PC-Compounds ::= { { id { id cid 53389329 }, 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 { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 16, 19, 11, 20, 9, 10, 11, 7, 32, 33, 15, 20, 37, 8, 9, 25, 10, 26, 27, 28, 29, 30, 31, 12, 13, 14, 15, 34, 17, 35, 16, 17, 36, 19, 20, 21, 22, 23, 38, 24, 39, 24, 40, 41 }, 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, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 9, below 25, parity any, type tetrahedral } }, 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 { { -28385, 10, -4 }, { 37985, 10, -4 }, { -30775, 10, -4 }, { 36982, 10, -4 }, { 37576, 10, -4 }, { -12621, 10, -4 }, { 40945, 10, -4 }, { 52856, 10, -4 }, { 29889, 10, -4 }, { 51362, 10, -4 }, { 31537, 10, -4 }, { 1691, 10, -3 }, { 8664, 10, -4 }, { 11273, 10, -4 }, { -5332, 10, -4 }, { -10987, 10, -4 }, { -2588, 10, -4 }, { -3262, 10, -3 }, { -34629, 10, -4 }, { -25446, 10, -4 }, { -38036, 10, -4 }, { -42003, 10, -4 }, { -45285, 10, -4 }, { -47271, 10, -4 }, { 43173, 10, -4 }, { 62487, 10, -4 }, { 51972, 10, -4 }, { 22253, 10, -4 }, { 25111, 10, -4 }, { 55878, 10, -4 }, { 55609, 10, -4 }, { 45303, 10, -4 }, { 29554, 10, -4 }, { 13128, 10, -4 }, { 17536, 10, -4 }, { -6738, 10, -4 }, { -7357, 10, -4 }, { -36621, 10, -4 }, { -43737, 10, -4 }, { -49396, 10, -4 }, { -5294, 10, -3 } }, y { { 20547, 10, -4 }, { 23489, 10, -4 }, { -8029, 10, -4 }, { 457, 10, -4 }, { -35594, 10, -4 }, { 1464, 10, -4 }, { -21687, 10, -4 }, { -16916, 10, -4 }, { -12051, 10, -4 }, { -1777, 10, -4 }, { 13156, 10, -4 }, { 14402, 10, -4 }, { 775, 10, -3 }, { 22189, 10, -4 }, { 8561, 10, -4 }, { 16762, 10, -4 }, { 23464, 10, -4 }, { -5864, 10, -4 }, { 4099, 10, -4 }, { -3731, 10, -4 }, { -18662, 10, -4 }, { 1131, 10, -4 }, { -21531, 10, -4 }, { -11628, 10, -4 }, { -20232, 10, -4 }, { -20332, 10, -4 }, { -2034, 10, -3 }, { -10704, 10, -4 }, { -15297, 10, -4 }, { 2393, 10, -4 }, { 3296, 10, -4 }, { -41564, 10, -4 }, { -38231, 10, -4 }, { 1847, 10, -4 }, { 27462, 10, -4 }, { 29929, 10, -4 }, { -746, 10, -4 }, { -2655, 10, -3 }, { 872, 10, -3 }, { -31467, 10, -4 }, { -1381, 10, -3 } }, z { { -288, 10, -3 }, { 241, 10, -3 }, { 27702, 10, -4 }, { -368, 10, -4 }, { -4964, 10, -4 }, { 17598, 10, -4 }, { -737, 10, -3 }, { 945, 10, -4 }, { -3115, 10, -4 }, { 386, 10, -4 }, { 74, 10, -3 }, { -281, 10, -4 }, { 8786, 10, -4 }, { -10305, 10, -4 }, { 7805, 10, -4 }, { -2061, 10, -4 }, { -11117, 10, -4 }, { 4683, 10, -4 }, { -4891, 10, -4 }, { 17448, 10, -4 }, { 2657, 10, -4 }, { -1645, 10, -3 }, { -8901, 10, -4 }, { -18458, 10, -4 }, { -18019, 10, -4 }, { -2962, 10, -4 }, { 11337, 10, -4 }, { -10835, 10, -4 }, { 6195, 10, -4 }, { -8684, 10, -4 }, { 9099, 10, -4 }, { -7874, 10, -4 }, { -10666, 10, -4 }, { 16774, 10, -4 }, { -17452, 10, -4 }, { -18826, 10, -4 }, { 26026, 10, -4 }, { 10011, 10, -4 }, { -24053, 10, -4 }, { -10416, 10, -4 }, { -2746, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032EA81100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 846372, 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 { 45686, 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 { "10254770 206 16821354975291423506", "105312 117 15936403425591286515", "10764073 3 17679618604637698961", "10928967 22 17982473506977156422", "11135609 201 10810502254519182718", "11578080 2 17846202398178507313", "11595378 159 14979958038818110874", "11796584 16 17704072915053202837", "12363563 72 18334583433884386884", "12596599 1 17630902516168662678", "12596602 18 16845568742943810538", "12892183 10 15195289694526194012", "13544653 18 18412830187517968672", "13911987 19 17759254280794363964", "1454969 45 18408603695903511724", "14848178 5 18273207595342256534", "14848178 96 9151169823037155974", "15163728 17 15286739315472828799", "15209294 21 10303813198283188093", "15352361 1 18410570673911196246", "15361156 5 18261967245285638916", "15475509 35 17341811485160216263", "17349148 13 17917719036199042710", "17357779 13 18186805764134115452", "17857418 61 18342735213272014062", "19141452 34 18267871575144629613", "200 152 18272368680723225088", "20645477 70 18335698381941122632", "20775530 9 18049739425299255418", "21033650 10 16805875195917381685", "21049683 118 14689519783621702819", "21069387 34 18408887356021719285", "21503847 285 8357995371785185948", "21864079 5 8213879054085562423", "22182313 1 17677059069299117897", "22393880 68 18114166532676842311", "22849339 104 16515688896444552019", "23379529 103 18118403084460772603", "23559900 14 18337380625836399360", "23572383 38 18260541273056309858", "2838139 119 11963401764825463678", "3472631 163 11242785091139924903", "404807 14 17552364267780068007", "4280585 95 18187634770395522362", "4463277 69 18341896294505799636", "46194498 28 17606113129267608783", "463206 1 18270397338274673295", "9709674 26 18187648037027533088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47108, 10, -2 }, { 1149, 10, -2 }, { 307, 10, -2 }, { 16, 10, -1 }, { 586, 10, -2 }, { 83, 10, -2 }, { -7, 10, -1 }, { 793, 10, -2 }, { 268, 10, -2 }, { 193, 10, -2 }, { 94, 10, -2 }, { -229, 10, -2 }, { 31, 10, -2 }, { 37, 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 { 1023321, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2572, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 10, 19, 24, 23, 16, 28, 8, 25, 13, 21, 15, 22, 12, 26, 4, 17, 20, 27, 6, 11, 18, 14, 5, 1, 7, 9, 2 } } } } }, 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 0.3", "11 0.54", "12 0.09", "13 -0.15", "14 -0.15", "15 0.12", "16 0.1", "17 -0.15", "18 0.09", "19 0.1", "2 -0.57", "20 0.54", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.57", "32 0.36", "33 0.36", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.66", "40 0.15", "41 0.15", "5 -0.99", "6 -0.55", "7 0.27", "9 0.3" } }, { 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 { 34, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "5 4 7 8 9 10 rings", "6 12 13 14 15 16 17 rings", "6 18 19 21 22 23 24 rings", "7 1 6 15 16 18 19 20 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }