PC-Compounds ::= { { id { id cid 69977242 }, 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 }, element { 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, 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, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 9, 6, 30, 31, 9, 12, 32, 18, 19, 25, 26, 7, 9, 27, 8, 28, 29, 10, 11, 13, 33, 14, 34, 15, 18, 17, 35, 17, 36, 16, 37, 19, 20, 38, 39, 40, 21, 41, 22, 42, 23, 24, 25, 43, 26, 44, 45, 46 }, order { double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 9, below 27, parity any, type tetrahedral }, planar { left 20, ltop 16, lbottom 41, right 21, rtop 22, rbottom 42, parity any, type planar } }, 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 }, conformers { { x { { -38731, 10, -4 }, { -54971, 10, -4 }, { -20904, 10, -4 }, { -531, 10, -4 }, { 70654, 10, -4 }, { -43495, 10, -4 }, { -48122, 10, -4 }, { -37994, 10, -4 }, { -34267, 10, -4 }, { -38401, 10, -4 }, { -28236, 10, -4 }, { -958, 10, -3 }, { -29052, 10, -4 }, { -18885, 10, -4 }, { 3233, 10, -4 }, { 14167, 10, -4 }, { -19293, 10, -4 }, { -10913, 10, -4 }, { 11772, 10, -4 }, { 27671, 10, -4 }, { 30925, 10, -4 }, { 44639, 10, -4 }, { 55142, 10, -4 }, { 47129, 10, -4 }, { 67848, 10, -4 }, { 60193, 10, -4 }, { -38364, 10, -4 }, { -57481, 10, -4 }, { -50502, 10, -4 }, { -51821, 10, -4 }, { -61386, 10, -4 }, { -18814, 10, -4 }, { -45938, 10, -4 }, { -27846, 10, -4 }, { -29364, 10, -4 }, { -11293, 10, -4 }, { 438, 10, -3 }, { -12012, 10, -4 }, { -20342, 10, -4 }, { 19854, 10, -4 }, { 35471, 10, -4 }, { 23191, 10, -4 }, { 53867, 10, -4 }, { 39214, 10, -4 }, { 76377, 10, -4 }, { 62664, 10, -4 } }, y { { -24288, 10, -4 }, { -10802, 10, -4 }, { -1032, 10, -3 }, { -37063, 10, -4 }, { 14001, 10, -4 }, { -362, 10, -3 }, { 6582, 10, -4 }, { 17516, 10, -4 }, { -14123, 10, -4 }, { 29229, 10, -4 }, { 159, 10, -2 }, { -17421, 10, -4 }, { 39327, 10, -4 }, { 25999, 10, -4 }, { -1221, 10, -3 }, { -19412, 10, -4 }, { 37712, 10, -4 }, { -29775, 10, -4 }, { -31677, 10, -4 }, { -14253, 10, -4 }, { -1247, 10, -4 }, { 4016, 10, -4 }, { -4517, 10, -4 }, { 17535, 10, -4 }, { 923, 10, -4 }, { 21988, 10, -4 }, { 1398, 10, -4 }, { 11366, 10, -4 }, { 1603, 10, -4 }, { -16958, 10, -4 }, { -4157, 10, -4 }, { -1429, 10, -4 }, { 30596, 10, -4 }, { 6863, 10, -4 }, { 48445, 10, -4 }, { 24743, 10, -4 }, { -2609, 10, -4 }, { 45574, 10, -4 }, { -348, 10, -2 }, { -37806, 10, -4 }, { -21743, 10, -4 }, { 6367, 10, -4 }, { -15104, 10, -4 }, { 24517, 10, -4 }, { -5295, 10, -4 }, { 32441, 10, -4 } }, z { { 91, 10, -3 }, { -16179, 10, -4 }, { -523, 10, -3 }, { 10216, 10, -4 }, { -4061, 10, -4 }, { -10587, 10, -4 }, { -64, 10, -4 }, { 24, 10, -2 }, { -4345, 10, -4 }, { -5162, 10, -4 }, { 12235, 10, -4 }, { -59, 10, -3 }, { -289, 10, -3 }, { 14509, 10, -4 }, { -2014, 10, -4 }, { 2671, 10, -4 }, { 6946, 10, -4 }, { 5541, 10, -4 }, { 8656, 10, -4 }, { 1344, 10, -4 }, { -672, 10, -4 }, { -1844, 10, -4 }, { -5044, 10, -4 }, { 247, 10, -4 }, { -6023, 10, -4 }, { -969, 10, -4 }, { -18881, 10, -4 }, { -3272, 10, -4 }, { 9434, 10, -4 }, { -23671, 10, -4 }, { -20492, 10, -4 }, { -9714, 10, -4 }, { -12871, 10, -4 }, { 18258, 10, -4 }, { -8782, 10, -4 }, { 22173, 10, -4 }, { -6974, 10, -4 }, { 8715, 10, -4 }, { 7144, 10, -4 }, { 12541, 10, -4 }, { 2423, 10, -4 }, { -1239, 10, -4 }, { -6988, 10, -4 }, { 2772, 10, -4 }, { -8541, 10, -4 }, { 566, 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 "042BC49A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 758879, 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 { 45671, 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 39 18410858759502198444", "10291535 26 18337397135584781178", "10670039 82 18412542111476990160", "10871710 139 18413105035829399661", "10883706 163 18115018736300001204", "10951579 204 18268729242661852460", "12107183 9 18189044323455613106", "12788726 201 18411412942841566370", "14251764 75 17910122308885183689", "14347329 18 18411134745309868704", "14394314 77 18340493279605765793", "14647877 51 18055349408106508624", "14739800 52 18339061775410424938", "14765038 42 17986972781693344161", "14790565 3 18336265631246887354", "14931854 50 18341321241450621925", "15183329 4 18411703171647518966", "15347590 135 17895766213247100043", "155225 5 18411139108839275104", "15575132 122 18336262358302492245", "16992787 43 18410570644959949925", "17627616 140 18264488391066778722", "19611394 137 18044387260356435115", "21049683 271 18336818819382716823", "21236236 1 18342178873326216716", "22956985 138 16745670668504279163", "283562 15 18408603682306882011", "2838139 119 18410293584507609622", "312425 54 11314024682348248246", "445580 204 18412261749118244700", "4487111 67 18265893558253836744", "4756261 7 17983047512772341601", "5283173 99 18413110580742851288", "5486654 36 10231458731932093285", "550186 7 18201444696216770278", "6299153 45 18262795148009274786", "6371009 1 18408315601754768540", "6608658 132 18342161302673122671", "7288768 16 17895200969506426099", "7808743 9 18411136909393195218", "9980921 221 18196963044726896164", "9981440 41 18260836972864634507" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50927, 10, -2 }, { 1512, 10, -2 }, { 497, 10, -2 }, { 103, 10, -2 }, { 2273, 10, -2 }, { 106, 10, -2 }, { 5, 10, -2 }, { 878, 10, -2 }, { -468, 10, -2 }, { -39, 10, -1 }, { 131, 10, -2 }, { -92, 10, -2 }, { 0, 10, 0 }, { -123, 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 { 1093654, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2769, 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, 124, 109, 72, 56, 149, 96, 25, 11, 100, 32, 54, 133, 46, 73, 83, 29, 24, 5, 152, 47, 102, 65, 49, 81, 2, 3, 38, 122, 156, 40, 36, 95, 107, 61, 128, 76, 141, 144, 91, 15, 23, 166, 116, 140, 42, 13, 162, 20, 157, 17, 14, 94, 9, 69, 16, 145, 28, 139, 77, 158, 151, 78, 39, 44, 106, 164, 160, 104, 147, 125, 18, 138, 31, 79, 126, 34, 82, 161, 129, 68, 57, 150, 59, 74, 85, 101, 80, 135, 58, 108, 26, 119, 35, 117, 155, 41, 118, 121, 113, 105, 4, 86, 97, 99, 159, 110, 60, 45, 112, 90, 111, 93, 8, 137, 154, 33, 22, 48, 62, 130, 115, 165, 127, 37, 132, 143, 163, 52, 98, 53, 10, 19, 153, 142, 123, 89, 148, 21, 66, 84, 50, 136, 63, 114, 51, 87, 88, 6, 75, 55, 64, 30, 131, 27, 120, 134, 67, 103, 7, 12, 71, 70, 92, 146, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.12", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.03", "17 -0.15", "18 0.16", "19 0.16", "2 -0.99", "20 -0.18", "21 -0.18", "22 0.03", "23 -0.15", "24 -0.15", "25 0.16", "26 0.16", "3 -0.55", "30 0.36", "31 0.36", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.62", "6 0.33", "7 0.14", "8 -0.14", "9 0.57" } }, { 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 { 7, 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 { "9", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 4 12 15 16 18 19 rings", "6 5 22 23 24 25 26 rings", "6 8 10 11 13 14 17 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 5 } } }