, 44, 45, 46, 47, 48, 49, 17, 50, 51, 20, 21, 52, 53, 22, 54, 55, 23, 24, 28, 29, 31, 26, 56, 27, 57, 26, 27, 30, 58, 59, 32, 60, 33, 61, 37, 62, 63, 34, 64, 36, 65, 36, 66, 35, 67, 68, 69, 70, 71 }, order { single, single, single, single, single, 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, single, single, double, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { -2469, 10, -3 }, { -69822, 10, -4 }, { 61303, 10, -4 }, { -24, 10, -4 }, { -13277, 10, -4 }, { 35008, 10, -4 }, { 6414, 10, -4 }, { -2902, 10, -3 }, { 25274, 10, -4 }, { 45562, 10, -4 }, { 40938, 10, -4 }, { 16014, 10, -4 }, { 55654, 10, -4 }, { 51147, 10, -4 }, { -6255, 10, -4 }, { 8141, 10, -4 }, { -16341, 10, -4 }, { -39811, 10, -4 }, { -324, 10, -2 }, { 20922, 10, -4 }, { -47817, 10, -4 }, { -291, 10, -2 }, { 31602, 10, -4 }, { 22357, 10, -4 }, { 45153, 10, -4 }, { 43717, 10, -4 }, { 34472, 10, -4 }, { -44111, 10, -4 }, { -58957, 10, -4 }, { 58098, 10, -4 }, { -29059, 10, -4 }, { -51544, 10, -4 }, { -66391, 10, -4 }, { -2536, 10, -3 }, { -22715, 10, -4 }, { -62684, 10, -4 }, { 676, 10, -2 }, { 30198, 10, -4 }, { 19047, 10, -4 }, { 50741, 10, -4 }, { 4153, 10, -3 }, { 33184, 10, -4 }, { 45861, 10, -4 }, { 10664, 10, -4 }, { 21601, 10, -4 }, { 63841, 10, -4 }, { 51083, 10, -4 }, { 46424, 10, -4 }, { 56009, 10, -4 }, { -10044, 10, -4 }, { -4438, 10, -4 }, { -35398, 10, -4 }, { -46322, 10, -4 }, { -43121, 10, -4 }, { -27385, 10, -4 }, { 30579, 10, -4 }, { 141, 10, -2 }, { 51964, 10, -4 }, { 35469, 10, -4 }, { -3549, 10, -3 }, { -62042, 10, -4 }, { 62965, 10, -4 }, { 56275, 10, -4 }, { -31499, 10, -4 }, { -48668, 10, -4 }, { -75077, 10, -4 }, { -24667, 10, -4 }, { -19712, 10, -4 }, { 63207, 10, -4 }, { 7697, 10, -3 }, { 6997, 10, -3 } }, y { { 41428, 10, -4 }, { -40284, 10, -4 }, { 30308, 10, -4 }, { -20233, 10, -4 }, { -5264, 10, -4 }, { 21111, 10, -4 }, { -1332, 10, -4 }, { 7907, 10, -4 }, { 1418, 10, -3 }, { 11901, 10, -4 }, { 32486, 10, -4 }, { 5656, 10, -4 }, { 19386, 10, -4 }, { 39482, 10, -4 }, { 5595, 10, -4 }, { -14176, 10, -4 }, { 2166, 10, -4 }, { 5556, 10, -4 }, { 16659, 10, -4 }, { -21029, 10, -4 }, { -6666, 10, -4 }, { 31012, 10, -4 }, { -19292, 10, -4 }, { -29264, 10, -4 }, { -3402, 10, -3 }, { -25787, 10, -4 }, { -3576, 10, -3 }, { -19104, 10, -4 }, { -5585, 10, -4 }, { -40976, 10, -4 }, { 37497, 10, -4 }, { -30461, 10, -4 }, { -16941, 10, -4 }, { 51199, 10, -4 }, { 54663, 10, -4 }, { -2938, 10, -3 }, { -32638, 10, -4 }, { 8367, 10, -4 }, { 21562, 10, -4 }, { 7577, 10, -4 }, { 3667, 10, -4 }, { 39708, 10, -4 }, { 2903, 10, -3 }, { 11884, 10, -4 }, { -1683, 10, -4 }, { 12684, 10, -4 }, { 23105, 10, -4 }, { 43894, 10, -4 }, { 47579, 10, -4 }, { 2177, 10, -4 }, { 16365, 10, -4 }, { 4286, 10, -4 }, { 14351, 10, -4 }, { 15903, 10, -4 }, { 13285, 10, -4 }, { -12956, 10, -4 }, { -30675, 10, -4 }, { -24344, 10, -4 }, { -42132, 10, -4 }, { -2011, 10, -3 }, { 4037, 10, -4 }, { -43403, 10, -4 }, { -50611, 10, -4 }, { 32837, 10, -4 }, { -40145, 10, -4 }, { -16102, 10, -4 }, { 58158, 10, -4 }, { 64333, 10, -4 }, { -30426, 10, -4 }, { -38059, 10, -4 }, { -23109, 10, -4 } }, z { { -18941, 10, -4 }, { -1253, 10, -4 }, { 9156, 10, -4 }, { -17197, 10, -4 }, { 12961, 10, -4 }, { 3316, 10, -4 }, { -4648, 10, -4 }, { 2152, 10, -4 }, { -5098, 10, -4 }, { 7756, 10, -4 }, { -3852, 10, -4 }, { 3453, 10, -4 }, { 16416, 10, -4 }, { 5075, 10, -4 }, { -7223, 10, -4 }, { -10263, 10, -4 }, { 3598, 10, -4 }, { 11715, 10, -4 }, { -9004, 10, -4 }, { -7773, 10, -4 }, { 8259, 10, -4 }, { -6084, 10, -4 }, { -16576, 10, -4 }, { 3395, 10, -4 }, { -3043, 10, -4 }, { -14211, 10, -4 }, { 5759, 10, -4 }, { 13369, 10, -4 }, { -67, 10, -4 }, { -516, 10, -4 }, { 6069, 10, -4 }, { 10156, 10, -4 }, { -328, 10, -3 }, { 4809, 10, -4 }, { -8257, 10, -4 }, { 1832, 10, -4 }, { 804, 10, -3 }, { -12964, 10, -4 }, { -10328, 10, -4 }, { -907, 10, -4 }, { 13723, 10, -4 }, { -6654, 10, -4 }, { -13036, 10, -4 }, { 10737, 10, -4 }, { 9297, 10, -4 }, { 1923, 10, -3 }, { 25667, 10, -4 }, { 13938, 10, -4 }, { -46, 10, -3 }, { -16896, 10, -4 }, { -7602, 10, -4 }, { 2168, 10, -3 }, { 12386, 10, -4 }, { -11124, 10, -4 }, { -18111, 10, -4 }, { -25347, 10, -4 }, { 10321, 10, -4 }, { -2114, 10, -3 }, { 14505, 10, -4 }, { 19903, 10, -4 }, { -4053, 10, -4 }, { -10046, 10, -4 }, { 4408, 10, -4 }, { 15522, 10, -4 }, { 14142, 10, -4 }, { -9743, 10, -4 }, { 13067, 10, -4 }, { -12041, 10, -4 }, { 17826, 10, -4 }, { 9661, 10, -4 }, { 3186, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "003F1AF100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 859997, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45672, 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 { "10050765 1 18339361872822394633", "10169797 241 18267608912320419414", "10290309 65 18342446089587297488", "10940486 97 17899431787139173333", "11963148 33 18268143352101523543", "12107698 1 18338801104691169683", "12202916 173 17970901400217432937", "12608794 3 17480600251493793896", "13560911 23 18121485874425016898", "14068700 686 18341615935999546153", "14415360 78 17613707125005290021", "14910700 183 17980481487880074225", "15336146 87 18409168788312462254", "15448158 91 18269011824448148231", "15911013 46 18188772734644518627", "18393751 57 17909536599836731360", "19309040 13 14761244521403706881", "21133410 171 17683477924574554347", "21703447 108 18408884018673816418", "22311459 1 18050853518398413035", "23559900 14 18265048042116109753", "25019877 29 17344924128935973901", "3411729 13 18271529809750380550", "4144715 1 18122914131408213206", "469060 322 18055333989394682493", "5104073 3 18200609037731562259", "613672 6 18041851739308082083", "6700243 42 17768288684856456431", "7399639 24 18413109484830358845", "9961470 85 18195520398617989208" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72547, 10, -2 }, { 1715, 10, -2 }, { 805, 10, -2 }, { 14, 10, -1 }, { 28, 10, -2 }, { 615, 10, -2 }, { -23, 10, -2 }, { -1298, 10, -2 }, { 383, 10, -2 }, { -14, 10, -2 }, { -31, 10, -2 }, { 3, 10, -1 }, { 21, 10, -2 }, { 323, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1518555, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4146, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 83, 98, 66, 61, 131, 32, 89, 12, 137, 71, 90, 143, 31, 104, 49, 58, 59, 70, 19, 41, 16, 62, 39, 136, 134, 55, 97, 24, 120, 127, 45, 74, 145, 28, 51, 44, 63, 69, 87, 8, 106, 112, 3, 54, 33, 121, 114, 80, 122, 86, 57, 115, 82, 141, 102, 135, 30, 23, 60, 125, 81, 84, 9, 34, 20, 73, 35, 79, 56, 138, 113, 42, 124, 5, 94, 67, 52, 40, 107, 53, 144, 77, 76, 26, 22, 101, 111, 142, 118, 116, 129, 85, 140, 21, 126, 36, 119, 99, 29, 48, 108, 88, 14, 11, 6, 43, 50, 109, 25, 75, 65, 27, 68, 95, 18, 46, 38, 132, 13, 10, 72, 2, 93, 100, 37, 15, 128, 7, 117, 92, 139, 130, 91, 123, 4, 78, 103, 96, 110, 17, 105, 133, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "47", "1 -0.08", "10 0.27", "11 0.27", "12 0.3", "13 0.28", "14 0.28", "15 0.36", "16 0.54", "17 0.57", "18 0.44", "19 0.48", "2 -0.19", "20 0.09", "21 -0.14", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.56", "30 0.14", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.11", "36 0.19", "4 -0.57", "5 -0.57", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.66", "8 -0.66", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 142, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 3 acceptor", "1 37 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "5 1 22 31 34 35 rings", "6 20 23 24 25 26 27 rings", "6 21 28 29 32 33 36 rings", "6 3 6 10 11 13 14 rings" } } }, count { heavy-atom 37, 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 1 } }