PC-Compounds ::= { { id { id cid 70269937 }, 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 }, 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, 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, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 20, 27, 11, 13, 16, 21, 28, 21, 9, 41, 42, 16, 17, 47, 9, 10, 12, 29, 11, 30, 15, 33, 34, 31, 32, 35, 36, 37, 14, 16, 38, 18, 39, 40, 43, 44, 45, 19, 21, 46, 22, 23, 20, 48, 49, 50, 51, 24, 52, 25, 53, 26, 54, 26, 55, 56, 57, 58, 59, 60, 61, 62 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 10, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 8, bottom 11, below 30, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 14, bottom 16, below 38, parity any, type tetrahedral }, tetrahedral { center 17, above 7, top 19, bottom 21, below 46, parity clockwise, 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, 61, 62 }, conformers { { x { { 429, 10, -2 }, { -16644, 10, -4 }, { 7202, 10, -4 }, { 50977, 10, -4 }, { 32904, 10, -4 }, { -37306, 10, -4 }, { 15931, 10, -4 }, { -21432, 10, -4 }, { -23352, 10, -4 }, { -7116, 10, -4 }, { -14594, 10, -4 }, { -25298, 10, -4 }, { -8072, 10, -4 }, { -13887, 10, -4 }, { -2496, 10, -4 }, { 5681, 10, -4 }, { 29914, 10, -4 }, { -25084, 10, -4 }, { 35811, 10, -4 }, { 35872, 10, -4 }, { 37912, 10, -4 }, { -22262, 10, -4 }, { -3825, 10, -3 }, { -32608, 10, -4 }, { -48596, 10, -4 }, { -45775, 10, -4 }, { 28484, 10, -4 }, { 59183, 10, -4 }, { -28203, 10, -4 }, { -20833, 10, -4 }, { -1701, 10, -3 }, { -4048, 10, -4 }, { 74, 10, -4 }, { -6796, 10, -4 }, { -18478, 10, -4 }, { -2493, 10, -3 }, { -35482, 10, -4 }, { -7253, 10, -4 }, { -17607, 10, -4 }, { -6082, 10, -4 }, { -38293, 10, -4 }, { -43201, 10, -4 }, { -9715, 10, -4 }, { -1066, 10, -4 }, { 7103, 10, -4 }, { 30709, 10, -4 }, { 13608, 10, -4 }, { 29956, 10, -4 }, { 46056, 10, -4 }, { 42167, 10, -4 }, { 25848, 10, -4 }, { -12041, 10, -4 }, { -40578, 10, -4 }, { -30411, 10, -4 }, { -58847, 10, -4 }, { -5383, 10, -3 }, { 26362, 10, -4 }, { 19713, 10, -4 }, { 30549, 10, -4 }, { 69313, 10, -4 }, { 5543, 10, -3 }, { 59508, 10, -4 } }, y { { -21747, 10, -4 }, { -4436, 10, -4 }, { -2034, 10, -4 }, { 18454, 10, -4 }, { 27916, 10, -4 }, { -23182, 10, -4 }, { 8357, 10, -4 }, { -40607, 10, -4 }, { -27622, 10, -4 }, { -46433, 10, -4 }, { -15909, 10, -4 }, { -38802, 10, -4 }, { 6244, 10, -4 }, { 19407, 10, -4 }, { -49878, 10, -4 }, { 3683, 10, -4 }, { 7012, 10, -4 }, { 24547, 10, -4 }, { -5998, 10, -4 }, { -6179, 10, -4 }, { 18971, 10, -4 }, { 331, 10, -2 }, { 20741, 10, -4 }, { 37849, 10, -4 }, { 25488, 10, -4 }, { 34042, 10, -4 }, { -32334, 10, -4 }, { 29348, 10, -4 }, { -48201, 10, -4 }, { -29734, 10, -4 }, { -1328, 10, -3 }, { -18825, 10, -4 }, { -39572, 10, -4 }, { -55638, 10, -4 }, { -31987, 10, -4 }, { -48419, 10, -4 }, { -34935, 10, -4 }, { 6682, 10, -4 }, { 18131, 10, -4 }, { 27107, 10, -4 }, { -15097, 10, -4 }, { -3052, 10, -3 }, { -56383, 10, -4 }, { -40888, 10, -4 }, { -55128, 10, -4 }, { 6956, 10, -4 }, { 12942, 10, -4 }, { -14406, 10, -4 }, { -7255, 10, -4 }, { 1872, 10, -4 }, { -4807, 10, -4 }, { 36115, 10, -4 }, { 14071, 10, -4 }, { 44503, 10, -4 }, { 2252, 10, -3 }, { 37735, 10, -4 }, { -33538, 10, -4 }, { -28241, 10, -4 }, { -42226, 10, -4 }, { 27681, 10, -4 }, { 38781, 10, -4 }, { 29708, 10, -4 } }, z { { -19893, 10, -4 }, { 9639, 10, -4 }, { 2266, 10, -3 }, { 6016, 10, -4 }, { -4564, 10, -4 }, { 632, 10, -3 }, { 3802, 10, -4 }, { -2185, 10, -4 }, { 6196, 10, -4 }, { -1501, 10, -4 }, { 1493, 10, -4 }, { -16945, 10, -4 }, { 5851, 10, -4 }, { 1111, 10, -3 }, { 12586, 10, -4 }, { 11888, 10, -4 }, { 719, 10, -3 }, { 2381, 10, -4 }, { 1587, 10, -4 }, { -13702, 10, -4 }, { 2178, 10, -4 }, { -8271, 10, -4 }, { 4969, 10, -4 }, { -16333, 10, -4 }, { -3092, 10, -4 }, { -13744, 10, -4 }, { -17304, 10, -4 }, { 1667, 10, -4 }, { 1981, 10, -4 }, { 16655, 10, -4 }, { -8875, 10, -4 }, { 1917, 10, -4 }, { -6106, 10, -4 }, { -7473, 10, -4 }, { -22127, 10, -4 }, { -22185, 10, -4 }, { -17995, 10, -4 }, { -5096, 10, -4 }, { 21364, 10, -4 }, { 11688, 10, -4 }, { 12448, 10, -4 }, { 10225, 10, -4 }, { 1762, 10, -3 }, { 18651, 10, -4 }, { 12195, 10, -4 }, { 18129, 10, -4 }, { -4962, 10, -4 }, { 5494, 10, -4 }, { 5324, 10, -4 }, { -17617, 10, -4 }, { -17878, 10, -4 }, { -10401, 10, -4 }, { 13227, 10, -4 }, { -2463, 10, -3 }, { -108, 10, -3 }, { -20023, 10, -4 }, { -6656, 10, -4 }, { -22386, 10, -4 }, { -21481, 10, -4 }, { 5425, 10, -4 }, { 5746, 10, -4 }, { -9264, 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 "04303BF100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 52457, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50751, 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 { "10974685 15 18193296280685035478", "11045515 52 17830450944568934433", "11488393 25 17759249488216353937", "12553582 1 17905597058195467531", "12788726 201 18191288584699438299", "13773456 30 18343013355533574692", "15463212 79 18260819410674503257", "15775530 1 17840841260858866897", "21285901 2 18199755898043962151", "21344244 181 18130222645649011543", "23227448 37 18334573564008148021", "23559900 14 18200878366698690120", "26353 1 17905327682330851053", "3298306 158 18048883987666450343", "340366 18 18263373507840954828", "4280585 95 17761761167378396432", "6608658 132 17468775429761180948", "6669772 16 18269547239475880854", "7399639 24 17839733009046463744" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54664, 10, -2 }, { 1037, 10, -2 }, { 764, 10, -2 }, { 168, 10, -2 }, { 419, 10, -2 }, { 839, 10, -2 }, { 39, 10, -2 }, { -1186, 10, -2 }, { 384, 10, -2 }, { -217, 10, -2 }, { 115, 10, -2 }, { 37, 10, -2 }, { 56, 10, -2 }, { 295, 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 { 1068198, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3312, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 137, 49, 96, 72, 129, 74, 76, 112, 21, 30, 139, 51, 102, 121, 60, 84, 40, 53, 99, 54, 130, 69, 97, 123, 44, 66, 10, 50, 109, 67, 26, 85, 104, 134, 133, 125, 142, 73, 35, 78, 126, 79, 83, 107, 91, 63, 140, 98, 118, 20, 105, 77, 87, 103, 113, 19, 108, 31, 38, 106, 56, 122, 75, 93, 61, 120, 27, 110, 9, 16, 45, 81, 8, 5, 92, 23, 22, 141, 29, 80, 132, 138, 37, 36, 127, 114, 70, 62, 68, 41, 65, 4, 46, 115, 131, 89, 34, 48, 136, 116, 25, 28, 82, 119, 100, 17, 90, 117, 7, 135, 39, 52, 128, 47, 11, 94, 101, 43, 13, 15, 124, 64, 71, 111, 59, 58, 86, 88, 95, 18, 55, 14, 32, 12, 24, 42, 2, 6, 33, 57, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.46", "11 0.28", "13 0.34", "14 0.14", "16 0.57", "17 0.36", "18 -0.14", "2 -0.56", "20 0.23", "21 0.66", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.23", "28 0.28", "3 -0.57", "4 -0.43", "41 0.36", "42 0.36", "47 0.37", "5 -0.57", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.99", "7 -0.73", "9 0.27" } }, { 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 { 15, 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 12 hydrophobe", "1 15 hydrophobe", "1 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 donor", "6 18 22 23 24 25 26 rings" } } }, count { heavy-atom 28, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }