PC-Compounds ::= { { id { id cid 57386499 }, 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 }, element { o, o, 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 }, isotope { { aid 41, value 3 }, { aid 42, value 3 }, { aid 43, value 3 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 16, 44, 16, 4, 5, 17, 18, 6, 19, 20, 7, 21, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 16, 39, 40, 41, 42, 43 }, order { 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, single, single, single, single, single, single, 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 }, conformers { { x { { -8275, 10, -3 }, { -7265, 10, -3 }, { 17562, 10, -4 }, { 4701, 10, -4 }, { 29959, 10, -4 }, { -7676, 10, -4 }, { 42808, 10, -4 }, { -20874, 10, -4 }, { 55547, 10, -4 }, { -33606, 10, -4 }, { 68737, 10, -4 }, { -46481, 10, -4 }, { 81429, 10, -4 }, { -59037, 10, -4 }, { 942, 10, -2 }, { -7187, 10, -3 }, { 17637, 10, -4 }, { 17839, 10, -4 }, { 4303, 10, -4 }, { 4694, 10, -4 }, { 29806, 10, -4 }, { 29809, 10, -4 }, { -7521, 10, -4 }, { -7304, 10, -4 }, { 42837, 10, -4 }, { 4297, 10, -3 }, { -20736, 10, -4 }, { -21391, 10, -4 }, { 5559, 10, -3 }, { 55186, 10, -4 }, { -33371, 10, -4 }, { -33664, 10, -4 }, { 68517, 10, -4 }, { 69293, 10, -4 }, { -46473, 10, -4 }, { -46717, 10, -4 }, { 8086, 10, -3 }, { 81942, 10, -4 }, { -59201, 10, -4 }, { -58908, 10, -4 }, { 95283, 10, -4 }, { 94184, 10, -4 }, { 10293, 10, -3 }, { -91106, 10, -4 } }, y { { 6502, 10, -4 }, { -13807, 10, -4 }, { 4538, 10, -4 }, { -3738, 10, -4 }, { -4432, 10, -4 }, { 5256, 10, -4 }, { 3871, 10, -4 }, { -2517, 10, -4 }, { -4631, 10, -4 }, { 596, 10, -3 }, { 314, 10, -3 }, { -2336, 10, -4 }, { -5394, 10, -4 }, { 6401, 10, -4 }, { 2789, 10, -4 }, { -1603, 10, -4 }, { 10657, 10, -4 }, { 11424, 10, -4 }, { -10477, 10, -4 }, { -10006, 10, -4 }, { -10695, 10, -4 }, { -11179, 10, -4 }, { 11751, 10, -4 }, { 1184, 10, -3 }, { 10359, 10, -4 }, { 1047, 10, -3 }, { -9476, 10, -4 }, { -8704, 10, -4 }, { -10884, 10, -4 }, { -11524, 10, -4 }, { 11833, 10, -4 }, { 13131, 10, -4 }, { 9607, 10, -4 }, { 9827, 10, -4 }, { -8645, 10, -4 }, { -9152, 10, -4 }, { -12219, 10, -4 }, { -11629, 10, -4 }, { 12597, 10, -4 }, { 1296, 10, -3 }, { 9494, 10, -4 }, { 8851, 10, -4 }, { -3805, 10, -4 }, { 1376, 10, -4 } }, z { { 671, 10, -4 }, { -287, 10, -4 }, { 784, 10, -4 }, { 256, 10, -4 }, { 515, 10, -4 }, { 203, 10, -4 }, { 723, 10, -4 }, { 9, 10, -4 }, { 784, 10, -4 }, { -905, 10, -4 }, { 135, 10, -4 }, { -472, 10, -4 }, { -363, 10, -4 }, { -48, 10, -3 }, { -1457, 10, -4 }, { -117, 10, -4 }, { 9886, 10, -4 }, { -7749, 10, -4 }, { 8898, 10, -4 }, { -8743, 10, -4 }, { -8486, 10, -4 }, { 9159, 10, -4 }, { 9042, 10, -4 }, { -8564, 10, -4 }, { 9568, 10, -4 }, { -804, 10, -3 }, { -8476, 10, -4 }, { 9059, 10, -4 }, { 98, 10, -2 }, { -7749, 10, -4 }, { -10164, 10, -4 }, { 7396, 10, -4 }, { -8729, 10, -4 }, { 8817, 10, -4 }, { 8506, 10, -4 }, { -9066, 10, -4 }, { -8925, 10, -4 }, { 8641, 10, -4 }, { -9515, 10, -4 }, { 83, 10, -2 }, { 7127, 10, -4 }, { -10571, 10, -4 }, { -1761, 10, -4 }, { 1013, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BA60300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -91, 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 { 20356, 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 { "11315181 36 18343023294562599529", "12091667 2 17530684304252074549", "13533116 47 16950551152150446736", "13885169 127 18412545384078649785", "14123256 10 18410575080373386372", "14251764 18 17748823007996178642", "14251764 46 18410575084663078915", "16120349 18 17822013155763624092", "17834076 25 18410292510180021729", "18006028 8 18060137639389791000", "21150785 3 17603586326771244780", "21315763 28 18409166606442831764", "22224240 67 17313103064432524786", "232437 2 18411700993197136675", "23521765 1 18341894090834057568", "246663 6 17561366184298049332", "28498 318 17346882230675227188", "33684 2 18410573980856483848", "4325135 7 18259703397819266518", "59567204 34 18200313213802606009", "67123 10 18409449198284742420", "8209 1 18408886235235396612" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31753, 10, -2 }, { 3129, 10, -2 }, { 88, 10, -2 }, { 61, 10, -2 }, { 1133, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { 105, 10, -2 }, { 79, 10, -2 }, { -65, 10, -2 }, { 0, 10, 0 }, { 1, 10, -1 }, { -1, 10, -2 }, { -4, 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 { 574101, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2034, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 13, 69, 8, 74, 48, 60, 45, 72, 32, 19, 2, 28, 58, 57, 6, 22, 49, 21, 37, 29, 63, 10, 78, 5, 46, 15, 56, 24, 31, 33, 55, 36, 68, 35, 27, 84, 77, 17, 12, 67, 54, 51, 25, 59, 76, 70, 38, 7, 4, 61, 53, 43, 42, 62, 26, 34, 40, 14, 52, 3, 23, 66, 47, 75, 39, 11, 82, 64, 79, 80, 41, 83, 20, 81, 16, 18, 50, 73, 65, 30, 71, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.65", "14 0.06", "16 0.66", "2 -0.57", "44 0.5" } }, { 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 { 12, 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 { "4", "1 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "3 1 2 16 anion" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 3, covalent-unit 1, tautomers 1 } } }