PC-Compounds ::= { { id { id cid 44144282 }, 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, 64, 65, 66, 67 }, element { o, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 29, 30, 31, 31, 32, 32, 32 }, aid2 { 8, 11, 14, 30, 19, 60, 27, 63, 29, 33, 30, 33, 9, 10, 11, 13, 16, 20, 12, 18, 34, 14, 35, 15, 17, 36, 14, 23, 37, 38, 19, 22, 25, 17, 39, 40, 41, 42, 21, 43, 44, 21, 24, 45, 46, 47, 48, 49, 26, 50, 51, 28, 29, 27, 52, 53, 54, 55, 56, 27, 57, 58, 59, 31, 61, 62, 32, 33, 64, 65, 66, 67 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 10, bottom 9, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 13, bottom 16, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 12, bottom 18, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 8, bottom 14, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 15, bottom 17, below 36, parity any, type tetrahedral }, tetrahedral { center 13, above 9, top 23, bottom 14, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 11, bottom 13, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 12, top 22, bottom 19, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 3, top 15, bottom 21, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 4, top 26, bottom 24, below 59, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 9507, 10, -4 }, { 27643, 10, -4 }, { -54858, 10, -4 }, { -701, 10, -2 }, { 4866, 10, -3 }, { 30933, 10, -4 }, { 67722, 10, -4 }, { 1227, 10, -4 }, { 8359, 10, -4 }, { -12993, 10, -4 }, { 6623, 10, -4 }, { -21771, 10, -4 }, { 21224, 10, -4 }, { 1686, 10, -3 }, { -36969, 10, -4 }, { -879, 10, -4 }, { -15177, 10, -4 }, { -19112, 10, -4 }, { -4276, 10, -3 }, { 11616, 10, -4 }, { -33274, 10, -4 }, { -44934, 10, -4 }, { 33719, 10, -4 }, { -46506, 10, -4 }, { -38545, 10, -4 }, { -5862, 10, -3 }, { -57557, 10, -4 }, { 42721, 10, -4 }, { 3701, 10, -3 }, { 33867, 10, -4 }, { 53959, 10, -4 }, { 44996, 10, -4 }, { 57407, 10, -4 }, { -12713, 10, -4 }, { 465, 10, -4 }, { -21573, 10, -4 }, { 23457, 10, -4 }, { 11641, 10, -4 }, { -1479, 10, -4 }, { 337, 10, -3 }, { -14969, 10, -4 }, { -21019, 10, -4 }, { -1306, 10, -3 }, { -19142, 10, -4 }, { 17434, 10, -4 }, { 2557, 10, -4 }, { 17166, 10, -4 }, { -3729, 10, -3 }, { -33049, 10, -4 }, { -39281, 10, -4 }, { -46093, 10, -4 }, { -49833, 10, -4 }, { -37649, 10, -4 }, { -32938, 10, -4 }, { -49041, 10, -4 }, { -35123, 10, -4 }, { -65238, 10, -4 }, { -63486, 10, -4 }, { -55648, 10, -4 }, { -58386, 10, -4 }, { 40275, 10, -4 }, { 31886, 10, -4 }, { -76865, 10, -4 }, { 60783, 10, -4 }, { 52397, 10, -4 }, { 49872, 10, -4 }, { 40978, 10, -4 } }, y { { -1927, 10, -4 }, { 21378, 10, -4 }, { -11196, 10, -4 }, { 15, 10, -1 }, { -9245, 10, -4 }, { 34624, 10, -4 }, { -2095, 10, -3 }, { -3062, 10, -4 }, { -7118, 10, -4 }, { -7662, 10, -4 }, { 10142, 10, -4 }, { -3741, 10, -4 }, { 2055, 10, -4 }, { 14784, 10, -4 }, { -8042, 10, -4 }, { -3431, 10, -4 }, { -8705, 10, -4 }, { -2349, 10, -4 }, { -3884, 10, -4 }, { -22134, 10, -4 }, { -743, 10, -3 }, { -991, 10, -4 }, { -4066, 10, -4 }, { 11093, 10, -4 }, { -23371, 10, -4 }, { 4236, 10, -4 }, { 14376, 10, -4 }, { -10913, 10, -4 }, { -3539, 10, -4 }, { 31171, 10, -4 }, { -16521, 10, -4 }, { 3723, 10, -3 }, { -15814, 10, -4 }, { -18609, 10, -4 }, { 17754, 10, -4 }, { 7254, 10, -4 }, { 5091, 10, -4 }, { 2164, 10, -3 }, { 7468, 10, -4 }, { -7262, 10, -4 }, { -19637, 10, -4 }, { -5425, 10, -4 }, { -5523, 10, -4 }, { 8605, 10, -4 }, { -25194, 10, -4 }, { -28274, 10, -4 }, { -24865, 10, -4 }, { -3524, 10, -4 }, { -18324, 10, -4 }, { 7627, 10, -4 }, { -7737, 10, -4 }, { 14106, 10, -4 }, { 17104, 10, -4 }, { -28981, 10, -4 }, { -26441, 10, -4 }, { -267, 10, -2 }, { -4088, 10, -4 }, { 9046, 10, -4 }, { 24386, 10, -4 }, { -8109, 10, -4 }, { -11496, 10, -4 }, { 1153, 10, -4 }, { 17333, 10, -4 }, { -21695, 10, -4 }, { 29565, 10, -4 }, { 45045, 10, -4 }, { 41732, 10, -4 } }, z { { -15308, 10, -4 }, { -4655, 10, -4 }, { -11965, 10, -4 }, { -5866, 10, -4 }, { -14443, 10, -4 }, { 13985, 10, -4 }, { -10398, 10, -4 }, { -3633, 10, -4 }, { 9173, 10, -4 }, { -5893, 10, -4 }, { -8133, 10, -4 }, { 6274, 10, -4 }, { 954, 10, -3 }, { 1762, 10, -4 }, { 4867, 10, -4 }, { 21064, 10, -4 }, { 19414, 10, -4 }, { -1889, 10, -3 }, { -9226, 10, -4 }, { 9384, 10, -4 }, { -20793, 10, -4 }, { 16425, 10, -4 }, { 3825, 10, -4 }, { -9264, 10, -4 }, { 6715, 10, -4 }, { 12312, 10, -4 }, { 905, 10, -4 }, { 12735, 10, -4 }, { -9122, 10, -4 }, { 2619, 10, -4 }, { 8163, 10, -4 }, { -5383, 10, -4 }, { -619, 10, -3 }, { -663, 10, -3 }, { -12596, 10, -4 }, { 6754, 10, -4 }, { 19866, 10, -4 }, { 8573, 10, -4 }, { 22212, 10, -4 }, { 30426, 10, -4 }, { 19755, 10, -4 }, { 28081, 10, -4 }, { -27468, 10, -4 }, { -1902, 10, -3 }, { 625, 10, -4 }, { 9172, 10, -4 }, { 18419, 10, -4 }, { -30237, 10, -4 }, { -2217, 10, -3 }, { 20211, 10, -4 }, { 24998, 10, -4 }, { -19279, 10, -4 }, { -6906, 10, -4 }, { -818, 10, -4 }, { 6034, 10, -4 }, { 16563, 10, -4 }, { 9632, 10, -4 }, { 20891, 10, -4 }, { 4952, 10, -4 }, { -20486, 10, -4 }, { 23288, 10, -4 }, { -17351, 10, -4 }, { 72, 10, -3 }, { 14805, 10, -4 }, { -7812, 10, -4 }, { 515, 10, -4 }, { -14494, 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 "02A1969A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1279907, 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 { 61059, 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 13685997771898570922", "10369192 42 17536881340538766708", "11405975 8 18409164441573326651", "11475781 23 13829863348863388945", "11578080 2 17897178020826480244", "12107698 1 18411416176994527749", "12166972 35 17775283859399529344", "12236239 1 17846776312581547499", "12403259 415 17530960298017059341", "12616971 3 18202563999216895007", "12741549 16 17560227018028501914", "13224815 77 16008745814873971219", "13540713 4 17970642993947938410", "13583140 156 18055077828538456897", "13590594 115 18340771434013444600", "13631057 29 11098726037775035361", "13782708 43 18114753723468575971", "14118638 360 18198058290718507951", "14739800 52 16772376534484471528", "14856354 85 18187372012886775135", "15021287 119 18273500052365441048", "15064981 113 17489305227507289245", "15131766 46 17983016953737254977", "15183329 4 18409729517419657671", "15685185 35 11460155301441060470", "15788980 27 17489870444728188235", "1601671 61 18113898226022667810", "17349148 13 17060347339654759234", "17844677 252 18408603673447538741", "1813 80 18130511843124665182", "20832881 197 18261109634916301178", "21033648 144 18114731737767487429", "21033648 29 17385726936707160305", "22122407 14 18338808819154339865", "22182313 1 17459451390583663404", "22393880 68 18186801421637934058", "23402539 116 15051727560778081931", "23522609 53 17024334949321176605", "23559900 14 17603589659919028918", "23569914 2 17762288787591678529", "23569943 247 17983295928737459714", "249057 3 18343581819855771319", "2838139 119 18341326696682177397", "3411729 13 18263360455884183216", "350125 39 16805327656612163927", "4093350 32 18272933834669829480", "4325135 7 10807926059603372595", "5081480 168 18260831492771227348", "5104073 3 17895188952414486593", "5265222 85 17096389326983110542", "57724786 102 18335702792419465692", "6086070 43 18266721546469837829", "6328613 192 17531258239661097220", "633830 44 18337381733900401871", "9658208 31 17386011710139399618" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63804, 10, -2 }, { 1497, 10, -2 }, { 283, 10, -2 }, { 18, 10, -1 }, { 39, 10, -1 }, { 276, 10, -2 }, { 5, 10, -2 }, { -5, 10, -2 }, { 215, 10, -2 }, { -448, 10, -2 }, { -46, 10, -2 }, { 72, 10, -2 }, { -33, 10, -2 }, { 76, 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 { 1394629, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3415, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1, 9, 6, 5, 11, 2, 3, 13, 10, 8, 12, 7, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.3", "10 0.09", "11 -0.05", "13 0.14", "14 0.38", "19 0.28", "2 -0.43", "23 -0.14", "27 0.28", "28 -0.15", "29 -0.07", "3 -0.68", "30 0.66", "31 -0.14", "32 0.06", "33 0.71", "35 0.1", "4 -0.68", "5 -0.23", "6 -0.57", "60 0.4", "61 0.15", "62 0.15", "63 0.4", "64 0.15", "7 -0.57", "8 -0.04", "9 0.09" } }, { 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 { 52, 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 1 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "6 1 8 9 11 13 14 rings", "6 10 12 15 18 19 21 rings", "6 15 19 22 24 26 27 rings", "6 5 23 28 29 31 33 rings", "6 8 9 10 12 16 17 rings" } } }, count { heavy-atom 33, atom-chiral 10, atom-chiral-def 9, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }