PC-Compounds ::= { { id { id cid 60326222 }, 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 }, element { s, f, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 22, 22, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 5, 6, 21, 27, 25, 8, 14, 20, 20, 22, 44, 9, 10, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 13, 35, 36, 37, 38, 15, 16, 17, 39, 18, 40, 19, 41, 19, 42, 20, 23, 24, 23, 25, 43, 26, 45, 26, 46, 47, 48, 49 }, order { double, double, single, single, single, single, single, 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, single, single, double, single, double, 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, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 62309, 10, -4 }, { 2583, 10, -3 }, { -47113, 10, -4 }, { 13704, 10, -4 }, { 75675, 10, -4 }, { 56087, 10, -4 }, { 152, 10, -2 }, { -55155, 10, -4 }, { -62885, 10, -4 }, { -6455, 10, -3 }, { -72401, 10, -4 }, { -74067, 10, -4 }, { -81775, 10, -4 }, { -33573, 10, -4 }, { -26577, 10, -4 }, { -26781, 10, -4 }, { -12789, 10, -4 }, { -12993, 10, -4 }, { -5996, 10, -4 }, { 8377, 10, -4 }, { 51439, 10, -4 }, { 29084, 10, -4 }, { 37763, 10, -4 }, { 56435, 10, -4 }, { 34079, 10, -4 }, { 47755, 10, -4 }, { 62919, 10, -4 }, { -48923, 10, -4 }, { -55934, 10, -4 }, { -68526, 10, -4 }, { -70284, 10, -4 }, { -58698, 10, -4 }, { -78285, 10, -4 }, { -66594, 10, -4 }, { -6836, 10, -3 }, { -8111, 10, -3 }, { -87974, 10, -4 }, { -88591, 10, -4 }, { -3182, 10, -3 }, { -32068, 10, -4 }, { -753, 10, -3 }, { -8221, 10, -4 }, { 34403, 10, -4 }, { 9911, 10, -4 }, { 6704, 10, -3 }, { 51638, 10, -4 }, { 6958, 10, -3 }, { 5287, 10, -3 }, { 66807, 10, -4 } }, y { { -13004, 10, -4 }, { 32489, 10, -4 }, { -2389, 10, -4 }, { -16687, 10, -4 }, { -9014, 10, -4 }, { -24763, 10, -4 }, { 6725, 10, -4 }, { -836, 10, -4 }, { 12317, 10, -4 }, { -1281, 10, -3 }, { 13981, 10, -4 }, { -11149, 10, -4 }, { 2007, 10, -4 }, { -3148, 10, -4 }, { -14504, 10, -4 }, { 7432, 10, -4 }, { -1528, 10, -3 }, { 6656, 10, -4 }, { -47, 10, -2 }, { -5515, 10, -4 }, { 488, 10, -4 }, { 9027, 10, -4 }, { -1755, 10, -4 }, { 1351, 10, -3 }, { 2205, 10, -3 }, { 24291, 10, -4 }, { -15419, 10, -4 }, { -571, 10, -4 }, { 20781, 10, -4 }, { 1268, 10, -3 }, { -14083, 10, -4 }, { -22013, 10, -4 }, { 23139, 10, -4 }, { 15161, 10, -4 }, { -11463, 10, -4 }, { -19539, 10, -4 }, { 3202, 10, -4 }, { 1707, 10, -4 }, { -22771, 10, -4 }, { 16354, 10, -4 }, { -24201, 10, -4 }, { 14983, 10, -4 }, { -12007, 10, -4 }, { 15271, 10, -4 }, { 15488, 10, -4 }, { 34433, 10, -4 }, { -2383, 10, -3 }, { -17669, 10, -4 }, { -6364, 10, -4 } }, z { { -4246, 10, -4 }, { 3019, 10, -4 }, { 11188, 10, -4 }, { 2291, 10, -4 }, { -5, 10, -3 }, { 1671, 10, -4 }, { 2846, 10, -4 }, { -455, 10, -4 }, { 367, 10, -4 }, { -1831, 10, -4 }, { -11437, 10, -4 }, { -13635, 10, -4 }, { -12828, 10, -4 }, { 9263, 10, -4 }, { 13346, 10, -4 }, { 3222, 10, -4 }, { 11387, 10, -4 }, { 1264, 10, -4 }, { 5345, 10, -4 }, { 329, 10, -3 }, { -2087, 10, -4 }, { 1231, 10, -4 }, { -497, 10, -4 }, { -1949, 10, -4 }, { 1367, 10, -4 }, { -222, 10, -4 }, { -21857, 10, -4 }, { -9515, 10, -4 }, { 768, 10, -4 }, { 9778, 10, -4 }, { 7443, 10, -4 }, { -299, 10, -3 }, { -10171, 10, -4 }, { -20668, 10, -4 }, { -22998, 10, -4 }, { -13905, 10, -4 }, { -21784, 10, -4 }, { -4237, 10, -4 }, { 18061, 10, -4 }, { -5, 10, -4 }, { 14688, 10, -4 }, { -3817, 10, -4 }, { -852, 10, -4 }, { 4349, 10, -4 }, { -3233, 10, -4 }, { -129, 10, -4 }, { -23895, 10, -4 }, { -2548, 10, -3 }, { -26554, 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 "0398814E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 685767, 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 { 40615, 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 { "10029044 110 15719974535331627886", "10066227 49 17846221007701919639", "10258939 38 11887681645293327370", "10554248 39 18412552028351002100", "10763959 59 18113620109578637405", "10835480 77 18335985388836243416", "11186622 174 18410573989916085858", "11386260 185 18412265064691430404", "11409948 41 17988072280146334575", "11719270 70 17775284949957856030", "12082328 90 18272086107342221045", "12236239 1 17632583751014571761", "12645989 146 18343025484141378068", "12838862 33 18412822509171127618", "13533116 47 18202006547170129912", "13668630 136 17632582621649500942", "13685833 64 11095888181162561913", "13914758 101 18410292489158852953", "14251757 52 15430324650296475446", "15064986 266 18408321087393181223", "15142383 8 17894629267132094624", "15183329 4 18334576815223609427", "1577012 14 17632309972688262889", "18335252 114 18411131437821462621", "190975 80 10735869573972975213", "21033648 29 17822846601834232768", "21279426 13 18334862735670799993", "21315759 40 17131837568649983635", "21521239 73 18201719561070000087", "21521721 280 8430311333933924492", "21623969 137 9727640518190064545", "21792934 111 18410003340020135736", "221357 26 18408886222482785784", "2215653 11 18408328787156362450", "23081809 10 17203059542345720017", "23559900 14 18335985371270953832", "23576562 1 18264781032916293886", "249057 25 17632027402410528385", "249057 3 18343582953748450998", "2838139 119 18408322190434800873", "29717793 49 18272655640768421724", "3004659 81 18114471102668461170", "3014965 18 18408042892658343322", "335352 9 18409733959280771254", "3633792 109 18410573963766305417", "4073 2 17895761823605542802", "4144715 1 17242186862042832473", "5283156 175 17561366171539929839", "54076057 255 15647344056479782540", "5758199 1 7925624501568021316", "58902169 19 18131063866349255877", "59682541 35 11167930360610636390", "59682541 52 18408325462909892422", "59755656 215 18114181908638812394", "9953998 17 10087640421492786191" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52376, 10, -2 }, { 243, 10, -1 }, { 235, 10, -2 }, { 121, 10, -2 }, { 1719, 10, -2 }, { 94, 10, -2 }, { 4, 10, -1 }, { -248, 10, -2 }, { 11, 10, 0 }, { -333, 10, -2 }, { -1, 10, -2 }, { 68, 10, -2 }, { -49, 10, -2 }, { 136, 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 { 1102603, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2965, 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, 42, 92, 86, 72, 36, 98, 67, 62, 16, 18, 74, 60, 73, 94, 95, 50, 91, 75, 85, 21, 26, 47, 32, 64, 13, 7, 87, 97, 68, 63, 31, 22, 52, 10, 58, 45, 96, 43, 2, 100, 69, 66, 101, 48, 28, 59, 54, 17, 11, 34, 39, 57, 6, 25, 30, 29, 77, 81, 90, 49, 82, 46, 9, 27, 44, 8, 70, 15, 99, 14, 56, 3, 65, 40, 38, 20, 61, 19, 80, 89, 23, 84, 41, 55, 12, 78, 79, 37, 76, 35, 24, 93, 33, 53, 83, 71, 51, 4, 88, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 1.2", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.19", "20 0.54", "21 -0.01", "22 0.12", "23 -0.15", "24 -0.15", "25 0.19", "26 -0.15", "27 0.11", "3 -0.36", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "5 -0.65", "6 -0.65", "7 -0.55", "8 0.28" } }, { 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 { 72, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 14 15 16 17 18 19 rings", "6 21 22 23 24 25 26 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 27, 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 } } }