PC-Compounds ::= { { id { id cid 53119113 }, 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 }, element { br, s, s, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 22, 4, 5, 7, 16, 16, 22, 15, 12, 13, 15, 17, 39, 10, 11, 14, 28, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 15, 37, 38, 18, 19, 20, 40, 21, 41, 23, 24, 42, 43, 44, 22, 45, 25, 46, 26, 47, 27, 48, 27, 49, 50 }, order { single, double, double, 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, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 17, above 8, top 19, bottom 20, below 40, 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 }, conformers { { x { { 51461, 10, -4 }, { 45158, 10, -4 }, { 47506, 10, -4 }, { 5341, 10, -3 }, { 46281, 10, -4 }, { -23753, 10, -4 }, { 28723, 10, -4 }, { -36525, 10, -4 }, { 151, 10, -4 }, { 5638, 10, -4 }, { 10556, 10, -4 }, { 19091, 10, -4 }, { 2393, 10, -3 }, { -12993, 10, -4 }, { -24742, 10, -4 }, { 47499, 10, -4 }, { -4931, 10, -3 }, { 49351, 10, -4 }, { -51553, 10, -4 }, { -605, 10, -2 }, { 50795, 10, -4 }, { 49993, 10, -4 }, { -46583, 10, -4 }, { -58591, 10, -4 }, { -48648, 10, -4 }, { -60658, 10, -4 }, { -55686, 10, -4 }, { -1532, 10, -4 }, { 6867, 10, -4 }, { -1406, 10, -4 }, { 6965, 10, -4 }, { 11988, 10, -4 }, { 22583, 10, -4 }, { 17911, 10, -4 }, { 2296, 10, -3 }, { 31152, 10, -4 }, { -12413, 10, -4 }, { -15183, 10, -4 }, { -36131, 10, -4 }, { -49038, 10, -4 }, { 4965, 10, -3 }, { -61161, 10, -4 }, { -58752, 10, -4 }, { -70219, 10, -4 }, { 52341, 10, -4 }, { -41195, 10, -4 }, { -62531, 10, -4 }, { -44809, 10, -4 }, { -66143, 10, -4 }, { -57303, 10, -4 } }, y { { 42387, 10, -4 }, { -12517, 10, -4 }, { 11301, 10, -4 }, { -18678, 10, -4 }, { -16391, 10, -4 }, { -14096, 10, -4 }, { -13595, 10, -4 }, { -13504, 10, -4 }, { -18853, 10, -4 }, { -5054, 10, -4 }, { -26507, 10, -4 }, { -6218, 10, -4 }, { -27341, 10, -4 }, { -17536, 10, -4 }, { -14878, 10, -4 }, { 4949, 10, -4 }, { -10927, 10, -4 }, { 14763, 10, -4 }, { 3887, 10, -4 }, { -17442, 10, -4 }, { 2767, 10, -3 }, { 27226, 10, -4 }, { 13096, 10, -4 }, { 833, 10, -3 }, { 26751, 10, -4 }, { 21983, 10, -4 }, { 31194, 10, -4 }, { -24602, 10, -4 }, { 1101, 10, -4 }, { 219, 10, -4 }, { -36645, 10, -4 }, { -21497, 10, -4 }, { 3896, 10, -4 }, { -11522, 10, -4 }, { -33207, 10, -4 }, { -32352, 10, -4 }, { -9579, 10, -4 }, { -26905, 10, -4 }, { -13817, 10, -4 }, { -15771, 10, -4 }, { 12812, 10, -4 }, { -13158, 10, -4 }, { -28201, 10, -4 }, { -16051, 10, -4 }, { 36763, 10, -4 }, { 993, 10, -3 }, { 1257, 10, -4 }, { 33922, 10, -4 }, { 25444, 10, -4 }, { 41823, 10, -4 } }, z { { -17547, 10, -4 }, { 4902, 10, -4 }, { -11983, 10, -4 }, { -5259, 10, -4 }, { 18795, 10, -4 }, { 11612, 10, -4 }, { 151, 10, -4 }, { -7795, 10, -4 }, { -2127, 10, -4 }, { 1732, 10, -4 }, { -10408, 10, -4 }, { 8836, 10, -4 }, { -3116, 10, -4 }, { -9779, 10, -4 }, { -604, 10, -4 }, { 3919, 10, -4 }, { -1578, 10, -4 }, { 13405, 10, -4 }, { 558, 10, -4 }, { -9678, 10, -4 }, { 7544, 10, -4 }, { -6201, 10, -4 }, { -8663, 10, -4 }, { 11751, 10, -4 }, { -6692, 10, -4 }, { 13723, 10, -4 }, { 4502, 10, -4 }, { 7084, 10, -4 }, { -7277, 10, -4 }, { 826, 10, -3 }, { -12538, 10, -4 }, { -20072, 10, -4 }, { 11013, 10, -4 }, { 18359, 10, -4 }, { 6093, 10, -4 }, { -9645, 10, -4 }, { -17302, 10, -4 }, { -15062, 10, -4 }, { -17948, 10, -4 }, { 8273, 10, -4 }, { 24047, 10, -4 }, { -19748, 10, -4 }, { -10776, 10, -4 }, { -4821, 10, -4 }, { 13218, 10, -4 }, { -1755, 10, -3 }, { 19, 10, -1 }, { -13889, 10, -4 }, { 22435, 10, -4 }, { 6033, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032A888900000001" }, { 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 { 460795, 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 { 40614, 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 { "100830 2 18411710893287314237", "10763959 59 18342461387949010662", "10904742 38 17533759526443123325", "11070050 100 16805319977284407936", "11101153 10 18339920541378685093", "11796584 16 9367084245588060798", "11991303 11 16916779743035490623", "12422481 6 17822287959632750893", "12975358 362 18127148389801291609", "13167372 99 18411978049042682250", "13383661 66 11021528261432406581", "13561361 72 18115017507569926836", "14202776 33 17774430707359895463", "14251764 75 18337398256951313268", "14429114 114 18269269234791287848", "14790565 3 18412543249242332022", "14951699 99 18041290962244186724", "15183329 4 18413105065440639505", "15406563 185 18054250970384399252", "16067690 210 17894625925099581865", "16110190 28 18410858725105796617", "16708801 149 18341604867916479633", "18393751 57 18335427842637339811", "20058555 10 18411699885591699909", "20691028 202 18129101122430485809", "20775438 99 11455886958567797932", "21302155 148 18411419510042123645", "21599406 157 14117791444795366305", "22122407 14 18261680371402908472", "23559900 14 17915176815245743383", "2748736 6 18342166769923864209", "2838139 119 18341888550706144919", "34797466 226 15912484756824912802", "4197921 191 18336262452859993701", "437795 96 17826223004818198661", "5104073 3 18187362138239867355", "5364581 5 18334585663679425305", "550186 72 17689999354785326111", "57724786 102 18335419088918594302", "6677587 24 15122930950810497712" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54172, 10, -2 }, { 1933, 10, -2 }, { 458, 10, -2 }, { 143, 10, -2 }, { 1061, 10, -2 }, { 343, 10, -2 }, { -12, 10, -2 }, { 1434, 10, -2 }, { -121, 10, -2 }, { -311, 10, -2 }, { 131, 10, -2 }, { -77, 10, -2 }, { 5, 10, -1 }, { -295, 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 { 109221, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3199, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 15, 37, 59, 21, 3, 77, 25, 9, 18, 29, 54, 68, 64, 67, 72, 36, 44, 27, 43, 17, 55, 56, 13, 24, 63, 6, 81, 65, 61, 76, 50, 14, 4, 82, 69, 35, 16, 79, 20, 52, 84, 22, 2, 10, 83, 47, 57, 85, 23, 73, 66, 31, 70, 7, 74, 62, 12, 58, 8, 38, 86, 32, 19, 53, 46, 41, 5, 71, 39, 34, 49, 33, 40, 42, 75, 51, 80, 48, 26, 28, 11, 78, 60, 45 } } } } }, 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 { "31", "1 -0.06", "12 0.36", "13 0.36", "14 0.06", "15 0.57", "16 -0.02", "17 0.44", "18 -0.15", "19 -0.14", "2 1.5", "21 -0.15", "22 0.1", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.08", "39 0.37", "4 -0.65", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "6 -0.57", "7 -0.85", "8 -0.73" } }, { 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 { 82, 10, -1 } }, { 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 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "5 3 16 18 21 22 rings", "6 19 23 24 25 26 27 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 27, 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 } } }