PC-Compounds ::= { { id { id cid 60192329 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { s, s, f, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 37, 37 }, aid2 { 4, 5, 9, 25, 25, 32, 38, 22, 53, 23, 28, 35, 14, 15, 16, 19, 23, 18, 21, 46, 23, 31, 52, 14, 15, 16, 17, 39, 40, 41, 42, 43, 44, 18, 20, 19, 22, 45, 21, 24, 26, 47, 48, 27, 49, 29, 28, 50, 28, 51, 30, 54, 32, 55, 33, 34, 56, 36, 57, 37, 58, 59, 60, 61, 38, 62, 38, 63 }, order { double, double, single, single, 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, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 19, above 10, top 18, bottom 22, below 45, parity clockwise, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 31193, 10, -4 }, { 3359, 10, -3 }, { -80667, 10, -4 }, { 24895, 10, -4 }, { 39337, 10, -4 }, { -2161, 10, -3 }, { -25187, 10, -4 }, { 35701, 10, -4 }, { 19485, 10, -4 }, { -14727, 10, -4 }, { -605, 10, -4 }, { -37843, 10, -4 }, { 8356, 10, -4 }, { 796, 10, -3 }, { 22202, 10, -4 }, { -175, 10, -3 }, { 8147, 10, -4 }, { -2744, 10, -4 }, { -15068, 10, -4 }, { 17051, 10, -4 }, { 11351, 10, -4 }, { -16385, 10, -4 }, { -25993, 10, -4 }, { 29235, 10, -4 }, { 41117, 10, -4 }, { 17375, 10, -4 }, { 35351, 10, -4 }, { 29515, 10, -4 }, { 53877, 10, -4 }, { 57521, 10, -4 }, { -48783, 10, -4 }, { 47409, 10, -4 }, { -59948, 10, -4 }, { -48389, 10, -4 }, { 29224, 10, -4 }, { -70716, 10, -4 }, { -59157, 10, -4 }, { -7032, 10, -3 }, { -1049, 10, -4 }, { 10444, 10, -4 }, { 31023, 10, -4 }, { 23661, 10, -4 }, { 1544, 10, -4 }, { -2797, 10, -4 }, { -23509, 10, -4 }, { -696, 10, -3 }, { -23414, 10, -4 }, { -6792, 10, -4 }, { 33965, 10, -4 }, { 1228, 10, -3 }, { 44765, 10, -4 }, { -38871, 10, -4 }, { -22426, 10, -4 }, { 60309, 10, -4 }, { 67072, 10, -4 }, { 47475, 10, -4 }, { -60382, 10, -4 }, { -39906, 10, -4 }, { 35529, 10, -4 }, { 19518, 10, -4 }, { 28474, 10, -4 }, { -79411, 10, -4 }, { -5884, 10, -3 } }, y { { 25919, 10, -4 }, { 487, 10, -2 }, { 15315, 10, -4 }, { 35595, 10, -4 }, { 15225, 10, -4 }, { -29847, 10, -4 }, { 22026, 10, -4 }, { -5613, 10, -3 }, { 19314, 10, -4 }, { 1763, 10, -4 }, { -3215, 10, -3 }, { 2574, 10, -4 }, { 3416, 10, -4 }, { 10585, 10, -4 }, { 10079, 10, -4 }, { 8507, 10, -4 }, { -12051, 10, -4 }, { -18818, 10, -4 }, { -13066, 10, -4 }, { -21345, 10, -4 }, { -3398, 10, -3 }, { -16726, 10, -4 }, { 9758, 10, -4 }, { -20626, 10, -4 }, { 34863, 10, -4 }, { -45828, 10, -4 }, { -32404, 10, -4 }, { -4481, 10, -3 }, { 33046, 10, -4 }, { 43146, 10, -4 }, { 5828, 10, -4 }, { 52296, 10, -4 }, { -2522, 10, -4 }, { 17382, 10, -4 }, { -68534, 10, -4 }, { 681, 10, -4 }, { 20585, 10, -4 }, { 12233, 10, -4 }, { 16388, 10, -4 }, { 4435, 10, -4 }, { 3857, 10, -4 }, { 1559, 10, -3 }, { 6049, 10, -4 }, { 19394, 10, -4 }, { -17217, 10, -4 }, { -39569, 10, -4 }, { -10011, 10, -4 }, { -1629, 10, -3 }, { -11097, 10, -4 }, { -5516, 10, -3 }, { -3176, 10, -3 }, { -6143, 10, -4 }, { -31954, 10, -4 }, { 24872, 10, -4 }, { 4367, 10, -3 }, { 60922, 10, -4 }, { -11554, 10, -4 }, { 24108, 10, -4 }, { -76458, 10, -4 }, { -69215, 10, -4 }, { -70397, 10, -4 }, { -5816, 10, -4 }, { 29548, 10, -4 } }, z { { -14426, 10, -4 }, { 3857, 10, -4 }, { -23743, 10, -4 }, { -23201, 10, -4 }, { -19872, 10, -4 }, { 315, 10, -2 }, { 9779, 10, -4 }, { -14763, 10, -4 }, { -3957, 10, -4 }, { 13975, 10, -4 }, { 7509, 10, -4 }, { 9114, 10, -4 }, { 571, 10, -3 }, { -8026, 10, -4 }, { 7587, 10, -4 }, { 16159, 10, -4 }, { 4714, 10, -4 }, { 9651, 10, -4 }, { 15809, 10, -4 }, { -1204, 10, -4 }, { 872, 10, -4 }, { 30573, 10, -4 }, { 10767, 10, -4 }, { -8273, 10, -4 }, { -286, 10, -3 }, { -3531, 10, -4 }, { -12737, 10, -4 }, { -10354, 10, -4 }, { 2003, 10, -4 }, { 11369, 10, -4 }, { 716, 10, -4 }, { 13307, 10, -4 }, { 257, 10, -4 }, { -7088, 10, -4 }, { -12014, 10, -4 }, { -8009, 10, -4 }, { -15355, 10, -4 }, { -15816, 10, -4 }, { -10212, 10, -4 }, { -16745, 10, -4 }, { 592, 10, -3 }, { 16936, 10, -4 }, { 2633, 10, -3 }, { 15651, 10, -4 }, { 10201, 10, -4 }, { 10108, 10, -4 }, { 35622, 10, -4 }, { 35846, 10, -4 }, { -10398, 10, -4 }, { -1473, 10, -4 }, { -1814, 10, -3 }, { 14212, 10, -4 }, { 40957, 10, -4 }, { -988, 10, -4 }, { 16431, 10, -4 }, { 19821, 10, -4 }, { 6289, 10, -4 }, { -736, 10, -3 }, { -16181, 10, -4 }, { -17044, 10, -4 }, { -1246, 10, -4 }, { -8369, 10, -4 }, { -2148, 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 "0396764900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 959706, 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 { 76326, 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 { "10290309 65 17980783824156448344", "10305334 12 17386836387089863008", "10653451 467 18334287635898664780", "10673678 19 18340200894472216817", "11115154 58 17905332819112289533", "11297750 10 17391686251255031515", "11331351 85 17405725683090033512", "11720765 8 18196085543208696551", "11763715 3 16915952751077029738", "12788726 201 16892034898813306298", "13540713 4 18041864877423273083", "13540713 5 17845101671290907041", "13692114 37 18191581067429486653", "14068700 675 17627501645511016483", "15082195 135 18411983520641307971", "15324884 4 17823726155681525163", "15439362 3 18411134719255318621", "15775530 1 17971223466840608107", "15950262 2 15433175761525924534", "16114785 44 17766552830494224532", "16988056 13 18263924337016858940", "19304144 158 18188478195031271941", "19304671 126 17971450942169861885", "19319366 153 18201433722374660773", "20554085 129 18129084788189902456", "20775438 99 18409437095146842375", "21304303 282 17910381024887325182", "21859007 373 18190179173378292532", "22182313 1 17898037787005241187", "23522609 53 17560816403305741377", "23559900 14 18338240353855897987", "23569943 247 13824850667264922404", "24771293 8 18197497316893453442", "24941158 1 18191846977518485797", "25025965 108 16480553818133026108", "376196 1 18189054351127731992", "4015057 19 18120395175648645898", "4017518 198 18339650044528462780", "4046055 25 17691131426771137662", "4366758 6 18270953670031755216", "44802255 64 17977397345338053388", "45266715 3 18272660077760439004", "46194498 28 18261669269397582695", "5080951 261 17127900393820796430", "508180 173 17682685017365050681", "6004065 56 18339640028269134566", "6669772 16 18342177820721515349", "6695519 79 18053688024514065203", "6700243 42 16765096324462951742", "9981440 41 18193279812899233681" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73318, 10, -2 }, { 1459, 10, -2 }, { 906, 10, -2 }, { 221, 10, -2 }, { 2789, 10, -2 }, { 1122, 10, -2 }, { 71, 10, -2 }, { -1868, 10, -2 }, { -743, 10, -2 }, { -1945, 10, -2 }, { -256, 10, -2 }, { 147, 10, -2 }, { 28, 10, -2 }, { 504, 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 { 1586185, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4077, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 34, 57, 47, 66, 46, 11, 80, 65, 42, 18, 49, 75, 62, 14, 79, 51, 63, 74, 45, 30, 33, 16, 60, 76, 77, 12, 58, 35, 73, 29, 59, 56, 82, 24, 9, 72, 40, 37, 31, 38, 21, 36, 32, 70, 25, 15, 50, 39, 8, 3, 43, 28, 67, 78, 5, 22, 64, 23, 71, 7, 27, 69, 13, 61, 26, 20, 81, 54, 17, 6, 19, 68, 10, 41, 52, 55, 2, 53, 48, 4, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 1.5", "10 -0.66", "11 0.03", "12 -0.55", "13 0.16", "14 0.31", "15 0.31", "16 0.3", "17 -0.16", "18 -0.33", "19 0.48", "2 -0.08", "21 -0.15", "22 0.28", "23 0.69", "24 -0.15", "25 -0.02", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.19", "30 -0.15", "31 0.12", "32 -0.11", "33 -0.15", "34 -0.15", "35 0.28", "36 -0.15", "37 -0.15", "38 0.19", "4 -0.65", "46 0.27", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.37", "53 0.4", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.68", "62 0.15", "63 0.15", "7 -0.57", "8 -0.36", "9 -0.75" } }, { 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 { 82, 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 { "15", "1 11 cation", "1 11 donor", "1 12 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "4 9 13 14 15 rings", "5 11 17 18 20 21 rings", "5 2 25 29 30 32 rings", "6 10 13 16 17 18 19 rings", "6 20 21 24 26 27 28 rings", "6 31 33 34 36 37 38 rings" } } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }