PC-Compounds ::= { { id { id cid 52743826 }, 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 }, element { s, o, o, o, 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, 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, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 19, 23, 11, 15, 18, 25, 17, 27, 29, 28, 30, 27, 28, 14, 16, 17, 17, 19, 44, 12, 14, 33, 13, 34, 35, 15, 36, 37, 38, 39, 40, 41, 18, 42, 43, 20, 21, 24, 45, 22, 27, 23, 26, 28, 25, 46, 47, 48, 49, 50, 31, 51, 52, 32, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, double, 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, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 14, bottom 12, 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, 57, 58, 59, 60 }, conformers { { x { { 18753, 10, -4 }, { -43273, 10, -4 }, { -22678, 10, -4 }, { -7443, 10, -4 }, { 4346, 10, -4 }, { 57205, 10, -4 }, { 24978, 10, -4 }, { 44426, 10, -4 }, { -24296, 10, -4 }, { -2217, 10, -4 }, { -35673, 10, -4 }, { -42737, 10, -4 }, { -47977, 10, -4 }, { -34678, 10, -4 }, { -52005, 10, -4 }, { -28147, 10, -4 }, { -1088, 10, -3 }, { -32127, 10, -4 }, { 11668, 10, -4 }, { -43718, 10, -4 }, { 20876, 10, -4 }, { 33919, 10, -4 }, { 34184, 10, -4 }, { -41231, 10, -4 }, { -28297, 10, -4 }, { 45826, 10, -4 }, { 17328, 10, -4 }, { 45192, 10, -4 }, { -374, 10, -4 }, { 69016, 10, -4 }, { -10915, 10, -4 }, { 80953, 10, -4 }, { -25732, 10, -4 }, { -36095, 10, -4 }, { -51143, 10, -4 }, { -39898, 10, -4 }, { -56235, 10, -4 }, { -44169, 10, -4 }, { -32213, 10, -4 }, { -6226, 10, -3 }, { -51203, 10, -4 }, { -36584, 10, -4 }, { -2011, 10, -3 }, { -5961, 10, -4 }, { -5283, 10, -3 }, { -48014, 10, -4 }, { -21956, 10, -4 }, { 51386, 10, -4 }, { 5255, 10, -3 }, { 43129, 10, -4 }, { 7748, 10, -4 }, { -4682, 10, -4 }, { 7032, 10, -3 }, { 67981, 10, -4 }, { -6781, 10, -4 }, { -19292, 10, -4 }, { -14738, 10, -4 }, { 90176, 10, -4 }, { 79678, 10, -4 }, { 81966, 10, -4 } }, y { { -14281, 10, -4 }, { -22267, 10, -4 }, { 22327, 10, -4 }, { -17129, 10, -4 }, { 24914, 10, -4 }, { -1145, 10, -3 }, { 33608, 10, -4 }, { -30144, 10, -4 }, { -607, 10, -3 }, { 2194, 10, -4 }, { -26605, 10, -4 }, { -38943, 10, -4 }, { -45147, 10, -4 }, { -15346, 10, -4 }, { -32947, 10, -4 }, { 5215, 10, -4 }, { -7732, 10, -4 }, { 17267, 10, -4 }, { 1038, 10, -4 }, { 24632, 10, -4 }, { 10217, 10, -4 }, { 4596, 10, -4 }, { -8662, 10, -4 }, { 34876, 10, -4 }, { 3304, 10, -3 }, { 12147, 10, -4 }, { 23837, 10, -4 }, { -17755, 10, -4 }, { 37985, 10, -4 }, { -19525, 10, -4 }, { 36739, 10, -4 }, { -1063, 10, -3 }, { -29455, 10, -4 }, { -45543, 10, -4 }, { -36153, 10, -4 }, { -50495, 10, -4 }, { -5213, 10, -3 }, { -9955, 10, -4 }, { -19542, 10, -4 }, { -29889, 10, -4 }, { -34553, 10, -4 }, { 2156, 10, -4 }, { 7757, 10, -4 }, { 11391, 10, -4 }, { 22857, 10, -4 }, { 42629, 10, -4 }, { 38218, 10, -4 }, { 16195, 10, -4 }, { 5863, 10, -4 }, { 20454, 10, -4 }, { 44344, 10, -4 }, { 42553, 10, -4 }, { -24654, 10, -4 }, { -26951, 10, -4 }, { 31825, 10, -4 }, { 30596, 10, -4 }, { 46575, 10, -4 }, { -16487, 10, -4 }, { -5294, 10, -4 }, { -3025, 10, -4 } }, z { { 4906, 10, -4 }, { -13401, 10, -4 }, { 12416, 10, -4 }, { 16463, 10, -4 }, { -10006, 10, -4 }, { 2759, 10, -4 }, { -4656, 10, -4 }, { -138, 10, -3 }, { 4621, 10, -4 }, { 4603, 10, -4 }, { -1996, 10, -4 }, { 3351, 10, -4 }, { -9356, 10, -4 }, { 8112, 10, -4 }, { -17365, 10, -4 }, { -3958, 10, -4 }, { 9258, 10, -4 }, { 4061, 10, -4 }, { 2021, 10, -4 }, { 4849, 10, -4 }, { -2535, 10, -4 }, { -3673, 10, -4 }, { 56, 10, -4 }, { 14293, 10, -4 }, { 18605, 10, -4 }, { -8334, 10, -4 }, { -5676, 10, -4 }, { 338, 10, -4 }, { -13445, 10, -4 }, { 3279, 10, -4 }, { -24239, 10, -4 }, { 6027, 10, -4 }, { -5682, 10, -4 }, { 8997, 10, -4 }, { 9821, 10, -4 }, { -14489, 10, -4 }, { -7771, 10, -4 }, { 913, 10, -3 }, { 17936, 10, -4 }, { -15039, 10, -4 }, { -28152, 10, -4 }, { -10243, 10, -4 }, { -10929, 10, -4 }, { 254, 10, -3 }, { -681, 10, -4 }, { 17549, 10, -4 }, { 25651, 10, -4 }, { 183, 10, -4 }, { -14267, 10, -4 }, { -1492, 10, -3 }, { -1713, 10, -3 }, { -448, 10, -3 }, { -6312, 10, -4 }, { 11264, 10, -4 }, { -33108, 10, -4 }, { -2082, 10, -3 }, { -27108, 10, -4 }, { 648, 10, -3 }, { 15504, 10, -4 }, { -1786, 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 "0324CE9200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 632971, 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 { 45674, 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 { "10622 236 18337667615387263031", "10906281 52 18116175306947345490", "10940486 97 18338243678065574356", "11014199 57 18409451414002641941", "11513181 2 18269574839188900662", "12107698 1 18339924912753818814", "12403260 363 18337674225663405538", "12788726 201 18339075012215385347", "13540713 5 18264224632630424732", "13583140 156 16343408519531742960", "13911987 19 17253446002903500381", "14068700 675 18341046432121028175", "14347332 77 18341053007642189723", "15420108 30 17978791208386460017", "15968369 26 17113232990522049091", "17492 89 18266178511984569987", "17686467 74 18337664322207208786", "19141452 34 18267309729124040320", "20775438 99 17188948650802888087", "2132832 1 18338510958264808553", "21703447 108 18128249193538035192", "23559900 14 18045779254354958651", "23622692 118 18412259575221623990", "24771293 8 18409167723993827608", "25265897 201 17770253516493412887", "4073 2 18271527486342105978", "4616759 239 17987502720733356946", "5028188 123 18271253738733974942", "5080951 261 18196345084410217470", "57527585 103 17096663186734438265", "70251023 43 18193557989874259067", "7164475 11 18340208608660858937", "7471813 234 18268428112822134773" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61135, 10, -2 }, { 1448, 10, -2 }, { 618, 10, -2 }, { 15, 10, -1 }, { 2203, 10, -2 }, { 31, 10, -2 }, { -33, 10, -2 }, { -1379, 10, -2 }, { 69, 10, -2 }, { -924, 10, -2 }, { -16, 10, -1 }, { -168, 10, -2 }, { 106, 10, -2 }, { -372, 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 { 1267348, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3508, 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, 129, 56, 30, 46, 5, 81, 47, 137, 109, 4, 94, 75, 72, 97, 124, 101, 12, 41, 6, 117, 144, 126, 29, 99, 140, 125, 21, 80, 32, 111, 14, 131, 104, 3, 59, 106, 128, 79, 28, 127, 68, 130, 142, 65, 145, 86, 114, 51, 87, 98, 74, 23, 139, 39, 76, 67, 108, 90, 123, 52, 132, 69, 73, 92, 48, 121, 103, 143, 50, 82, 110, 100, 25, 7, 57, 89, 53, 113, 24, 70, 58, 138, 38, 122, 136, 83, 135, 60, 8, 13, 85, 96, 134, 88, 84, 44, 34, 120, 27, 10, 107, 26, 119, 43, 49, 91, 35, 105, 36, 77, 42, 63, 116, 20, 37, 61, 95, 33, 54, 62, 78, 17, 19, 102, 15, 45, 141, 31, 9, 115, 16, 64, 93, 40, 2, 112, 22, 11, 55, 118, 71, 133, 66, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 -0.49", "11 0.28", "14 0.3", "15 0.28", "16 0.48", "17 0.69", "18 -0.04", "19 0.1", "2 -0.56", "20 -0.15", "21 -0.09", "22 -0.18", "23 -0.05", "24 -0.15", "25 -0.01", "26 0.18", "27 0.81", "28 0.81", "29 0.28", "3 -0.28", "30 0.28", "4 -0.57", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "5 -0.43", "6 -0.43", "7 -0.57", "8 -0.57", "9 -0.66" } }, { 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 { 14, 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 { "9", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 acceptor", "1 8 acceptor", "5 1 19 21 22 23 rings", "5 2 11 12 13 15 rings", "5 3 18 20 24 25 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 14 } } }