PC-Compound ::= { id { id cid 4489479 }, 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 }, element { cl, o, o, o, o, o, 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, 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, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 29, 30, 31, 31, 32, 32, 32, 33, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 34, 9, 10, 14, 23, 16, 21, 16, 30, 8, 10, 11, 9, 16, 12, 13, 14, 39, 17, 18, 15, 40, 15, 41, 19, 42, 20, 43, 22, 44, 22, 45, 24, 25, 46, 29, 47, 48, 27, 49, 28, 50, 27, 28, 30, 51, 52, 53, 54, 55, 31, 33, 56, 33, 34, 35, 57, 36, 37, 58, 38, 59, 38, 60, 61 }, order { single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 31, ltop 30, lbottom 56, right 33, rtop 32, rbottom 57, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -71269, 10, -4 }, { 51844, 10, -4 }, { 66065, 10, -4 }, { 1199, 10, -3 }, { 18242, 10, -4 }, { -43102, 10, -4 }, { 46488, 10, -4 }, { 34741, 10, -4 }, { 38533, 10, -4 }, { 56716, 10, -4 }, { 49604, 10, -4 }, { 31602, 10, -4 }, { 69987, 10, -4 }, { 62869, 10, -4 }, { 7286, 10, -3 }, { 21415, 10, -4 }, { 30451, 10, -4 }, { 25966, 10, -4 }, { 23714, 10, -4 }, { 19229, 10, -4 }, { -1082, 10, -4 }, { 18104, 10, -4 }, { 5591, 10, -3 }, { -9487, 10, -4 }, { -5023, 10, -4 }, { -26821, 10, -4 }, { -22531, 10, -4 }, { -18067, 10, -4 }, { 62433, 10, -4 }, { -40421, 10, -4 }, { -51258, 10, -4 }, { -75284, 10, -4 }, { -63982, 10, -4 }, { -79227, 10, -4 }, { -81875, 10, -4 }, { -89993, 10, -4 }, { -92641, 10, -4 }, { -96701, 10, -4 }, { 41753, 10, -4 }, { 77679, 10, -4 }, { 83087, 10, -4 }, { 34759, 10, -4 }, { 26746, 10, -4 }, { 22832, 10, -4 }, { 14855, 10, -4 }, { 12855, 10, -4 }, { 49307, 10, -4 }, { 5, 10, 0 }, { -6114, 10, -4 }, { 1791, 10, -4 }, { -28893, 10, -4 }, { -21235, 10, -4 }, { 68494, 10, -4 }, { 69184, 10, -4 }, { 54917, 10, -4 }, { -48824, 10, -4 }, { -66717, 10, -4 }, { -78841, 10, -4 }, { -93287, 10, -4 }, { -97866, 10, -4 }, { -105084, 10, -4 } }, y { { -30112, 10, -4 }, { 16188, 10, -4 }, { -36283, 10, -4 }, { 8724, 10, -4 }, { -13546, 10, -4 }, { -12231, 10, -4 }, { -5359, 10, -4 }, { 2541, 10, -4 }, { 15504, 10, -4 }, { 3494, 10, -4 }, { -18997, 10, -4 }, { 28083, 10, -4 }, { -278, 10, -4 }, { -23096, 10, -4 }, { -13885, 10, -4 }, { -1738, 10, -4 }, { 35954, 10, -4 }, { 32515, 10, -4 }, { 48158, 10, -4 }, { 44719, 10, -4 }, { 4808, 10, -4 }, { 52541, 10, -4 }, { -4576, 10, -3 }, { 1259, 10, -4 }, { 4674, 10, -4 }, { -2875, 10, -4 }, { -2636, 10, -4 }, { 779, 10, -4 }, { -58487, 10, -4 }, { -6933, 10, -4 }, { -429, 10, -3 }, { -5298, 10, -4 }, { -7618, 10, -4 }, { -14838, 10, -4 }, { 6875, 10, -4 }, { -12155, 10, -4 }, { 9557, 10, -4 }, { 42, 10, -4 }, { -25928, 10, -4 }, { 6925, 10, -4 }, { -17296, 10, -4 }, { 3268, 10, -3 }, { 26535, 10, -4 }, { 54247, 10, -4 }, { 48129, 10, -4 }, { 62041, 10, -4 }, { -42139, 10, -4 }, { -47896, 10, -4 }, { 1387, 10, -4 }, { 7538, 10, -4 }, { -5734, 10, -4 }, { 702, 10, -4 }, { -56497, 10, -4 }, { -62573, 10, -4 }, { -66039, 10, -4 }, { 773, 10, -4 }, { -125, 10, -2 }, { 14392, 10, -4 }, { -19457, 10, -4 }, { 19053, 10, -4 }, { 2133, 10, -4 } }, z { { 1169, 10, -3 }, { 5182, 10, -4 }, { 197, 10, -4 }, { -3498, 10, -4 }, { -5544, 10, -4 }, { -26621, 10, -4 }, { 1013, 10, -4 }, { -65, 10, -4 }, { 2553, 10, -4 }, { 4254, 10, -4 }, { -39, 10, -3 }, { 3062, 10, -4 }, { 623, 10, -3 }, { 1538, 10, -4 }, { 479, 10, -3 }, { -322, 10, -3 }, { -843, 10, -3 }, { 1506, 10, -3 }, { -7928, 10, -4 }, { 15562, 10, -4 }, { -6553, 10, -4 }, { 4068, 10, -4 }, { 3408, 10, -4 }, { 3756, 10, -4 }, { -19742, 10, -4 }, { -12557, 10, -4 }, { 713, 10, -4 }, { -22784, 10, -4 }, { 8373, 10, -4 }, { -15732, 10, -4 }, { -5659, 10, -4 }, { 883, 10, -4 }, { -8283, 10, -4 }, { 10146, 10, -4 }, { -114, 10, -4 }, { 18601, 10, -4 }, { 8341, 10, -4 }, { 17697, 10, -4 }, { -3199, 10, -4 }, { 8747, 10, -4 }, { 6237, 10, -4 }, { -17864, 10, -4 }, { 24112, 10, -4 }, { -16878, 10, -4 }, { 249, 10, -2 }, { 4457, 10, -4 }, { 11389, 10, -4 }, { -5566, 10, -4 }, { 14072, 10, -4 }, { -27691, 10, -4 }, { 8948, 10, -4 }, { -33181, 10, -4 }, { 17275, 10, -4 }, { 781, 10, -4 }, { 10836, 10, -4 }, { 3611, 10, -4 }, { -17603, 10, -4 }, { -7357, 10, -4 }, { 2595, 10, -3 }, { 7638, 10, -4 }, { 24278, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0044810700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1204022, 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 { 45777, 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 { "10533779 1 16199042596662831017", "10533779 47 18334868190991864579", "11456790 92 18410007732500418841", "11475781 23 14189586264666189789", "12013929 2 18261108523131545237", "12342043 65 18113330908071260557", "12522641 24 18335137639648488049", "13008946 62 16810973889503442356", "13782708 43 17968086508537303735", "15320294 125 17274816922259156527", "15328829 1 17704078399758302571", "15406563 185 16153709877503644825", "15419008 47 17894901923660525140", "15776043 110 18343584027363349603", "16992779 147 18054788661529670105", "19301679 30 18198061374964332390", "19302320 297 18273218603722939095", "21130935 74 18264492957197892963", "21814621 53 18335140951542877873", "3178227 256 18411135848721136078", "397830 11 18043811103731310645", "3991529 202 18338243670082457275", "4403749 210 9654417450558599308", "45377200 153 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release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 124, 163, 143, 14, 118, 19, 74, 149, 85, 83, 52, 59, 76, 102, 77, 64, 24, 16, 66, 37, 87, 108, 130, 158, 97, 96, 133, 28, 93, 45, 89, 168, 26, 160, 44, 15, 42, 121, 61, 20, 142, 157, 22, 128, 144, 99, 155, 148, 98, 75, 138, 81, 132, 53, 127, 54, 67, 95, 88, 114, 152, 106, 140, 141, 110, 31, 40, 32, 17, 63, 41, 86, 101, 55, 131, 57, 48, 79, 136, 10, 105, 139, 90, 33, 36, 104, 123, 147, 29, 119, 122, 38, 151, 169, 129, 62, 12, 109, 9, 167, 27, 56, 113, 111, 125, 156, 30, 80, 71, 126, 161, 68, 34, 5, 39, 47, 145, 115, 91, 134, 137, 103, 21, 166, 25, 46, 65, 107, 84, 94, 8, 164, 153, 78, 49, 146, 58, 72, 50, 100, 82, 120, 162, 112, 116, 165, 159, 154, 23, 150, 70, 11, 69, 43, 13, 35, 51, 60, 3, 135, 18, 2, 4, 6, 73, 117, 92, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "54", "1 -0.18", "10 0.14", "11 -0.15", "12 0.05", "13 -0.15", "14 0.08", "15 -0.15", "16 0.81", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 0.08", "22 -0.15", "23 0.28", "24 -0.15", "25 -0.15", "26 0.09", "27 -0.15", "28 -0.15", "3 -0.36", "30 0.47", "31 -0.14", "32 0.03", "33 -0.18", "34 0.18", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.15", "4 -0.23", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "8 -0.09", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "5 2 7 8 9 10 rings", "6 12 17 18 19 20 22 rings", "6 21 24 25 26 27 28 rings", "6 32 34 35 36 37 38 rings", "6 7 10 11 13 14 15 rings" } } }, count { heavy-atom 38, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } }