PC-Compounds ::= { { id { id cid 60301195 }, 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 { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 13, 21, 11, 8, 17, 18, 9, 11, 27, 8, 20, 24, 25, 10, 11, 14, 10, 12, 15, 26, 13, 28, 16, 20, 29, 19, 30, 19, 31, 32, 33, 34, 35, 36, 37, 38, 39, 22, 23, 24, 40, 25, 41, 42, 43 }, order { single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 { { -38933, 10, -4 }, { 20305, 10, -4 }, { 67932, 10, -4 }, { 7703, 10, -4 }, { 5498, 10, -3 }, { -74557, 10, -4 }, { 31737, 10, -4 }, { 5536, 10, -3 }, { -5271, 10, -4 }, { 44143, 10, -4 }, { 19371, 10, -4 }, { -15747, 10, -4 }, { -28717, 10, -4 }, { 30938, 10, -4 }, { -7763, 10, -4 }, { -31208, 10, -4 }, { 68714, 10, -4 }, { 80061, 10, -4 }, { -20731, 10, -4 }, { 42746, 10, -4 }, { -50735, 10, -4 }, { -50414, 10, -4 }, { -62952, 10, -4 }, { -62493, 10, -4 }, { -74471, 10, -4 }, { 44521, 10, -4 }, { 8524, 10, -4 }, { -13892, 10, -4 }, { 21639, 10, -4 }, { -204, 10, -4 }, { -41166, 10, -4 }, { 79087, 10, -4 }, { 64881, 10, -4 }, { 63368, 10, -4 }, { 88981, 10, -4 }, { 79836, 10, -4 }, { 81328, 10, -4 }, { -22675, 10, -4 }, { 4268, 10, -3 }, { -41154, 10, -4 }, { -63496, 10, -4 }, { -62792, 10, -4 }, { -84251, 10, -4 } }, y { { -5206, 10, -4 }, { 17479, 10, -4 }, { 2401, 10, -4 }, { -111, 10, -4 }, { -17512, 10, -4 }, { -6025, 10, -4 }, { -2047, 10, -4 }, { -4008, 10, -4 }, { 5019, 10, -4 }, { 4099, 10, -4 }, { 6169, 10, -4 }, { -2753, 10, -4 }, { 2377, 10, -4 }, { -15918, 10, -4 }, { 17924, 10, -4 }, { 15282, 10, -4 }, { 16828, 10, -4 }, { -5446, 10, -4 }, { 23056, 10, -4 }, { -2313, 10, -3 }, { -5477, 10, -4 }, { -7026, 10, -4 }, { -4202, 10, -4 }, { -7234, 10, -4 }, { -4536, 10, -4 }, { 14915, 10, -4 }, { -9432, 10, -4 }, { -12824, 10, -4 }, { -21323, 10, -4 }, { 24557, 10, -4 }, { 19625, 10, -4 }, { 20229, 10, -4 }, { 21439, 10, -4 }, { 2079, 10, -3 }, { 823, 10, -4 }, { -12204, 10, -4 }, { -11404, 10, -4 }, { 33123, 10, -4 }, { -3397, 10, -3 }, { -8266, 10, -4 }, { -2979, 10, -4 }, { -8469, 10, -4 }, { -3581, 10, -4 } }, z { { -12083, 10, -4 }, { 7415, 10, -4 }, { -1228, 10, -4 }, { -1786, 10, -4 }, { 597, 10, -4 }, { 9774, 10, -4 }, { 2013, 10, -4 }, { 75, 10, -4 }, { -2044, 10, -4 }, { 735, 10, -4 }, { 2766, 10, -4 }, { -6985, 10, -4 }, { -725, 10, -3 }, { 2584, 10, -4 }, { 2632, 10, -4 }, { -2574, 10, -4 }, { -1817, 10, -4 }, { -1898, 10, -4 }, { 2364, 10, -4 }, { 1842, 10, -4 }, { -4841, 10, -4 }, { 8974, 10, -4 }, { -11357, 10, -4 }, { 15757, 10, -4 }, { -3663, 10, -4 }, { 244, 10, -4 }, { -575, 10, -3 }, { -10648, 10, -4 }, { 3918, 10, -4 }, { 6588, 10, -4 }, { -2877, 10, -4 }, { -282, 10, -3 }, { 7356, 10, -4 }, { -10524, 10, -4 }, { -2935, 10, -4 }, { -10518, 10, -4 }, { 7208, 10, -4 }, { 5952, 10, -4 }, { 2327, 10, -4 }, { 14483, 10, -4 }, { -22118, 10, -4 }, { 26533, 10, -4 }, { -8264, 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 "03981F8B0000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1015764, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40597, 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 { "10299344 5 17989207053191203014", "10391435 84 18114743836342434635", "10554248 39 8502652615078026826", "10595046 47 18410855413680398856", "10670039 82 8502384317088133327", "11315181 36 12035737500312140085", "11524674 6 15554443024508229773", "12760667 363 18412261727791049313", "13073987 5 18338795611733595936", "13533116 47 18341609300543904458", "13673619 4 18342455937203118640", "13685833 64 18407760334932928130", "14123256 10 18335420171403242630", "14170010 4 18335136531810942316", "14251764 18 17703790336159009823", "14341114 176 18411700984580555686", "14617045 38 18342738520402555118", "14840074 17 18130782356970686687", "15131766 46 13396905494051066474", "15142383 8 11672064138896325418", "15183329 4 18201997733353997075", "15461852 350 14707216521816900690", "15510794 2 17822008714466713731", "15537594 2 18273208707712386798", "15716309 27 18272089391974239919", "17492 89 18052256198740793646", "18006028 8 18342737425481066173", "18335252 98 18333454239621681058", "18608769 82 18334858367600006314", "20157964 124 8358263652633127256", "20281389 69 11167939160481563475", "21049683 271 18410294748518372836", "21150785 3 16226049993935641966", "21267235 1 18343022177486025844", "21403212 168 9943530691703529100", "21521721 280 18271806878375112296", "21623969 137 18409735049501422427", "21859007 373 12103302472574632593", "220451 1 17774999098625397542", "23522609 53 17987541327472583521", "23559900 14 18261106443423621897", "3004659 81 17894908551005642717", "335352 9 18342730833170224805", "4093350 32 15482669126684017344", "4325135 7 18409448090193729854", "46194498 28 17530962501636223276", "5104073 3 18271237201949063368", "57724786 102 13973097918267143818", "6691757 9 16415483779757201095", "9862886 166 17603590750524529555", "999808 66 18333739017971697923" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48283, 10, -2 }, { 2311, 10, -2 }, { 186, 10, -2 }, { 97, 10, -2 }, { 327, 10, -2 }, { 34, 10, -2 }, { 8, 10, -2 }, { -653, 10, -2 }, { 54, 10, -2 }, { 165, 10, -2 }, { 23, 10, -2 }, { -17, 10, -1 }, { -13, 10, -2 }, { 21, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1045656, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2616, 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 { 10, 3, 91, 85, 80, 57, 79, 1, 54, 83, 69, 63, 76, 4, 48, 41, 34, 61, 40, 95, 32, 75, 11, 2, 67, 92, 27, 59, 60, 18, 97, 88, 51, 64, 36, 73, 77, 46, 8, 28, 96, 70, 87, 26, 15, 12, 90, 42, 71, 62, 7, 66, 13, 65, 17, 47, 53, 6, 38, 35, 19, 50, 20, 9, 78, 72, 43, 94, 84, 39, 16, 89, 86, 30, 25, 49, 68, 29, 14, 24, 21, 93, 58, 22, 5, 74, 55, 52, 81, 45, 44, 33, 56, 31, 23, 37, 82 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "37", "1 -0.17", "10 -0.15", "11 0.54", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.37", "18 0.37", "19 -0.15", "2 -0.57", "20 0.16", "21 0.08", "22 -0.15", "23 -0.15", "24 0.16", "25 0.16", "26 0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.84", "30 0.15", "31 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.62", "6 -0.62", "7 0.09", "8 0.41", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 6 acceptor", "3 3 5 8 cation", "6 5 7 8 10 14 20 rings", "6 6 21 22 23 24 25 rings", "6 9 12 13 15 16 19 rings" } } }, count { heavy-atom 25, 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 } } }