PC-Compounds ::= { { id { id cid 70233633 }, 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 }, element { f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 16, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 23, 23, 23 }, aid2 { 12, 15, 16, 11, 16, 31, 15, 21, 32, 17, 22, 8, 9, 24, 25, 10, 12, 15, 26, 27, 11, 28, 13, 14, 14, 29, 30, 17, 18, 20, 33, 20, 22, 23, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 36513, 10, -4 }, { 57365, 10, -4 }, { -27756, 10, -4 }, { -13911, 10, -4 }, { 61674, 10, -4 }, { -35682, 10, -4 }, { 34567, 10, -4 }, { 22636, 10, -4 }, { 42566, 10, -4 }, { 9896, 10, -4 }, { -117, 10, -3 }, { 24309, 10, -4 }, { 503, 10, -4 }, { 13243, 10, -4 }, { 54532, 10, -4 }, { -26083, 10, -4 }, { -38032, 10, -4 }, { -50585, 10, -4 }, { -59407, 10, -4 }, { -61424, 10, -4 }, { 73502, 10, -4 }, { -46461, 10, -4 }, { -70796, 10, -4 }, { 40933, 10, -4 }, { 31312, 10, -4 }, { 4623, 10, -3 }, { 36179, 10, -4 }, { 8595, 10, -4 }, { -7545, 10, -4 }, { 14564, 10, -4 }, { -14312, 10, -4 }, { 5876, 10, -3 }, { -52187, 10, -4 }, { -71385, 10, -4 }, { 73036, 10, -4 }, { 74212, 10, -4 }, { 82209, 10, -4 }, { -44244, 10, -4 }, { -72564, 10, -4 }, { -68811, 10, -4 }, { -79957, 10, -4 } }, y { { -26223, 10, -4 }, { 1704, 10, -3 }, { -21385, 10, -4 }, { -3638, 10, -4 }, { 18002, 10, -4 }, { 11854, 10, -4 }, { 1046, 10, -4 }, { -7302, 10, -4 }, { 5487, 10, -4 }, { -1622, 10, -4 }, { -9319, 10, -4 }, { -20679, 10, -4 }, { -22697, 10, -4 }, { -28377, 10, -4 }, { 14064, 10, -4 }, { -9755, 10, -4 }, { -938, 10, -4 }, { -5951, 10, -4 }, { 15958, 10, -4 }, { 2724, 10, -4 }, { 26242, 10, -4 }, { 19991, 10, -4 }, { 25477, 10, -4 }, { -4724, 10, -4 }, { 9817, 10, -4 }, { -3226, 10, -4 }, { 11282, 10, -4 }, { 8817, 10, -4 }, { -29303, 10, -4 }, { -38791, 10, -4 }, { 6173, 10, -4 }, { 14766, 10, -4 }, { -16268, 10, -4 }, { -927, 10, -4 }, { 32779, 10, -4 }, { 32227, 10, -4 }, { 19684, 10, -4 }, { 30194, 10, -4 }, { 30202, 10, -4 }, { 33314, 10, -4 }, { 20356, 10, -4 } }, z { { -144, 10, -3 }, { -11972, 10, -4 }, { 536, 10, -3 }, { -1439, 10, -4 }, { 10823, 10, -4 }, { -2509, 10, -4 }, { -892, 10, -3 }, { -5048, 10, -4 }, { 3312, 10, -4 }, { -5042, 10, -4 }, { -1454, 10, -4 }, { -1468, 10, -4 }, { 2125, 10, -4 }, { 2119, 10, -4 }, { -398, 10, -4 }, { 1849, 10, -4 }, { 118, 10, -3 }, { 4231, 10, -4 }, { -317, 10, -4 }, { 3443, 10, -4 }, { 9978, 10, -4 }, { -3163, 10, -4 }, { -1252, 10, -4 }, { -15755, 10, -4 }, { -14662, 10, -4 }, { 8881, 10, -4 }, { 10097, 10, -4 }, { -781, 10, -3 }, { 502, 10, -3 }, { 4905, 10, -4 }, { -4126, 10, -4 }, { 20001, 10, -4 }, { 7166, 10, -4 }, { 5791, 10, -4 }, { 1231, 10, -4 }, { 19089, 10, -4 }, { 9198, 10, -4 }, { -6136, 10, -4 }, { 8461, 10, -4 }, { -8642, 10, -4 }, { -4387, 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 "042FAE2100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 540425, 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 { 35522, 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 { "10 15 18186805798451662633", "10006869 2 18270955753027213156", "10411042 1 17617096902643410222", "10595046 47 18340765954209557599", "10835480 77 18409164377682034709", "10883706 89 17242430760572171048", "12293681 160 17846503647020572722", "12403259 118 17969509379942188910", "12633257 1 16081375197349021942", "13073987 5 18334017181687047651", "13540713 4 18338536208716165030", "13540713 5 18269533049253192478", "13673619 4 12324228474374604820", "13911987 19 17203610380908052023", "13955234 65 18117560621829866931", "14251764 30 9078848380832050960", "14347332 77 10087645887947267883", "14429114 114 18267303128076590521", "14461889 52 18186810209631366155", "14739800 52 18411408501929758992", "15196674 1 18335425617443113287", "15475509 35 16082204092389744514", "15510800 12 11747202538292272264", "17980427 23 17677054666957568414", "20281389 69 18410012152211572640", "20554085 129 17845923118362042794", "21033648 144 18334288739605020607", "21033648 29 18260837002744587242", "21452121 103 18408039594266047050", "21859007 373 16952518092827310311", "23559900 14 18123189000694126275", "270888 7 18412542128472249424", "2748736 6 18410287034281907404", "2838139 119 18272362122782781316", "2916195 48 18412263960324808201", "3411729 13 18334855005210124306", "34797466 226 17917156005268938559", "34934 24 18413106160673215359", "4073 2 18041007249668928771", "44249763 50 17774429616116227092", "465052 167 10809343330550505688", "5104073 3 18114468864357783803", "5385378 56 18334572435269882674", "543368 44 18202283602667697265", "59682541 35 18334868259879724187", "59682541 52 16988574463910886844", "5969126 39 18125157384775563055", "636775 72 18125998506722870336", "77188 2 17619348706714951302", "7808743 9 18337387239916736603", "9981440 41 18260834833886797931" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43937, 10, -2 }, { 1917, 10, -2 }, { 321, 10, -2 }, { 84, 10, -2 }, { 106, 10, -2 }, { 34, 10, -2 }, { 1, 10, -2 }, { -2099, 10, -2 }, { -254, 10, -2 }, { 209, 10, -2 }, { -39, 10, -2 }, { 88, 10, -2 }, { -24, 10, -2 }, { 145, 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 { 928052, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2465, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 120, 118, 115, 56, 153, 42, 85, 33, 77, 103, 152, 38, 148, 40, 88, 144, 61, 111, 101, 145, 43, 149, 47, 156, 86, 50, 75, 142, 154, 135, 116, 147, 87, 107, 90, 134, 141, 63, 106, 65, 102, 66, 82, 104, 92, 97, 122, 123, 31, 73, 91, 84, 89, 150, 136, 137, 129, 155, 41, 143, 59, 146, 83, 113, 130, 64, 80, 138, 51, 96, 133, 127, 132, 60, 126, 125, 128, 119, 95, 151, 8, 74, 99, 108, 121, 57, 21, 100, 78, 46, 117, 39, 109, 70, 34, 140, 49, 19, 53, 25, 67, 110, 76, 105, 72, 35, 52, 44, 20, 79, 48, 93, 62, 124, 55, 94, 114, 11, 131, 27, 68, 69, 58, 36, 24, 3, 17, 10, 81, 45, 30, 23, 37, 112, 98, 32, 26, 9, 28, 2, 71, 13, 14, 15, 18, 5, 54, 22, 139, 6, 29, 7, 12, 4, 16 } } } } }, 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 -0.19", "10 -0.15", "11 0.12", "12 0.19", "13 -0.15", "14 -0.15", "15 0.57", "16 0.54", "17 0.4", "18 -0.15", "19 -0.14", "2 -0.57", "20 -0.15", "21 0.3", "22 0.16", "23 0.14", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.37", "32 0.37", "33 0.15", "34 0.15", "38 0.15", "4 -0.55", "5 -0.73", "6 -0.62", "7 0.14", "8 -0.14", "9 0.06" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "6 6 17 18 19 20 22 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 23, 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 10 } } }