PC-Compounds ::= { { id { id cid 4053618 }, 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, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 20, 26, 16, 24, 10, 11, 12, 15, 16, 50, 18, 22, 24, 8, 9, 13, 32, 10, 33, 34, 11, 35, 36, 37, 38, 39, 40, 14, 41, 42, 43, 44, 45, 15, 46, 47, 48, 49, 17, 19, 21, 19, 20, 51, 23, 23, 52, 27, 53, 54, 55, 25, 26, 28, 29, 56, 57, 58, 30, 59, 31, 60, 31, 61, 62 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -45423, 10, -4 }, { 9365, 10, -4 }, { -32065, 10, -4 }, { 45984, 10, -4 }, { 19745, 10, -4 }, { -19945, 10, -4 }, { 68401, 10, -4 }, { 53815, 10, -4 }, { 69044, 10, -4 }, { 45103, 10, -4 }, { 59826, 10, -4 }, { 37212, 10, -4 }, { 76836, 10, -4 }, { 3784, 10, -3 }, { 33296, 10, -4 }, { 8511, 10, -4 }, { -4451, 10, -4 }, { -18773, 10, -4 }, { -63, 10, -2 }, { -29331, 10, -4 }, { -14988, 10, -4 }, { -8107, 10, -4 }, { -27349, 10, -4 }, { -31115, 10, -4 }, { -42166, 10, -4 }, { -49725, 10, -4 }, { -8445, 10, -4 }, { -45625, 10, -4 }, { -60669, 10, -4 }, { -56484, 10, -4 }, { -64016, 10, -4 }, { 72481, 10, -4 }, { 53222, 10, -4 }, { 49842, 10, -4 }, { 66181, 10, -4 }, { 79342, 10, -4 }, { 3473, 10, -3 }, { 48103, 10, -4 }, { 63567, 10, -4 }, { 6082, 10, -3 }, { 40106, 10, -4 }, { 26881, 10, -4 }, { 87295, 10, -4 }, { 73225, 10, -4 }, { 7654, 10, -3 }, { 30981, 10, -4 }, { 47604, 10, -4 }, { 39737, 10, -4 }, { 33876, 10, -4 }, { 187, 10, -2 }, { 178, 10, -3 }, { -13787, 10, -4 }, { 1417, 10, -4 }, { -8036, 10, -4 }, { -35426, 10, -4 }, { -8248, 10, -4 }, { -17496, 10, -4 }, { 213, 10, -4 }, { -39934, 10, -4 }, { -66664, 10, -4 }, { -59106, 10, -4 }, { -72497, 10, -4 } }, y { { -5264, 10, -4 }, { -39363, 10, -4 }, { 31625, 10, -4 }, { 1588, 10, -4 }, { -19783, 10, -4 }, { 11868, 10, -4 }, { 19209, 10, -4 }, { 23874, 10, -4 }, { 4006, 10, -4 }, { 16038, 10, -4 }, { -3174, 10, -4 }, { -5727, 10, -4 }, { 26353, 10, -4 }, { -20725, 10, -4 }, { -24062, 10, -4 }, { -27811, 10, -4 }, { -22155, 10, -4 }, { -2479, 10, -4 }, { -8315, 10, -4 }, { -1109, 10, -3 }, { -30513, 10, -4 }, { 19418, 10, -4 }, { -25014, 10, -4 }, { 194, 10, -2 }, { 131, 10, -2 }, { 2515, 10, -4 }, { 22384, 10, -4 }, { 18903, 10, -4 }, { -2278, 10, -4 }, { 14022, 10, -4 }, { 3452, 10, -4 }, { 21699, 10, -4 }, { 3457, 10, -3 }, { 22626, 10, -4 }, { 133, 10, -3 }, { 517, 10, -4 }, { 19386, 10, -4 }, { 18433, 10, -4 }, { -1802, 10, -4 }, { -13767, 10, -4 }, { -4019, 10, -4 }, { -2192, 10, -4 }, { 23165, 10, -4 }, { 24238, 10, -4 }, { 37196, 10, -4 }, { -25653, 10, -4 }, { -25169, 10, -4 }, { -19421, 10, -4 }, { -34903, 10, -4 }, { -10658, 10, -4 }, { -2152, 10, -4 }, { -41309, 10, -4 }, { 14784, 10, -4 }, { 2899, 10, -3 }, { -31747, 10, -4 }, { 13135, 10, -4 }, { 27888, 10, -4 }, { 28425, 10, -4 }, { 27249, 10, -4 }, { -10559, 10, -4 }, { 18509, 10, -4 }, { -342, 10, -4 } }, z { { -15979, 10, -4 }, { 3564, 10, -4 }, { -4521, 10, -4 }, { 7358, 10, -4 }, { -3258, 10, -4 }, { -7232, 10, -4 }, { 543, 10, -4 }, { 9, 10, -4 }, { -1272, 10, -4 }, { 9849, 10, -4 }, { 8605, 10, -4 }, { 16497, 10, -4 }, { -998, 10, -3 }, { 1356, 10, -3 }, { -62, 10, -3 }, { -967, 10, -4 }, { -4366, 10, -4 }, { -7219, 10, -4 }, { -4188, 10, -4 }, { -10813, 10, -4 }, { -7765, 10, -4 }, { -11473, 10, -4 }, { -11037, 10, -4 }, { -3107, 10, -4 }, { 4441, 10, -4 }, { -638, 10, -4 }, { -26324, 10, -4 }, { 16729, 10, -4 }, { 6674, 10, -4 }, { 23983, 10, -4 }, { 18947, 10, -4 }, { 10431, 10, -4 }, { 2354, 10, -4 }, { -10152, 10, -4 }, { -11532, 10, -4 }, { 16, 10, -3 }, { 8618, 10, -4 }, { 20136, 10, -4 }, { 18836, 10, -4 }, { 6106, 10, -4 }, { 2695, 10, -3 }, { 15465, 10, -4 }, { -9383, 10, -4 }, { -20102, 10, -4 }, { -8478, 10, -4 }, { 20592, 10, -4 }, { 15696, 10, -4 }, { -8155, 10, -4 }, { -211, 10, -3 }, { -7563, 10, -4 }, { -407, 10, -4 }, { -8053, 10, -4 }, { -8948, 10, -4 }, { -6103, 10, -4 }, { -13842, 10, -4 }, { -32181, 10, -4 }, { -29096, 10, -4 }, { -29212, 10, -4 }, { 20755, 10, -4 }, { 2958, 10, -4 }, { 33519, 10, -4 }, { 24573, 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 "003DDA7200000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 915485, 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 { 40614, 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 { "10670039 82 18263633126324961204", "10674148 151 17632302285693847696", "11115154 58 17198501058355499359", "11578080 2 15913062988915506639", "12390115 104 18202002144106159570", "12422481 6 18261957328258607349", "13583140 156 17244968355535443363", "13627175 23 17459477822371773932", "13757389 114 17986953161724047623", "13885169 86 18335143141670444296", "14114211 80 18343304807767104798", "14251764 75 18342741810431659698", "14347329 18 18342448284072180882", "1454969 45 18411973681414467495", "14765038 42 18342746216719945536", "14790565 3 18341892969895157194", "14840074 17 18186798106202340644", "15183329 4 18341606049533125672", "15297060 5 18341334487678382040", "15357212 105 17200538224939910177", "15575132 122 18113883958278357132", "15684389 69 18412263978322823051", "15840311 113 18057618573068355713", "16126227 98 18341617061686692248", "16991971 28 17411881153422005999", "17899979 19 18187355559019798621", "18393751 57 18335423448274145795", "19315092 285 13768224799586749660", "21120745 212 17771890887050389887", "21133410 52 18051133898111705095", "21315763 87 13912316876871035440", "21458453 9 18261119611803564057", "21623110 236 18340195320047765501", "24771750 20 18272099258353831710", "392239 28 18269832021830792539", "4394409 98 11311783825779507780", "5252454 2 18341880888637495898", "57307002 182 17095815420403872894", "57527293 21 18265046939132909067", "7808743 9 18411692214864375418", "9982175 49 17897731100512942260" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61513, 10, -2 }, { 1866, 10, -2 }, { 403, 10, -2 }, { 182, 10, -2 }, { 2294, 10, -2 }, { 175, 10, -2 }, { -14, 10, -2 }, { -1312, 10, -2 }, { -617, 10, -2 }, { 18, 10, -1 }, { 71, 10, -2 }, { -212, 10, -2 }, { -83, 10, -2 }, { -26, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1293827, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3464, 10, -1 } } } } }, 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 { 7, 20, 126, 102, 117, 16, 40, 101, 88, 38, 22, 35, 67, 111, 103, 132, 56, 58, 109, 44, 10, 131, 119, 94, 36, 97, 51, 124, 78, 9, 121, 12, 83, 95, 52, 68, 125, 29, 86, 116, 61, 45, 50, 82, 27, 75, 76, 106, 74, 69, 60, 98, 80, 53, 72, 62, 90, 84, 17, 65, 110, 32, 25, 24, 100, 6, 118, 113, 104, 91, 39, 133, 26, 96, 108, 31, 2, 130, 46, 37, 47, 18, 66, 92, 43, 122, 64, 4, 42, 19, 128, 105, 120, 34, 136, 23, 114, 93, 13, 129, 123, 134, 15, 55, 107, 79, 5, 135, 77, 33, 81, 3, 85, 54, 115, 57, 1, 71, 48, 11, 49, 59, 63, 89, 99, 112, 41, 28, 87, 8, 14, 70, 21, 73, 127, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.2", "10 0.27", "11 0.27", "12 0.27", "15 0.3", "16 0.54", "17 0.09", "18 0.12", "19 -0.15", "2 -0.57", "20 0.1", "21 -0.15", "22 0.3", "23 -0.15", "24 0.54", "25 0.09", "26 0.1", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.81", "5 -0.73", "50 0.37", "51 0.15", "52 0.15", "55 0.15", "59 0.15", "6 -0.48", "60 0.15", "61 0.15", "62 0.15" } }, { 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 { 86, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "6 17 18 19 20 21 23 rings", "6 25 26 28 29 30 31 rings", "6 4 7 8 9 10 11 rings", "7 1 6 18 20 24 25 26 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 2 } } }