PC-Compounds ::= { { id { id cid 51545749 }, 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 }, element { s, o, o, o, o, 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, 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, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 17, 23, 8, 12, 18, 31, 11, 25, 32, 9, 11, 36, 17, 24, 11, 14, 33, 10, 34, 35, 15, 16, 19, 20, 17, 21, 22, 37, 38, 39, 18, 40, 26, 41, 25, 21, 42, 22, 43, 44, 45, 24, 27, 28, 26, 46, 29, 47, 30, 48, 30, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 14, bottom 11, below 33, 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, 52, 53, 54, 55, 56 }, conformers { { x { { 24986, 10, -4 }, { -36801, 10, -4 }, { 11126, 10, -4 }, { -46499, 10, -4 }, { 15184, 10, -4 }, { -39299, 10, -4 }, { 26159, 10, -4 }, { -45309, 10, -4 }, { -37281, 10, -4 }, { -23336, 10, -4 }, { -43788, 10, -4 }, { -23367, 10, -4 }, { 3932, 10, -4 }, { -59604, 10, -4 }, { -12415, 10, -4 }, { -21299, 10, -4 }, { 18045, 10, -4 }, { 542, 10, -4 }, { -16555, 10, -4 }, { -16531, 10, -4 }, { -2906, 10, -4 }, { -2881, 10, -4 }, { 40347, 10, -4 }, { 38988, 10, -4 }, { 2578, 10, -4 }, { -8343, 10, -4 }, { 52708, 10, -4 }, { 50422, 10, -4 }, { 63864, 10, -4 }, { 62759, 10, -4 }, { 8178, 10, -4 }, { 16395, 10, -4 }, { -42868, 10, -4 }, { -44733, 10, -4 }, { -39174, 10, -4 }, { -37168, 10, -4 }, { -66645, 10, -4 }, { -60592, 10, -4 }, { -62535, 10, -4 }, { -14604, 10, -4 }, { -29718, 10, -4 }, { -21834, 10, -4 }, { -2163, 10, -3 }, { 1834, 10, -4 }, { 2241, 10, -4 }, { -752, 10, -3 }, { 53644, 10, -4 }, { 49671, 10, -4 }, { 73526, 10, -4 }, { 71546, 10, -4 }, { 2965, 10, -4 }, { 278, 10, -3 }, { 17755, 10, -4 }, { 11805, 10, -4 }, { 12582, 10, -4 }, { 27088, 10, -4 } }, y { { 4039, 10, -4 }, { 25291, 10, -4 }, { -16695, 10, -4 }, { -1729, 10, -4 }, { -32078, 10, -4 }, { -4291, 10, -4 }, { 18708, 10, -4 }, { 17817, 10, -4 }, { -18587, 10, -4 }, { -22161, 10, -4 }, { 2997, 10, -4 }, { 22582, 10, -4 }, { 17022, 10, -4 }, { 22463, 10, -4 }, { -17748, 10, -4 }, { -29887, 10, -4 }, { 1414, 10, -3 }, { -21064, 10, -4 }, { 18113, 10, -4 }, { 24272, 10, -4 }, { 15332, 10, -4 }, { 2149, 10, -3 }, { 5727, 10, -4 }, { 13968, 10, -4 }, { -28791, 10, -4 }, { -33202, 10, -4 }, { 16, 10, -3 }, { 16718, 10, -4 }, { 304, 10, -3 }, { 11209, 10, -4 }, { -8849, 10, -4 }, { -40005, 10, -4 }, { 19899, 10, -4 }, { -23, 10, -1 }, { -22539, 10, -4 }, { 482, 10, -4 }, { 1684, 10, -3 }, { 33127, 10, -4 }, { 21201, 10, -4 }, { -11851, 10, -4 }, { -33378, 10, -4 }, { 16819, 10, -4 }, { 27896, 10, -4 }, { 12135, 10, -4 }, { 22981, 10, -4 }, { -39221, 10, -4 }, { -623, 10, -3 }, { 23086, 10, -4 }, { -117, 10, -3 }, { 13337, 10, -4 }, { 411, 10, -4 }, { -14702, 10, -4 }, { -5979, 10, -4 }, { -49868, 10, -4 }, { -34731, 10, -4 }, { -41666, 10, -4 } }, z { { -14954, 10, -4 }, { -5904, 10, -4 }, { 16581, 10, -4 }, { -11523, 10, -4 }, { -6213, 10, -4 }, { 10403, 10, -4 }, { 6228, 10, -4 }, { 2627, 10, -4 }, { 9952, 10, -4 }, { 5687, 10, -4 }, { -505, 10, -4 }, { -5205, 10, -4 }, { -3768, 10, -4 }, { 339, 10, -4 }, { 13159, 10, -4 }, { -5747, 10, -4 }, { -3023, 10, -4 }, { 9199, 10, -4 }, { -16528, 10, -4 }, { 6836, 10, -4 }, { -15808, 10, -4 }, { 7554, 10, -4 }, { -7304, 10, -4 }, { 3909, 10, -4 }, { -2233, 10, -4 }, { -9707, 10, -4 }, { -10962, 10, -4 }, { 1172, 10, -3 }, { -306, 10, -3 }, { 8137, 10, -4 }, { 28121, 10, -4 }, { -18009, 10, -4 }, { 13109, 10, -4 }, { 3235, 10, -4 }, { 19996, 10, -4 }, { 19111, 10, -4 }, { 6552, 10, -4 }, { 2634, 10, -4 }, { -10145, 10, -4 }, { 21997, 10, -4 }, { -11668, 10, -4 }, { -25937, 10, -4 }, { 15715, 10, -4 }, { -25037, 10, -4 }, { 17025, 10, -4 }, { -18691, 10, -4 }, { -19689, 10, -4 }, { 20489, 10, -4 }, { -5715, 10, -4 }, { 14164, 10, -4 }, { 25609, 10, -4 }, { 35645, 10, -4 }, { 32587, 10, -4 }, { -16735, 10, -4 }, { -26819, 10, -4 }, { -19686, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0312869500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1033208, 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 { 50826, 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 { "10675989 125 17252289918046194645", "11014199 57 17473544028685863670", "11112241 14 17846210085715857137", "11200772 71 17900564542520897244", "11488393 25 18122915230914781090", "11513181 2 18272367521594077095", "11524674 6 18272365369255772501", "12422481 6 18261664896788760954", "12597179 24 18410856521053682022", "12788726 201 18045230581337091772", "13402501 40 18412268349823608756", "13642711 20 17489289919678629410", "144659 39 18042389266727358224", "14840074 17 17822009787707449117", "15297060 5 18272090483175469763", "15664445 248 16824164227599597660", "15927050 60 18343015554678214895", "17492 54 18188190062654201215", "17980427 23 13768211523753212732", "21796203 349 16754697108589358163", "23559900 14 18411699932678390048", "238918 7 18341621438084715934", "24893992 56 17678741362031990747", "3027735 51 18335138726375681098", "3052486 1 18113622330424440700", "3298306 158 18411139104084547164", "3383291 50 18336826519800733643", "338550 245 18114185246292332788", "4093350 32 17345762859039663837", "4340502 62 18337393738376679493", "469060 322 16805316725577569350", "5080951 261 18046030953193850408", "5265222 85 18265065798291997388", "59755656 215 18336551512453543620", "59755656 520 18336257981851916260", "6287921 2 17911788090528081283" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62896, 10, -2 }, { 116, 10, -1 }, { 449, 10, -2 }, { 173, 10, -2 }, { 801, 10, -2 }, { 385, 10, -2 }, { -41, 10, -2 }, { -736, 10, -2 }, { -43, 10, -2 }, { -253, 10, -2 }, { 105, 10, -2 }, { 54, 10, -2 }, { 58, 10, -2 }, { 131, 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 { 1355394, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3485, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 73, 84, 50, 74, 30, 87, 101, 96, 104, 15, 98, 94, 9, 46, 6, 65, 54, 76, 24, 88, 41, 70, 13, 42, 106, 82, 112, 38, 44, 5, 17, 63, 11, 19, 29, 4, 75, 37, 2, 68, 33, 89, 102, 59, 80, 61, 3, 16, 64, 113, 53, 39, 111, 93, 8, 90, 71, 105, 12, 97, 67, 43, 78, 99, 107, 36, 20, 55, 57, 86, 51, 52, 31, 49, 62, 26, 32, 48, 45, 81, 91, 95, 27, 100, 108, 83, 92, 22, 25, 34, 103, 35, 56, 109, 10, 79, 21, 47, 7, 18, 14, 77, 110, 23, 40, 85, 72, 60, 28, 69, 58, 66 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.08", "10 -0.14", "11 0.57", "12 0.08", "13 0.05", "15 -0.15", "16 -0.15", "17 0.33", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.04", "24 0.23", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "32 0.28", "36 0.37", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "6 -0.73", "7 -0.57", "8 0.34", "9 0.44" } }, { 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 { 9, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 1 7 17 23 24 rings", "6 10 15 16 18 25 26 rings", "6 12 13 19 20 21 22 rings", "6 23 24 27 28 29 30 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }