PC-Compounds ::= { { id { id cid 17758987 }, 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, 63, 64, 65, 66 }, element { o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 36, 36, 38, 38, 38, 39, 39, 39 }, aid2 { 13, 16, 27, 38, 37, 39, 8, 12, 40, 14, 16, 41, 10, 15, 9, 11, 10, 13, 16, 19, 20, 17, 21, 18, 15, 22, 23, 26, 28, 29, 30, 24, 42, 25, 43, 31, 44, 33, 45, 34, 46, 27, 47, 27, 48, 32, 49, 52, 53, 54, 35, 50, 36, 51, 32, 55, 56, 34, 57, 58, 37, 59, 37, 60, 61, 62, 63, 64, 65, 66 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 5, lbottom 11, right 9, rtop 10, rbottom 13, parity same, type planar } }, 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, 63, 64, 65, 66 }, conformers { { x { { -19295, 10, -4 }, { 1111, 10, -3 }, { -62444, 10, -4 }, { -15907, 10, -4 }, { 17, 10, -3 }, { 31046, 10, -4 }, { 17436, 10, -4 }, { -7622, 10, -4 }, { -3323, 10, -4 }, { 11017, 10, -4 }, { -22059, 10, -4 }, { 10606, 10, -4 }, { -12653, 10, -4 }, { 37978, 10, -4 }, { 3107, 10, -3 }, { 17662, 10, -4 }, { 21239, 10, -4 }, { -135, 10, -2 }, { -30222, 10, -4 }, { -27467, 10, -4 }, { 10319, 10, -4 }, { 51556, 10, -4 }, { 38001, 10, -4 }, { -43793, 10, -4 }, { -41038, 10, -4 }, { 31583, 10, -4 }, { -49201, 10, -4 }, { 21797, 10, -4 }, { -16627, 10, -4 }, { -11176, 10, -4 }, { 20664, 10, -4 }, { 31296, 10, -4 }, { 58349, 10, -4 }, { 51582, 10, -4 }, { -17427, 10, -4 }, { -11978, 10, -4 }, { -15103, 10, -4 }, { -70211, 10, -4 }, { -13435, 10, -4 }, { -3557, 10, -4 }, { 36087, 10, -4 }, { -26138, 10, -4 }, { -21298, 10, -4 }, { 2201, 10, -4 }, { 56896, 10, -4 }, { 32858, 10, -4 }, { -49557, 10, -4 }, { -45198, 10, -4 }, { 39938, 10, -4 }, { -18428, 10, -4 }, { -8906, 10, -4 }, { 13886, 10, -4 }, { 20665, 10, -4 }, { 31374, 10, -4 }, { 20445, 10, -4 }, { 3935, 10, -3 }, { 6891, 10, -3 }, { 5688, 10, -3 }, { -1986, 10, -3 }, { -10098, 10, -4 }, { -70491, 10, -4 }, { -66837, 10, -4 }, { -80491, 10, -4 }, { -14488, 10, -4 }, { -20878, 10, -4 }, { -3184, 10, -4 } }, y { { 3981, 10, -4 }, { 2083, 10, -4 }, { -25102, 10, -4 }, { 62318, 10, -4 }, { -21377, 10, -4 }, { 712, 10, -3 }, { 4443, 10, -4 }, { -12093, 10, -4 }, { -817, 10, -4 }, { 263, 10, -3 }, { -15519, 10, -4 }, { -28998, 10, -4 }, { 8231, 10, -4 }, { 9072, 10, -4 }, { 7706, 10, -4 }, { 3903, 10, -4 }, { -33085, 10, -4 }, { 22474, 10, -4 }, { -10999, 10, -4 }, { -23262, 10, -4 }, { -32522, 10, -4 }, { 12321, 10, -4 }, { 9655, 10, -4 }, { -14219, 10, -4 }, { -26482, 10, -4 }, { -40696, 10, -4 }, { -21961, 10, -4 }, { -2946, 10, -3 }, { 32249, 10, -4 }, { 26089, 10, -4 }, { -40132, 10, -4 }, { -4422, 10, -3 }, { 14236, 10, -4 }, { 12907, 10, -4 }, { 45639, 10, -4 }, { 39479, 10, -4 }, { 49254, 10, -4 }, { -20154, 10, -4 }, { 6531, 10, -3 }, { -24875, 10, -4 }, { 8116, 10, -4 }, { -4954, 10, -4 }, { -26841, 10, -4 }, { -29522, 10, -4 }, { 13373, 10, -4 }, { 8641, 10, -4 }, { -1038, 10, -3 }, { -32504, 10, -4 }, { -43971, 10, -4 }, { 29616, 10, -4 }, { 18694, 10, -4 }, { -34639, 10, -4 }, { -18656, 10, -4 }, { -32258, 10, -4 }, { -42874, 10, -4 }, { -50145, 10, -4 }, { 16763, 10, -4 }, { 14397, 10, -4 }, { 53212, 10, -4 }, { 41585, 10, -4 }, { -9204, 10, -4 }, { -24305, 10, -4 }, { -23599, 10, -4 }, { 76143, 10, -4 }, { 6064, 10, -3 }, { 62758, 10, -4 } }, z { { 20688, 10, -4 }, { 27776, 10, -4 }, { -2611, 10, -4 }, { -4149, 10, -4 }, { -8604, 10, -4 }, { 1733, 10, -3 }, { -7066, 10, -4 }, { -2201, 10, -4 }, { 3926, 10, -4 }, { 4059, 10, -4 }, { -2309, 10, -4 }, { -3325, 10, -4 }, { 11295, 10, -4 }, { 5348, 10, -4 }, { -6703, 10, -4 }, { 17613, 10, -4 }, { -11374, 10, -4 }, { 7232, 10, -4 }, { -12677, 10, -4 }, { 7956, 10, -4 }, { 10169, 10, -4 }, { 5566, 10, -4 }, { -18693, 10, -4 }, { -1278, 10, -3 }, { 7855, 10, -4 }, { -5931, 10, -4 }, { -2513, 10, -4 }, { -25858, 10, -4 }, { 16679, 10, -4 }, { -6038, 10, -4 }, { 15612, 10, -4 }, { 7562, 10, -4 }, { -6452, 10, -4 }, { -1857, 10, -3 }, { 12856, 10, -4 }, { -9862, 10, -4 }, { -415, 10, -4 }, { -13509, 10, -4 }, { -17879, 10, -4 }, { -17382, 10, -4 }, { 26091, 10, -4 }, { -20742, 10, -4 }, { 16151, 10, -4 }, { 16721, 10, -4 }, { 1497, 10, -3 }, { -2822, 10, -3 }, { -21128, 10, -4 }, { 15886, 10, -4 }, { -12062, 10, -4 }, { 27068, 10, -4 }, { -13667, 10, -4 }, { -31376, 10, -4 }, { -27218, 10, -4 }, { -30381, 10, -4 }, { 26119, 10, -4 }, { 11802, 10, -4 }, { -638, 10, -3 }, { -27934, 10, -4 }, { 20259, 10, -4 }, { -20335, 10, -4 }, { -13606, 10, -4 }, { -23067, 10, -4 }, { -11979, 10, -4 }, { -19066, 10, -4 }, { -24418, 10, -4 }, { -20772, 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 "010EFB0B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1640441, 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 { 66006, 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 { "10190108 129 18198087908950495435", "10190206 1 18336845160069094156", "102385 1 18194964041580674686", "10675989 125 18339082721407017548", "11421498 54 18409443712989214811", "11578080 2 18114739330922157015", "12058002 1 17460059385916727350", "12788726 201 18334286591451517736", "133893 2 18261952926023078666", "13617811 41 18339079418798518076", "13911987 19 18045236074209600886", "140371 6 18268439112787534387", "14725015 67 18270394010112641576", "14955137 171 18051700129034518571", "15198563 99 18410860979478701645", "15219462 58 17983824892719221008", "15439362 3 17762613998356780260", "15664445 248 18339082721512317525", "20600515 1 17910656989247057896", "22311459 1 18265894851597700831", "23558518 356 18192426360069515219", "266924 87 18411419492592871782", "283562 15 18411425033269644592", "3178227 256 18050297156877903555", "3388396 114 18338248132025730054", "340366 18 17689720757773839752", "4066623 53 18123725601549766189", "469060 322 18339095885576719185", "57527306 92 17970052551724277276" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76418, 10, -2 }, { 1019, 10, -2 }, { 84, 10, -1 }, { 204, 10, -2 }, { 417, 10, -2 }, { 1054, 10, -2 }, { -11, 10, -2 }, { -599, 10, -2 }, { 394, 10, -2 }, { 426, 10, -2 }, { 16, 10, -1 }, { -77, 10, -2 }, { 2, 10, -1 }, { -1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1690738, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 407, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 43, 94, 32, 56, 92, 71, 69, 88, 22, 51, 83, 4, 99, 17, 63, 41, 81, 31, 78, 14, 103, 66, 89, 45, 84, 111, 38, 101, 115, 82, 100, 96, 20, 119, 80, 15, 112, 7, 97, 61, 73, 49, 27, 52, 37, 68, 72, 30, 53, 16, 75, 77, 76, 26, 6, 59, 28, 12, 11, 42, 107, 23, 70, 25, 114, 29, 50, 47, 108, 85, 8, 18, 117, 104, 110, 65, 121, 79, 44, 60, 36, 120, 125, 91, 87, 98, 55, 57, 93, 123, 116, 62, 67, 5, 109, 48, 9, 86, 21, 118, 13, 34, 10, 90, 24, 39, 106, 33, 74, 122, 113, 105, 3, 46, 35, 40, 102, 124, 64, 95, 2, 54, 58 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "57", "1 -0.57", "10 0.44", "11 0.03", "12 0.1", "13 0.47", "14 0.12", "15 0.18", "16 0.63", "17 -0.14", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 0.14", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.08", "38 0.28", "39 0.28", "4 -0.36", "40 0.4", "41 0.37", "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 -0.6", "50 0.15", "51 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.55", "60 0.15", "7 -0.63", "8 0.07", "9 0.03" } }, { 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 { 8, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 11 19 20 24 25 27 rings", "6 12 17 21 26 31 32 rings", "6 14 15 22 23 33 34 rings", "6 18 29 30 35 36 37 rings", "6 6 7 10 14 15 16 rings" } } }, count { heavy-atom 39, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }