PC-Compounds ::= { { id { id cid 16564078 }, 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 }, element { s, s, o, o, o, 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, 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, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 10, 12, 14, 30, 8, 11, 31, 52, 31, 10, 13, 8, 18, 19, 32, 33, 15, 16, 17, 14, 21, 22, 13, 25, 26, 15, 34, 21, 35, 22, 36, 23, 37, 24, 38, 23, 24, 29, 39, 40, 41, 42, 27, 43, 28, 44, 28, 45, 46, 47, 48, 49, 31, 50, 51 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, single, double, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 2, lbottom 10, right 15, rtop 9, rbottom 34, parity same, 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 }, conformers { { x { { 46384, 10, -4 }, { 19743, 10, -4 }, { -38758, 10, -4 }, { 21107, 10, -4 }, { 7441, 10, -4 }, { 47962, 10, -4 }, { -60741, 10, -4 }, { -46187, 10, -4 }, { 2292, 10, -4 }, { 39613, 10, -4 }, { -25251, 10, -4 }, { 62002, 10, -4 }, { 60844, 10, -4 }, { 25658, 10, -4 }, { 1688, 10, -3 }, { -3553, 10, -4 }, { -5408, 10, -4 }, { -68776, 10, -4 }, { -6606, 10, -3 }, { -87711, 10, -4 }, { -17399, 10, -4 }, { -19254, 10, -4 }, { -82305, 10, -4 }, { -79589, 10, -4 }, { 74386, 10, -4 }, { 7251, 10, -3 }, { 85775, 10, -4 }, { 84872, 10, -4 }, { -102178, 10, -4 }, { 20183, 10, -4 }, { 15518, 10, -4 }, { -44934, 10, -4 }, { -42989, 10, -4 }, { 20471, 10, -4 }, { 2422, 10, -4 }, { -848, 10, -4 }, { -64668, 10, -4 }, { -59824, 10, -4 }, { -22017, 10, -4 }, { -24712, 10, -4 }, { -88535, 10, -4 }, { -83688, 10, -4 }, { 75167, 10, -4 }, { 7192, 10, -3 }, { 9546, 10, -3 }, { 93838, 10, -4 }, { -10803, 10, -3 }, { -103899, 10, -4 }, { -105897, 10, -4 }, { 13785, 10, -4 }, { 30501, 10, -4 }, { 17925, 10, -4 } }, y { { -13616, 10, -4 }, { 11934, 10, -4 }, { -3773, 10, -4 }, { 47632, 10, -4 }, { 38701, 10, -4 }, { 127, 10, -4 }, { -6666, 10, -4 }, { -9856, 10, -4 }, { -8748, 10, -4 }, { -4348, 10, -4 }, { -5414, 10, -4 }, { -11653, 10, -4 }, { -3983, 10, -4 }, { -2133, 10, -4 }, { -10517, 10, -4 }, { -14, 10, -2 }, { -14457, 10, -4 }, { -15168, 10, -4 }, { 4757, 10, -4 }, { -763, 10, -4 }, { 275, 10, -4 }, { -12781, 10, -4 }, { -12206, 10, -4 }, { 7718, 10, -4 }, { -16547, 10, -4 }, { -1124, 10, -4 }, { -13574, 10, -4 }, { -5965, 10, -4 }, { 2399, 10, -4 }, { 23895, 10, -4 }, { 37253, 10, -4 }, { -20765, 10, -4 }, { -5991, 10, -4 }, { -19314, 10, -4 }, { 2988, 10, -4 }, { -20229, 10, -4 }, { -24097, 10, -4 }, { 11445, 10, -4 }, { 6003, 10, -4 }, { -17503, 10, -4 }, { -18899, 10, -4 }, { 16654, 10, -4 }, { -22494, 10, -4 }, { 4813, 10, -4 }, { -17267, 10, -4 }, { -3753, 10, -4 }, { -2165, 10, -4 }, { 13216, 10, -4 }, { -1336, 10, -4 }, { 2096, 10, -3 }, { 24865, 10, -4 }, { 56291, 10, -4 } }, z { { -14176, 10, -4 }, { -10233, 10, -4 }, { 5206, 10, -4 }, { 4927, 10, -4 }, { -10885, 10, -4 }, { 7593, 10, -4 }, { -3567, 10, -4 }, { -535, 10, -3 }, { 4649, 10, -4 }, { -1494, 10, -4 }, { 5019, 10, -4 }, { -714, 10, -3 }, { 4492, 10, -4 }, { -1624, 10, -4 }, { 4441, 10, -4 }, { 1486, 10, -3 }, { -5383, 10, -4 }, { 395, 10, -3 }, { -9444, 10, -4 }, { -256, 10, -4 }, { 15048, 10, -4 }, { -5196, 10, -4 }, { 561, 10, -3 }, { -7783, 10, -4 }, { -11594, 10, -4 }, { 11911, 10, -4 }, { -4067, 10, -4 }, { 7536, 10, -4 }, { 1511, 10, -4 }, { 3236, 10, -4 }, { -1797, 10, -4 }, { -5206, 10, -4 }, { -1512, 10, -3 }, { 9746, 10, -4 }, { 22807, 10, -4 }, { -13386, 10, -4 }, { 8581, 10, -4 }, { -1531, 10, -3 }, { 23044, 10, -4 }, { -1329, 10, -3 }, { 11484, 10, -4 }, { -12414, 10, -4 }, { -20643, 10, -4 }, { 2099, 10, -3 }, { -7339, 10, -4 }, { 13261, 10, -4 }, { -6533, 10, -4 }, { 1403, 10, -4 }, { 11112, 10, -4 }, { 11576, 10, -4 }, { 6761, 10, -4 }, { 1591, 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 "00FCBF6E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 921291, 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 { 45802, 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 { "10 15 11097856298439295291", "10050765 1 18121218954971548987", "10076449 9 18040154002432482413", "10165383 225 16370727023668620002", "10299344 5 15791731901474268747", "10674148 151 14923945665525651148", "12013929 94 9655281658451072069", "12166972 35 18202003247954738744", "12522641 33 10663822987646550996", "12664476 115 17894907422362869149", "12741549 16 17703784800627038216", "13383668 1 17702948020665314222", "13540713 4 17825682315199120163", "13617811 41 18335147467182540502", "13811026 1 18341894082302411696", "14068700 675 18202287987339125208", "14117953 113 18343024384935913734", "14251764 46 11384113042086038407", "15183329 4 17894634733765606323", "15198563 99 18262809445924196644", "15419008 47 18113329808512790229", "15439362 3 18048878786820186288", "15510794 2 18060138756714673919", "15840311 113 17775279504070823080", "15849732 13 18202562882377991238", "16120349 18 17632291298623763474", "18335252 114 18410567414553375037", "18365409 1 8646469826349143329", "19301679 30 18264201406154195890", "20238998 120 18342455937688577824", "21304303 172 18272095946432639200", "21792934 111 18409441502136267680", "22224240 67 9727631704837441212", "232437 2 13045943499255939811", "24893992 56 17822013134003677955", "249057 3 18410292532172277791", "3092352 35 16588025714949282803", "3103668 31 18189049802832115196", "4173938 188 11170210765286477309", "4325135 7 13973964307069156943", "44426699 302 18189615124166698016", "59521099 67 18131349743625948577", "6081469 158 18272651221663967942", "6086070 43 17967539016482002177", "6371380 46 18040717004157886307", "67123 10 12757153476524067011", "9663363 56 18333730213974328666" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62308, 10, -2 }, { 3026, 10, -2 }, { 289, 10, -2 }, { 12, 10, -1 }, { 3376, 10, -2 }, { 581, 10, -2 }, { -4, 10, -2 }, { -1209, 10, -2 }, { 96, 10, -2 }, { -288, 10, -2 }, { 48, 10, -2 }, { -78, 10, -2 }, { -4, 10, -2 }, { 126, 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 { 1331367, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3463, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, 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, 36, 52, 120, 4, 137, 90, 30, 118, 110, 134, 76, 84, 100, 65, 23, 122, 81, 75, 48, 63, 93, 25, 62, 73, 91, 131, 79, 132, 59, 111, 92, 8, 135, 112, 116, 28, 83, 57, 77, 40, 24, 94, 88, 136, 50, 44, 80, 10, 124, 109, 15, 6, 86, 3, 47, 123, 68, 49, 130, 7, 29, 98, 39, 18, 60, 102, 58, 2, 67, 55, 108, 46, 72, 22, 87, 101, 35, 54, 115, 31, 125, 38, 89, 133, 13, 82, 105, 114, 104, 51, 107, 121, 20, 85, 16, 117, 74, 99, 61, 119, 42, 34, 78, 37, 66, 69, 43, 17, 53, 41, 21, 64, 106, 19, 45, 127, 128, 103, 113, 32, 11, 14, 70, 126, 26, 95, 33, 71, 96, 27, 5, 56, 9, 97, 12, 129 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.08", "10 0.33", "11 0.08", "12 0.04", "13 0.23", "14 0.15", "15 -0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.33", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.36", "30 0.29", "31 0.66", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "52 0.5", "6 -0.57", "7 -0.14", "8 0.42", "9 0.03" } }, { 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 { 8, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 4 5 31 anion", "5 1 6 10 12 13 rings", "6 12 13 25 26 27 28 rings", "6 7 18 19 20 23 24 rings", "6 9 11 16 17 21 22 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }