PC-Compounds ::= { { id { id cid 53488284 }, 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 }, element { s, s, o, o, o, o, 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, 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, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 22, 22, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 34 }, aid2 { 3, 4, 9, 18, 24, 27, 17, 21, 25, 23, 25, 33, 34, 12, 14, 17, 24, 44, 24, 26, 13, 17, 35, 15, 36, 37, 16, 38, 39, 16, 40, 41, 42, 43, 19, 20, 21, 45, 22, 46, 23, 23, 47, 48, 49, 27, 28, 50, 29, 30, 31, 51, 32, 52, 33, 53, 33, 54, 55, 56, 57 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 17, bottom 13, below 35, parity counterclockwise, 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 }, conformers { { x { { -26449, 10, -4 }, { 22042, 10, -4 }, { -18941, 10, -4 }, { -27797, 10, -4 }, { 5326, 10, -4 }, { -61388, 10, -4 }, { -79692, 10, -4 }, { 90269, 10, -4 }, { -20591, 10, -4 }, { 4973, 10, -4 }, { 28813, 10, -4 }, { -15295, 10, -4 }, { -19134, 10, -4 }, { -28234, 10, -4 }, { -16903, 10, -4 }, { -20044, 10, -4 }, { -485, 10, -4 }, { -42602, 10, -4 }, { -44677, 10, -4 }, { -53282, 10, -4 }, { -57486, 10, -4 }, { -66159, 10, -4 }, { -67939, 10, -4 }, { 18575, 10, -4 }, { -75467, 10, -4 }, { 40303, 10, -4 }, { 38633, 10, -4 }, { 53134, 10, -4 }, { 63049, 10, -4 }, { 55699, 10, -4 }, { 7553, 10, -3 }, { 68179, 10, -4 }, { 78094, 10, -4 }, { 99945, 10, -4 }, { -19178, 10, -4 }, { -13736, 10, -4 }, { -29794, 10, -4 }, { -30113, 10, -4 }, { -37834, 10, -4 }, { -6512, 10, -4 }, { -23101, 10, -4 }, { -25359, 10, -4 }, { -10639, 10, -4 }, { -1176, 10, -4 }, { -36643, 10, -4 }, { -51729, 10, -4 }, { -74419, 10, -4 }, { -77733, 10, -4 }, { -81141, 10, -4 }, { 45936, 10, -4 }, { 61363, 10, -4 }, { 48149, 10, -4 }, { 82763, 10, -4 }, { 70125, 10, -4 }, { 109022, 10, -4 }, { 9668, 10, -3 }, { 102628, 10, -4 } }, y { { 7781, 10, -4 }, { -28612, 10, -4 }, { -4101, 10, -4 }, { 18687, 10, -4 }, { 14785, 10, -4 }, { -25533, 10, -4 }, { -9944, 10, -4 }, { 10378, 10, -4 }, { 14024, 10, -4 }, { -8296, 10, -4 }, { -4316, 10, -4 }, { 4156, 10, -4 }, { 7349, 10, -4 }, { 25383, 10, -4 }, { 21946, 10, -4 }, { 31772, 10, -4 }, { 4359, 10, -4 }, { 2835, 10, -4 }, { -10075, 10, -4 }, { 11928, 10, -4 }, { -13487, 10, -4 }, { 8219, 10, -4 }, { -4586, 10, -4 }, { -12034, 10, -4 }, { -23215, 10, -4 }, { -11982, 10, -4 }, { -25373, 10, -4 }, { -6244, 10, -4 }, { -13974, 10, -4 }, { 707, 10, -3 }, { -8393, 10, -4 }, { 12653, 10, -4 }, { 4921, 10, -4 }, { 1918, 10, -4 }, { -583, 10, -3 }, { 853, 10, -4 }, { 5055, 10, -4 }, { 32929, 10, -4 }, { 2203, 10, -3 }, { 23396, 10, -4 }, { 24224, 10, -4 }, { 4045, 10, -3 }, { 35608, 10, -4 }, { -16027, 10, -4 }, { -17306, 10, -4 }, { 21989, 10, -4 }, { 15202, 10, -4 }, { -24755, 10, -4 }, { -30501, 10, -4 }, { -33317, 10, -4 }, { -24326, 10, -4 }, { 13284, 10, -4 }, { -14942, 10, -4 }, { 23026, 10, -4 }, { 7878, 10, -4 }, { -1326, 10, -4 }, { -652, 10, -3 } }, z { { -16213, 10, -4 }, { 9778, 10, -4 }, { -19493, 10, -4 }, { -25572, 10, -4 }, { 3569, 10, -4 }, { 2575, 10, -4 }, { 929, 10, -4 }, { -7049, 10, -4 }, { -1412, 10, -4 }, { 8133, 10, -4 }, { 4108, 10, -4 }, { 8405, 10, -4 }, { 22814, 10, -4 }, { 4389, 10, -4 }, { 26766, 10, -4 }, { 15507, 10, -4 }, { 64, 10, -2 }, { -1116, 10, -3 }, { -6241, 10, -4 }, { -12121, 10, -4 }, { -2413, 10, -4 }, { -8174, 10, -4 }, { -3353, 10, -4 }, { 7012, 10, -4 }, { 4674, 10, -4 }, { 4037, 10, -4 }, { 6882, 10, -4 }, { 1174, 10, -4 }, { -4867, 10, -4 }, { 445, 10, -3 }, { -7629, 10, -4 }, { 1689, 10, -4 }, { -435, 10, -3 }, { -13243, 10, -4 }, { 6173, 10, -4 }, { 29811, 10, -4 }, { 24138, 10, -4 }, { -3318, 10, -4 }, { 8427, 10, -4 }, { 29965, 10, -4 }, { 35522, 10, -4 }, { 19579, 10, -4 }, { 11356, 10, -4 }, { 10553, 10, -4 }, { -5422, 10, -4 }, { -15927, 10, -4 }, { -8894, 10, -4 }, { 15287, 10, -4 }, { -123, 10, -3 }, { 7567, 10, -4 }, { -7725, 10, -4 }, { 9209, 10, -4 }, { -12367, 10, -4 }, { 4274, 10, -4 }, { -14649, 10, -4 }, { -23182, 10, -4 }, { -6796, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03302A9C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 82551, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 61074, 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 { "10076449 9 18412267267982779147", "10299344 5 15123791795051668782", "10577160 103 17096098015971661649", "10577160 183 10737282497785964001", "10595046 47 18339360756462791522", "10674148 151 13758355570859055278", "11135609 187 18041556945157511011", "11146851 88 15791738507771722030", "11374522 184 17894914052747894834", "11456790 92 8213858245470492655", "117089 54 17752212932255129979", "11828042 226 18196659712546084136", "12082328 90 18131352960787534996", "12107183 9 9007055768943182834", "12373685 5 15647048287988885618", "12758862 56 10952047841240401726", "12788726 201 17988355967209965515", "1361 4 18187358801451698619", "13673619 4 15769772446986331810", "13690498 29 17489303049594684688", "13726171 33 16879615000756113069", "14118638 360 17846219904691467094", "14347424 109 10087631607983193118", "14444916 359 15482954951607751860", "14675019 173 13398630567354593018", "14840074 17 16917340425219551711", "14856354 85 17704066322362916655", "150020 25 18409444795421005302", "15064986 266 18130515127919993659", "15142383 8 9511462230397484842", "15320295 40 12829201183099250887", "15461852 350 18113902659014135582", "15721738 202 17989485225754704048", "16992752 21 18272939327421564641", "16994733 274 17023456435731981685", "18335252 98 18334295370386120211", "18608769 82 18335134323480392251", "20105231 36 17917712417908095758", "21057603 130 18188220896583531763", "21150785 3 18187083962467439270", "21403212 168 8718834184130668089", "21639891 77 12397172253241826869", "21796203 349 17703521007861632659", "21859007 373 9295021171156130491", "23569917 315 18336546015766902050", "24771293 8 16950281776017416228", "249057 3 7781514819856653194", "2838139 119 9367342644407097331", "3552219 110 18131079246542928817", "395649 100 17313388975789270851", "4258327 124 17313962921417612710", "4325135 7 18261110789777388830", "4366758 6 13767921329892820376", "437795 51 18271236226964957160", "44317340 157 18131061676195294736", "497634 4 18339358544206779645", "5381727 24 17821442466400421978", "54039377 194 18272090535037219879", "57366028 249 18128823126430311896", "57676310 167 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fval { 3658, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 85, 40, 63, 123, 53, 146, 189, 134, 191, 28, 170, 54, 142, 185, 96, 192, 101, 135, 104, 68, 37, 58, 25, 169, 183, 143, 126, 130, 102, 64, 94, 145, 120, 176, 163, 174, 69, 32, 188, 9, 57, 103, 70, 172, 187, 44, 43, 177, 178, 144, 162, 157, 30, 119, 180, 93, 17, 161, 108, 89, 160, 156, 167, 140, 60, 179, 152, 175, 41, 59, 88, 153, 139, 168, 51, 186, 47, 171, 147, 45, 56, 129, 82, 150, 184, 8, 49, 173, 81, 72, 106, 137, 61, 116, 77, 121, 29, 48, 66, 155, 124, 86, 164, 33, 151, 158, 91, 154, 4, 36, 190, 110, 194, 71, 113, 182, 79, 141, 90, 83, 181, 35, 87, 165, 111, 73, 27, 62, 31, 99, 149, 65, 138, 133, 131, 16, 67, 115, 127, 20, 80, 166, 112, 125, 7, 107, 42, 128, 75, 15, 10, 50, 105, 5, 97, 18, 26, 100, 12, 34, 109, 3, 114, 136, 13, 98, 84, 23, 2, 193, 78, 74, 24, 46, 148, 76, 117, 6, 95, 14, 159, 122, 22, 132, 55, 38, 19, 52, 11, 21, 118, 39, 92 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 1.45", "10 -0.49", "11 -0.57", "12 0.42", "14 0.36", "17 0.57", "18 -0.01", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.08", "22 -0.15", "23 0.08", "24 0.44", "25 0.56", "26 0.17", "27 -0.11", "28 0.05", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 0.28", "4 -0.65", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.36", "7 -0.36", "8 -0.36", "9 -0.85" } }, { 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 { 88, 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 { "12", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 2 11 24 26 27 rings", "5 6 7 21 23 25 rings", "6 18 19 20 21 22 23 rings", "6 28 29 30 31 32 33 rings", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 34, 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 5 } } }