PC-Compounds ::= { { id { id cid 70384031 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 5, 7, 16, 41, 13, 16, 6, 16, 26, 10, 11, 9, 12, 9, 13, 14, 27, 18, 28, 19, 29, 17, 30, 15, 17, 31, 21, 22, 32, 20, 33, 20, 34, 35, 23, 36, 24, 37, 25, 38, 25, 39, 40 }, order { single, single, single, single, double, double, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 16, below 26, 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 }, conformers { { x { { -1941, 10, -3 }, { -3459, 10, -3 }, { 2971, 10, -3 }, { -36613, 10, -4 }, { -22493, 10, -4 }, { -2821, 10, -3 }, { -6386, 10, -4 }, { 16741, 10, -4 }, { 3396, 10, -4 }, { -25975, 10, -4 }, { -35719, 10, -4 }, { -2825, 10, -4 }, { 2722, 10, -3 }, { 20303, 10, -4 }, { 34358, 10, -4 }, { -31955, 10, -4 }, { 10519, 10, -4 }, { -31248, 10, -4 }, { -40993, 10, -4 }, { -38757, 10, -4 }, { 44053, 10, -4 }, { 31519, 10, -4 }, { 5091, 10, -3 }, { 38373, 10, -4 }, { 48069, 10, -4 }, { -1341, 10, -3 }, { 672, 10, -4 }, { -20136, 10, -4 }, { -37709, 10, -4 }, { -10403, 10, -4 }, { 30672, 10, -4 }, { 13291, 10, -4 }, { -29507, 10, -4 }, { -46864, 10, -4 }, { -42868, 10, -4 }, { 46456, 10, -4 }, { 24053, 10, -4 }, { 5846, 10, -3 }, { 36165, 10, -4 }, { 53406, 10, -4 }, { -40606, 10, -4 } }, y { { 143, 10, -2 }, { 183, 10, -3 }, { 623, 10, -4 }, { 2177, 10, -3 }, { 4491, 10, -4 }, { -7769, 10, -4 }, { 18103, 10, -4 }, { 12567, 10, -4 }, { 8666, 10, -4 }, { -20417, 10, -4 }, { -6428, 10, -4 }, { 31439, 10, -4 }, { 2458, 10, -4 }, { 25905, 10, -4 }, { -5055, 10, -4 }, { 10456, 10, -4 }, { 3534, 10, -3 }, { -31725, 10, -4 }, { -17734, 10, -4 }, { -30382, 10, -4 }, { -14375, 10, -4 }, { -2928, 10, -4 }, { -2157, 10, -3 }, { -10122, 10, -4 }, { -19443, 10, -4 }, { 1739, 10, -4 }, { -1725, 10, -4 }, { -21603, 10, -4 }, { 3318, 10, -4 }, { 38832, 10, -4 }, { 29047, 10, -4 }, { 45724, 10, -4 }, { -41573, 10, -4 }, { -1669, 10, -3 }, { -39185, 10, -4 }, { -16219, 10, -4 }, { 4222, 10, -4 }, { -28828, 10, -4 }, { -8471, 10, -4 }, { -25044, 10, -4 }, { 5769, 10, -4 } }, z { { -345, 10, -3 }, { 26863, 10, -4 }, { -24179, 10, -4 }, { 16291, 10, -4 }, { 6444, 10, -4 }, { -316, 10, -4 }, { -455, 10, -3 }, { -8813, 10, -4 }, { -7681, 10, -4 }, { 5123, 10, -4 }, { -11993, 10, -4 }, { -255, 10, -3 }, { -1217, 10, -3 }, { -6811, 10, -4 }, { -197, 10, -3 }, { 16703, 10, -4 }, { -368, 10, -3 }, { -1114, 10, -4 }, { -18232, 10, -4 }, { -12793, 10, -4 }, { -5672, 10, -4 }, { 11519, 10, -4 }, { 4117, 10, -4 }, { 21308, 10, -4 }, { 17607, 10, -4 }, { 12002, 10, -4 }, { -9359, 10, -4 }, { 14211, 10, -4 }, { -16365, 10, -4 }, { -103, 10, -4 }, { -7671, 10, -4 }, { -2119, 10, -4 }, { 312, 10, -3 }, { -2731, 10, -3 }, { -17647, 10, -4 }, { -16109, 10, -4 }, { 1484, 10, -3 }, { 1239, 10, -4 }, { 31813, 10, -4 }, { 25229, 10, -4 }, { 33535, 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 "0431F99F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 847824, 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 { 40663, 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 { "10928967 22 18334301950492464570", "11370993 144 17130422394348550366", "11552529 35 17988916773758505802", "12363563 72 18409725179565862574", "12553582 1 18335432235481021966", "12596599 1 18272660046977638483", "12633257 1 18339935839340056469", "12788726 201 18046368365450240252", "13004483 165 17987801964042420335", "14114206 34 17313099696888001120", "14178342 30 18059862722801533791", "14787075 74 18115031913554537724", "14844126 61 17973433318025185240", "15099037 8 18270686505695683221", "15163728 17 10303524095940295784", "15537594 2 18042426697689161190", "17974551 9 16053537585878900878", "19032999 76 18263901320624930962", "20621476 51 18411973646295327246", "20626108 58 18342171210930201470", "21033648 29 16559037069022613230", "21315764 21 16878211035005771999", "21703447 108 17913483825221304265", "22907989 373 11819548316319646379", "235170 7 14635165558907842610", "23559900 14 18266163106005223845", "23598288 3 18042692693245404796", "312425 83 16660913491235876015", "339767 52 18263909064366718774", "3459 110 15554153861266076335", "345986 75 17699581530682561283", "4017518 198 16894240527771094990", "46194498 28 14346664694416689366", "463206 1 18187639202264182683", "56633871 153 18268435637589526363", "602551 16 18270116804222497194" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49101, 10, -2 }, { 1035, 10, -2 }, { 397, 10, -2 }, { 203, 10, -2 }, { 393, 10, -2 }, { 119, 10, -2 }, { 7, 10, -1 }, { -946, 10, -2 }, { 154, 10, -2 }, { -102, 10, -2 }, { -38, 10, -2 }, { -44, 10, -2 }, { -26, 10, -2 }, { -31, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 107178, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2645, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 119, 15, 100, 157, 56, 30, 84, 91, 23, 123, 18, 127, 81, 129, 178, 60, 80, 25, 107, 124, 128, 118, 41, 79, 53, 165, 29, 144, 46, 77, 132, 105, 73, 130, 126, 22, 102, 169, 45, 2, 20, 83, 121, 55, 16, 95, 86, 67, 113, 87, 109, 148, 62, 24, 43, 17, 114, 125, 48, 21, 31, 163, 90, 134, 66, 116, 28, 99, 71, 82, 104, 174, 155, 44, 76, 166, 49, 103, 136, 7, 181, 149, 161, 34, 173, 168, 35, 139, 74, 58, 40, 112, 170, 158, 4, 12, 5, 94, 138, 108, 10, 160, 171, 65, 154, 52, 89, 13, 98, 54, 151, 137, 106, 167, 69, 146, 51, 97, 93, 14, 92, 135, 42, 19, 115, 33, 179, 85, 150, 172, 176, 8, 117, 75, 68, 120, 63, 96, 88, 122, 36, 61, 9, 26, 70, 50, 27, 101, 111, 32, 180, 141, 72, 147, 145, 3, 133, 143, 156, 6, 177, 152, 47, 110, 164, 131, 11, 57, 162, 175, 64, 37, 159, 140, 59, 142, 78, 38, 153, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.4", "14 -0.15", "15 0.09", "16 0.66", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "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", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.5", "5 0.48", "6 -0.14", "7 0.08", "8 0.09", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 4 16 anion", "6 15 21 22 23 24 25 rings", "6 6 10 11 18 19 20 rings", "6 7 8 9 12 14 17 rings" } } }, count { heavy-atom 25, 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 1 } } }