PC-Compounds ::= { { id { id cid 3384265 }, 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, 45, 46, 47, 48, 49, 50, 51, 52 }, element { o, o, n, n, n, c, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 12, 24, 29, 8, 14, 16, 14, 39, 40, 21, 7, 8, 12, 13, 15, 30, 9, 10, 31, 32, 11, 33, 34, 12, 35, 36, 14, 21, 17, 18, 19, 20, 22, 37, 23, 38, 25, 41, 26, 42, 24, 43, 24, 44, 27, 45, 27, 46, 28, 47, 48, 49, 50, 51, 52 }, order { double, single, single, single, single, single, single, single, single, triple, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 13, bottom 15, below 30, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 20517, 10, -4 }, { 56821, 10, -4 }, { -15612, 10, -4 }, { -16149, 10, -4 }, { 14994, 10, -4 }, { 3228, 10, -4 }, { 11525, 10, -4 }, { -9371, 10, -4 }, { -17052, 10, -4 }, { -8107, 10, -4 }, { 1242, 10, -4 }, { 935, 10, -3 }, { 3418, 10, -4 }, { -9386, 10, -4 }, { 23745, 10, -4 }, { -28819, 10, -4 }, { 36493, 10, -4 }, { 21961, 10, -4 }, { -39945, 10, -4 }, { -30601, 10, -4 }, { 9821, 10, -4 }, { 47638, 10, -4 }, { 33105, 10, -4 }, { 45944, 10, -4 }, { -52804, 10, -4 }, { -4346, 10, -3 }, { -54561, 10, -4 }, { -68309, 10, -4 }, { 54373, 10, -4 }, { 14943, 10, -4 }, { -24333, 10, -4 }, { -22653, 10, -4 }, { -14259, 10, -4 }, { -2286, 10, -4 }, { 8089, 10, -4 }, { -4286, 10, -4 }, { 37957, 10, -4 }, { 12047, 10, -4 }, { -11687, 10, -4 }, { -25642, 10, -4 }, { -38703, 10, -4 }, { -22022, 10, -4 }, { 57613, 10, -4 }, { 31072, 10, -4 }, { -61373, 10, -4 }, { -44698, 10, -4 }, { -75493, 10, -4 }, { -71503, 10, -4 }, { -68678, 10, -4 }, { 64125, 10, -4 }, { 49157, 10, -4 }, { 49165, 10, -4 } }, y { { -28147, 10, -4 }, { 7166, 10, -4 }, { 1426, 10, -4 }, { 2482, 10, -3 }, { 31573, 10, -4 }, { -12927, 10, -4 }, { -1152, 10, -4 }, { -11313, 10, -4 }, { -23138, 10, -4 }, { -34752, 10, -4 }, { -3854, 10, -3 }, { -26595, 10, -4 }, { 11705, 10, -4 }, { 12798, 10, -4 }, { 1092, 10, -4 }, { 3016, 10, -4 }, { -253, 10, -4 }, { 4449, 10, -4 }, { 1336, 10, -4 }, { 6236, 10, -4 }, { 22691, 10, -4 }, { 1792, 10, -4 }, { 6491, 10, -4 }, { 5164, 10, -4 }, { 2871, 10, -4 }, { 7773, 10, -4 }, { 6091, 10, -4 }, { 7735, 10, -4 }, { 1059, 10, -3 }, { -3702, 10, -4 }, { -26559, 10, -4 }, { -20253, 10, -4 }, { -43362, 10, -4 }, { -31891, 10, -4 }, { -46365, 10, -4 }, { -42317, 10, -4 }, { -2867, 10, -4 }, { 5527, 10, -4 }, { 32814, 10, -4 }, { 25722, 10, -4 }, { -118, 10, -3 }, { 7574, 10, -4 }, { 746, 10, -4 }, { 9086, 10, -4 }, { 1549, 10, -4 }, { 10299, 10, -4 }, { 1388, 10, -4 }, { 18164, 10, -4 }, { 4859, 10, -4 }, { 11808, 10, -4 }, { 20183, 10, -4 }, { 2541, 10, -4 } }, z { { 14375, 10, -4 }, { -1993, 10, -3 }, { 3917, 10, -4 }, { 11476, 10, -4 }, { 26584, 10, -4 }, { 836, 10, -3 }, { 13122, 10, -4 }, { 3722, 10, -4 }, { -2014, 10, -4 }, { -6175, 10, -4 }, { 5091, 10, -4 }, { 9436, 10, -4 }, { 14554, 10, -4 }, { 9978, 10, -4 }, { 421, 10, -3 }, { -1406, 10, -4 }, { 9566, 10, -4 }, { -9152, 10, -4 }, { 686, 10, -3 }, { -14875, 10, -4 }, { 21206, 10, -4 }, { 1431, 10, -4 }, { -17289, 10, -4 }, { -11998, 10, -4 }, { 1677, 10, -4 }, { -20057, 10, -4 }, { -11781, 10, -4 }, { -17325, 10, -4 }, { -33564, 10, -4 }, { 23272, 10, -4 }, { 5447, 10, -4 }, { -10966, 10, -4 }, { -902, 10, -3 }, { -15033, 10, -4 }, { 165, 10, -3 }, { 13759, 10, -4 }, { 20008, 10, -4 }, { -13461, 10, -4 }, { 1578, 10, -3 }, { 8116, 10, -4 }, { 17362, 10, -4 }, { -21416, 10, -4 }, { 561, 10, -3 }, { -27623, 10, -4 }, { 8229, 10, -4 }, { -30555, 10, -4 }, { -12027, 10, -4 }, { -16413, 10, -4 }, { -27887, 10, -4 }, { -38392, 10, -4 }, { -34429, 10, -4 }, { -38861, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0033A3C900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 975473, 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 { 50787, 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 { "10165383 225 18334582347610958893", "10190108 129 18199209359898850161", "10674148 151 17274557429098827834", "10693767 8 17702931553196081663", "10906281 52 17845933064952691768", "11445158 3 17467121622037885905", "11578080 2 18119804970402547348", "117089 54 16269938225294083991", "11796584 16 13758356683049609613", "12293681 160 18341621421083668816", "12788726 201 18130517327223103712", "12895836 83 18041566952336534204", "12895837 130 17170697737350160372", "13140716 1 18125415730666764707", "13149001 5 18128257976761810616", "133893 2 17827655659556677250", "13540713 4 17912356825417179571", "13540713 5 17981889644658295489", "13911987 19 18334585654509254997", "14114211 68 18335428936962502407", "14713325 29 17387712710357129106", "14790565 3 18271813358943075345", "14863182 85 18056455293191445058", "14931854 50 18342465802995646940", "15082195 135 17970884740736046485", "15475509 8 17346049882977295697", "15849732 13 17895462641106353074", "15961568 22 16950281772202490573", "17492 54 18410014329564637521", "1813 80 17346593058537360737", "18393751 57 12035738660106680612", "19319366 153 18336252458334647523", "19958102 18 18339659849654034598", "20465049 17 18130781291966301687", "20511986 3 18114177597361896764", "20771845 171 18041834022388936343", "20775438 99 17486746822155583166", "21344244 181 17561084734785948359", "22182313 1 17982724474478383875", "22393880 68 18129080351999634535", "23559900 14 18272654602024769832", "23569943 247 16915397510600818151", "25147074 1 18054508006880046385", "2838139 119 16660636362665549460", "34797466 226 17095799924541611725", "3633792 109 18262241015586379324", "404807 14 14905406696705973884", "4058900 60 18115311060242028283", "44802255 64 17606147145641117590", "46194498 28 17823971230884326535", "465052 167 10807928306071955813", "56616090 13 16515974773620322252", "58260988 114 12749586569024803812", "633830 44 17916850422830841929", "6669772 16 18128232658093079248" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57012, 10, -2 }, { 1162, 10, -2 }, { 324, 10, -2 }, { 245, 10, -2 }, { 616, 10, -2 }, { 352, 10, -2 }, { -8, 10, -1 }, { -641, 10, -2 }, { -105, 10, -1 }, { -52, 10, -2 }, { 136, 10, -2 }, { -242, 10, -2 }, { -2, 10, 0 }, { -53, 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 { 1246822, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3041, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.57", "11 0.06", "12 0.49", "13 -0.07", "14 0.2", "15 -0.14", "16 0.1", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.49", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.14", "28 0.14", "29 0.28", "3 -0.3", "37 0.15", "38 0.15", "39 0.4", "4 -0.9", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.56", "6 -0.12", "7 0.42", "8 -0.04", "9 0.14" } }, { 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 { 4, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "1 5 acceptor", "6 15 17 18 22 23 24 rings", "6 16 19 20 25 26 27 rings", "6 3 6 7 8 13 14 rings", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 29, 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 10 } } }