PC-Compounds ::= { { id { id cid 652363 }, 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 }, element { s, o, o, n, n, n, 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, 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, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 17, 17, 18, 19, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 21, 28, 16, 20, 13, 14, 16, 15, 18, 15, 20, 8, 18, 22, 9, 45, 19, 11, 12, 15, 32, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 17, 21, 41, 42, 19, 20, 24, 23, 43, 44, 25, 26, 27, 46, 29, 47, 30, 48, 28, 49, 50, 31, 51, 31, 52, 53 }, order { single, single, double, double, single, single, single, single, double, double, 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, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { -70226, 10, -4 }, { -40024, 10, -4 }, { 49682, 10, -4 }, { -24777, 10, -4 }, { 18844, 10, -4 }, { 26818, 10, -4 }, { 36163, 10, -4 }, { 50166, 10, -4 }, { 53256, 10, -4 }, { 3252, 10, -4 }, { -2486, 10, -4 }, { -5037, 10, -4 }, { -17315, 10, -4 }, { -19824, 10, -4 }, { 17454, 10, -4 }, { -3586, 10, -3 }, { -42984, 10, -4 }, { 30637, 10, -4 }, { 42051, 10, -4 }, { 39877, 10, -4 }, { -54252, 10, -4 }, { 29836, 10, -4 }, { 23974, 10, -4 }, { -53546, 10, -4 }, { 31657, 10, -4 }, { 10886, 10, -4 }, { -66479, 10, -4 }, { -76457, 10, -4 }, { 26199, 10, -4 }, { 5429, 10, -4 }, { 13086, 10, -4 }, { 3039, 10, -4 }, { 3028, 10, -4 }, { -135, 10, -3 }, { -1313, 10, -4 }, { -4079, 10, -4 }, { -21318, 10, -4 }, { -18733, 10, -4 }, { -21272, 10, -4 }, { -25482, 10, -4 }, { -46548, 10, -4 }, { -36039, 10, -4 }, { 22024, 10, -4 }, { 36984, 10, -4 }, { 54023, 10, -4 }, { -44313, 10, -4 }, { 41888, 10, -4 }, { 4809, 10, -4 }, { -68366, 10, -4 }, { -87107, 10, -4 }, { 32162, 10, -4 }, { -4782, 10, -4 }, { 8837, 10, -4 } }, y { { 4643, 10, -4 }, { 3566, 10, -4 }, { 3407, 10, -3 }, { 18492, 10, -4 }, { 8226, 10, -4 }, { 30482, 10, -4 }, { -8068, 10, -4 }, { -6486, 10, -4 }, { 6762, 10, -4 }, { 2555, 10, -3 }, { 17125, 10, -4 }, { 23798, 10, -4 }, { 20075, 10, -4 }, { 26614, 10, -4 }, { 21516, 10, -4 }, { 10042, 10, -4 }, { 8938, 10, -4 }, { 3718, 10, -4 }, { 12738, 10, -4 }, { 26813, 10, -4 }, { -756, 10, -4 }, { -18937, 10, -4 }, { -28484, 10, -4 }, { -13998, 10, -4 }, { -39055, 10, -4 }, { -26719, 10, -4 }, { -19952, 10, -4 }, { -10933, 10, -4 }, { -47945, 10, -4 }, { -3561, 10, -3 }, { -46223, 10, -4 }, { 36128, 10, -4 }, { 19081, 10, -4 }, { 6412, 10, -4 }, { 30482, 10, -4 }, { 13576, 10, -4 }, { 13518, 10, -4 }, { 30412, 10, -4 }, { 37127, 10, -4 }, { 24895, 10, -4 }, { 18843, 10, -4 }, { 5145, 10, -4 }, { -15178, 10, -4 }, { -24188, 10, -4 }, { -12342, 10, -4 }, { -19315, 10, -4 }, { -40487, 10, -4 }, { -18503, 10, -4 }, { -30327, 10, -4 }, { -12746, 10, -4 }, { -56205, 10, -4 }, { -34269, 10, -4 }, { -53145, 10, -4 } }, z { { 9229, 10, -4 }, { -14554, 10, -4 }, { -1831, 10, -4 }, { -5362, 10, -4 }, { 1972, 10, -4 }, { -3309, 10, -4 }, { 815, 10, -3 }, { 7638, 10, -4 }, { 5045, 10, -4 }, { -4341, 10, -4 }, { -15767, 10, -4 }, { 8412, 10, -4 }, { -17862, 10, -4 }, { 5821, 10, -4 }, { -1832, 10, -4 }, { -4914, 10, -4 }, { 8328, 10, -4 }, { 4304, 10, -4 }, { 2708, 10, -4 }, { -1023, 10, -4 }, { 6722, 10, -4 }, { 15072, 10, -4 }, { 5123, 10, -4 }, { 3368, 10, -4 }, { 339, 10, -4 }, { 738, 10, -4 }, { 2822, 10, -4 }, { 5795, 10, -4 }, { -892, 10, -3 }, { -8522, 10, -4 }, { -1335, 10, -3 }, { -7282, 10, -4 }, { -25042, 10, -4 }, { -1366, 10, -3 }, { 16268, 10, -4 }, { 12298, 10, -4 }, { -25658, 10, -4 }, { -21234, 10, -4 }, { 3062, 10, -4 }, { 1499, 10, -3 }, { 11353, 10, -4 }, { 15907, 10, -4 }, { 21803, 10, -4 }, { 21544, 10, -4 }, { 239, 10, -4 }, { 1445, 10, -4 }, { 3706, 10, -4 }, { 4431, 10, -4 }, { 389, 10, -4 }, { 6121, 10, -4 }, { -12685, 10, -4 }, { -11971, 10, -4 }, { -20561, 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 "0009F44B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 774547, 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 { 50875, 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 { "10258939 38 17676476268323852373", "11014199 57 17837213675671749010", "11421498 54 17989211412889341096", "12623949 98 18335426729253814525", "13402501 40 18186519925745036571", "1361 2 18337393837197259739", "13692114 37 18198903794397775888", "14028597 1 17775016695333223977", "15927050 60 17618788401907216988", "17492 89 18267303123332307953", "19301679 30 18259992578927791801", "1979834 28 18341886368557044234", "20028762 73 18342460373898657870", "21197605 99 18262804089424524075", "21344244 181 18271544065163055004", "23572383 38 18113623408904603779", "3737641 26 18270962323788969551", "373842 8 18336833112560007451", "3886686 26 17550398341147560865", "4435113 14 18114755910244882579", "50080093 196 18267007518531677519", "5309563 4 18334293132760932404", "86090 222 18410302406022477290" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60019, 10, -2 }, { 1535, 10, -2 }, { 607, 10, -2 }, { 125, 10, -2 }, { 2768, 10, -2 }, { 605, 10, -2 }, { -31, 10, -2 }, { 259, 10, -2 }, { 495, 10, -2 }, { -811, 10, -2 }, { -186, 10, -2 }, { 24, 10, -2 }, { 1, 10, -1 }, { 56, 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 { 1299232, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3293, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 124, 163, 71, 77, 168, 10, 148, 157, 39, 95, 92, 72, 62, 80, 158, 151, 66, 67, 126, 139, 170, 133, 88, 37, 73, 79, 101, 6, 127, 109, 36, 146, 165, 55, 119, 154, 125, 104, 97, 14, 120, 102, 159, 143, 33, 56, 122, 173, 171, 161, 114, 87, 110, 94, 144, 34, 15, 175, 135, 30, 57, 172, 31, 9, 111, 41, 147, 106, 131, 53, 58, 69, 43, 5, 52, 76, 89, 44, 18, 38, 93, 123, 166, 115, 153, 16, 4, 70, 64, 98, 54, 28, 22, 103, 74, 134, 42, 149, 60, 96, 164, 129, 2, 13, 136, 24, 117, 105, 17, 47, 91, 150, 130, 21, 8, 27, 152, 112, 85, 29, 40, 137, 51, 11, 48, 68, 61, 169, 138, 7, 46, 174, 156, 26, 140, 84, 78, 12, 113, 75, 100, 32, 45, 142, 83, 3, 128, 155, 19, 25, 23, 63, 108, 121, 99, 141, 162, 49, 81, 35, 82, 118, 107, 145, 65, 132, 59, 90, 86, 20, 160, 50, 167, 116, 176 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 0.06", "13 0.3", "14 0.3", "15 0.6", "16 0.57", "17 0.24", "18 0.5", "19 0.45", "2 -0.57", "20 0.78", "21 -0.14", "22 0.51", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.11", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.66", "45 0.36", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.66", "7 -0.43", "8 -0.3", "9 -0.5" } }, { 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 { 72, 10, -1 } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "1 9 acceptor", "3 5 7 18 cation", "5 1 21 24 27 28 rings", "5 7 8 9 18 19 rings", "6 23 25 26 29 30 31 rings", "6 4 10 11 12 13 14 rings", "6 5 6 15 18 19 20 rings" } } }, count { heavy-atom 31, 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 4 } } }