PC-Compounds ::= { { id { id cid 58792537 }, 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 }, element { s, s, s, s, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 5, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 28, 29, 29, 29 }, aid2 { 5, 6, 7, 16, 15, 19, 8, 9, 14, 29, 10, 27, 42, 11, 12, 43, 17, 19, 23, 38, 16, 17, 18, 21, 22, 26, 20, 24, 25, 22, 30, 31, 27, 28, 27, 32, 28, 33, 34, 35, 36, 37, 39, 40, 41 }, order { single, double, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { 511, 10, -2 }, { 18025, 10, -4 }, { -55296, 10, -4 }, { -41301, 10, -4 }, { 38325, 10, -4 }, { 60865, 10, -4 }, { 54668, 10, -4 }, { -68267, 10, -4 }, { -4609, 10, -3 }, { -32813, 10, -4 }, { -34388, 10, -4 }, { -47055, 10, -4 }, { 12779, 10, -4 }, { -47638, 10, -4 }, { 31227, 10, -4 }, { 4483, 10, -3 }, { 26451, 10, -4 }, { 5371, 10, -3 }, { 7387, 10, -4 }, { -6662, 10, -4 }, { 35637, 10, -4 }, { 49194, 10, -4 }, { -33808, 10, -4 }, { -16076, 10, -4 }, { -1082, 10, -3 }, { 68341, 10, -4 }, { -29649, 10, -4 }, { -24394, 10, -4 }, { -58283, 10, -4 }, { 32214, 10, -4 }, { 56095, 10, -4 }, { -12641, 10, -4 }, { -4008, 10, -4 }, { 70427, 10, -4 }, { 72425, 10, -4 }, { 74027, 10, -4 }, { -27442, 10, -4 }, { -53278, 10, -4 }, { -64213, 10, -4 }, { -48746, 10, -4 }, { -63917, 10, -4 }, { 34613, 10, -4 }, { -52219, 10, -4 } }, y { { 17145, 10, -4 }, { 10406, 10, -4 }, { 18291, 10, -4 }, { -19845, 10, -4 }, { 24616, 10, -4 }, { 14304, 10, -4 }, { 24672, 10, -4 }, { 23081, 10, -4 }, { 27167, 10, -4 }, { -30385, 10, -4 }, { -26922, 10, -4 }, { -31836, 10, -4 }, { -13695, 10, -4 }, { 10461, 10, -4 }, { -634, 10, -4 }, { 1563, 10, -4 }, { -13081, 10, -4 }, { -9102, 10, -4 }, { -1981, 10, -4 }, { 1072, 10, -4 }, { -23689, 10, -4 }, { -21573, 10, -4 }, { 6992, 10, -4 }, { -9221, 10, -4 }, { 14326, 10, -4 }, { -7481, 10, -4 }, { -6261, 10, -4 }, { 17285, 10, -4 }, { 4324, 10, -4 }, { -33472, 10, -4 }, { -29883, 10, -4 }, { -19506, 10, -4 }, { 22771, 10, -4 }, { -7787, 10, -4 }, { 1592, 10, -4 }, { -15722, 10, -4 }, { 27651, 10, -4 }, { 3207, 10, -4 }, { -3079, 10, -4 }, { 227, 10, -4 }, { 7881, 10, -4 }, { 202, 10, -2 }, { -24006, 10, -4 } }, z { { -6669, 10, -4 }, { 293, 10, -4 }, { -2768, 10, -4 }, { 7874, 10, -4 }, { -13522, 10, -4 }, { -17003, 10, -4 }, { 5211, 10, -4 }, { 1635, 10, -4 }, { -9589, 10, -4 }, { -1797, 10, -4 }, { -15803, 10, -4 }, { -20894, 10, -4 }, { 7833, 10, -4 }, { 10501, 10, -4 }, { 1352, 10, -4 }, { -135, 10, -3 }, { 5563, 10, -4 }, { 268, 10, -4 }, { 5387, 10, -4 }, { 6691, 10, -4 }, { 7119, 10, -4 }, { 4447, 10, -4 }, { 9208, 10, -4 }, { 6676, 10, -4 }, { 7964, 10, -4 }, { -2416, 10, -4 }, { 7936, 10, -4 }, { 9221, 10, -4 }, { -13371, 10, -4 }, { 10373, 10, -4 }, { 5686, 10, -4 }, { 585, 10, -3 }, { 8352, 10, -4 }, { -13151, 10, -4 }, { 2138, 10, -4 }, { 2076, 10, -4 }, { 10412, 10, -4 }, { 1513, 10, -3 }, { -7979, 10, -4 }, { -16717, 10, -4 }, { -22031, 10, -4 }, { -21519, 10, -4 }, { -18356, 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 "03811A5900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 623201, 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 { 55969, 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 { "10366900 7 17060053701351850443", "10595046 47 18409453613331969826", "10835480 77 18334856138485612240", "10906281 52 17987531325147151153", "11227688 84 17619350248418247895", "12107183 9 17760373184783881432", "12236239 1 18334299759763062450", "12788726 201 17845373241756508969", "13690498 29 18128532855186239143", "13782708 43 15410892976566161247", "14528608 73 18337116747930719114", "14674994 50 14979089515280123741", "15064986 266 18260838124374922131", "15082195 135 18263636436706152924", "15183329 4 18261388910632444001", "15196674 1 18335990830506436498", "15250474 111 18413101754179746586", "15510800 12 14619926328412026277", "18222031 100 15697998522563868248", "18681886 176 18342459240992786130", "20511986 3 18408315592631610008", "21033648 29 15285352955531944918", "21709351 56 18333170574607151878", "22393880 68 18342464780782945324", "23559900 14 18413102844852702008", "24771293 8 18335697300364114832", "249057 3 18336830771749661258", "255183 451 17409355622731840551", "2838139 119 18114461150491264853", "29717793 49 18200878370729809172", "3004659 81 18334859373133497960", "397830 11 16951716703464930441", "4073 2 17604161401544119522", "504579 68 18411987966306687950", "5104073 3 18334584537959852320", "57724786 102 16081951354733028668", "59755656 520 16805327673760619155", "6086070 43 17989203780763896504", "633830 44 17676489449419468722", "67856867 119 18408886252800355688", "6898599 12 18339082691494999999", "7237137 82 18342457088638813191" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55529, 10, -2 }, { 1775, 10, -2 }, { 335, 10, -2 }, { 129, 10, -2 }, { 215, 10, -2 }, { 92, 10, -2 }, { 56, 10, -2 }, { -469, 10, -2 }, { 471, 10, -2 }, { -199, 10, -2 }, { 1, 10, 0 }, { -111, 10, -2 }, { 28, 10, -2 }, { -215, 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 { 1144346, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3219, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 67, 16, 38, 44, 39, 57, 35, 59, 65, 63, 36, 55, 1, 70, 76, 71, 60, 23, 47, 58, 49, 52, 11, 28, 10, 37, 61, 50, 40, 13, 41, 26, 24, 72, 62, 22, 9, 43, 4, 33, 56, 42, 46, 66, 17, 12, 30, 19, 20, 51, 48, 3, 68, 34, 5, 32, 6, 8, 29, 69, 25, 54, 64, 7, 75, 27, 14, 45, 74, 18, 73, 31, 53, 21, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.49", "10 -0.01", "12 -0.4", "13 -0.57", "14 -0.76", "15 0.04", "16 -0.01", "17 0.23", "18 -0.14", "19 0.33", "2 -0.08", "20 0.05", "21 -0.15", "22 -0.15", "23 0.2", "24 -0.15", "25 -0.15", "26 0.14", "27 0.1", "28 -0.15", "29 0.11", "3 1.33", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "37 0.15", "38 0.42", "4 -0.09", "42 0.5", "43 0.4", "5 -0.68", "6 -0.65", "7 -0.65", "8 -0.65", "9 -0.65" } }, { 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 { 7, 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 { "11", "1 13 acceptor", "1 14 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 5 6 7 anion", "5 2 13 15 17 19 rings", "6 15 16 17 18 21 22 rings", "6 20 23 24 25 27 28 rings" } } }, count { heavy-atom 29, 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 3 } } }