PC-Compounds ::= { { id { id cid 21003431 }, 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 }, element { f, f, f, o, o, 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, 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, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 29, 29, 29, 18, 30, 26, 31, 27, 32, 11, 12, 15, 13, 14, 16, 15, 22, 20, 22, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 17, 18, 19, 20, 21, 23, 25, 41, 24, 26, 42, 29, 28, 43, 27, 44, 28, 45, 27, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 30006, 10, -4 }, { 8884, 10, -4 }, { 15355, 10, -4 }, { -45239, 10, -4 }, { 35388, 10, -4 }, { 57104, 10, -4 }, { -1599, 10, -4 }, { -28984, 10, -4 }, { 8334, 10, -4 }, { 31278, 10, -4 }, { -10639, 10, -4 }, { -7713, 10, -4 }, { -22872, 10, -4 }, { -19897, 10, -4 }, { 961, 10, -3 }, { -42354, 10, -4 }, { 21316, 10, -4 }, { -50292, 10, -4 }, { -47723, 10, -4 }, { 32209, 10, -4 }, { 22406, 10, -4 }, { 19392, 10, -4 }, { -63599, 10, -4 }, { 44098, 10, -4 }, { -61027, 10, -4 }, { 34407, 10, -4 }, { 45263, 10, -4 }, { -68965, 10, -4 }, { 18436, 10, -4 }, { -54086, 10, -4 }, { 23767, 10, -4 }, { 67738, 10, -4 }, { -13823, 10, -4 }, { -5607, 10, -4 }, { -1068, 10, -4 }, { -10829, 10, -4 }, { -19911, 10, -4 }, { -2998, 10, -3 }, { -24679, 10, -4 }, { -16599, 10, -4 }, { -41814, 10, -4 }, { 14143, 10, -4 }, { -70367, 10, -4 }, { 52288, 10, -4 }, { -652, 10, -2 }, { -79322, 10, -4 }, { -62485, 10, -4 }, { -57369, 10, -4 }, { -48413, 10, -4 }, { 21086, 10, -4 }, { 15407, 10, -4 }, { 26292, 10, -4 }, { 6532, 10, -3 }, { 70769, 10, -4 }, { 76367, 10, -4 } }, y { { -44132, 10, -4 }, { -42313, 10, -4 }, { -44531, 10, -4 }, { 23163, 10, -4 }, { 36987, 10, -4 }, { 21972, 10, -4 }, { 3158, 10, -4 }, { 1182, 10, -4 }, { -17164, 10, -4 }, { -17903, 10, -4 }, { -2107, 10, -4 }, { 13562, 10, -4 }, { -8371, 10, -4 }, { 766, 10, -3 }, { -3816, 10, -4 }, { -512, 10, -4 }, { 316, 10, -3 }, { 10516, 10, -4 }, { -13372, 10, -4 }, { -4554, 10, -4 }, { 17112, 10, -4 }, { -23482, 10, -4 }, { 8682, 10, -4 }, { 2074, 10, -4 }, { -15204, 10, -4 }, { 23474, 10, -4 }, { 15946, 10, -4 }, { -4178, 10, -4 }, { -38292, 10, -4 }, { 33819, 10, -4 }, { 43931, 10, -4 }, { 13535, 10, -4 }, { 614, 10, -3 }, { -9419, 10, -4 }, { 17543, 10, -4 }, { 21947, 10, -4 }, { -17455, 10, -4 }, { -11214, 10, -4 }, { 15624, 10, -4 }, { 101, 10, -4 }, { -2221, 10, -3 }, { 22674, 10, -4 }, { 16749, 10, -4 }, { -4232, 10, -4 }, { -25218, 10, -4 }, { -562, 10, -3 }, { 34487, 10, -4 }, { 33181, 10, -4 }, { 43136, 10, -4 }, { 41094, 10, -4 }, { 42831, 10, -4 }, { 54585, 10, -4 }, { 855, 10, -3 }, { 6474, 10, -4 }, { 19989, 10, -4 } }, z { { 5828, 10, -4 }, { 10406, 10, -4 }, { -10236, 10, -4 }, { 2517, 10, -4 }, { -2192, 10, -4 }, { 6479, 10, -4 }, { -9771, 10, -4 }, { -39, 10, -2 }, { -4196, 10, -4 }, { 3132, 10, -4 }, { -20001, 10, -4 }, { -1457, 10, -4 }, { -1328, 10, -3 }, { 573, 10, -3 }, { -5405, 10, -4 }, { -101, 10, -4 }, { -2553, 10, -4 }, { 3054, 10, -4 }, { 511, 10, -4 }, { 1815, 10, -4 }, { -3893, 10, -4 }, { 59, 10, -4 }, { 6818, 10, -4 }, { 4767, 10, -4 }, { 4277, 10, -4 }, { -874, 10, -4 }, { 346, 10, -3 }, { 7431, 10, -4 }, { 1508, 10, -4 }, { 5911, 10, -4 }, { -6697, 10, -4 }, { 10852, 10, -4 }, { -26503, 10, -4 }, { -26437, 10, -4 }, { 6276, 10, -4 }, { -7808, 10, -4 }, { -789, 10, -3 }, { -21135, 10, -4 }, { 11504, 10, -4 }, { 12982, 10, -4 }, { -1717, 10, -4 }, { -8075, 10, -4 }, { 941, 10, -3 }, { 8113, 10, -4 }, { 4791, 10, -4 }, { 10371, 10, -4 }, { -1088, 10, -4 }, { 16342, 10, -4 }, { 4945, 10, -4 }, { -16932, 10, -4 }, { 297, 10, -4 }, { -6939, 10, -4 }, { 20302, 10, -4 }, { 3045, 10, -4 }, { 128, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01407CA700000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 146524, 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 { 50929, 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 { "10411042 1 17906171755259294374", "10595046 47 18413388731515088595", "10835480 77 18336259060379480269", "1100329 8 18194394731324162816", "11421498 54 17988927747373281776", "11445158 3 17750510857018696508", "12107183 9 17835525917102658049", "12236239 1 17989205975112246284", "12596602 18 17988929976846774059", "12788726 201 17131841924042299833", "12892183 10 18409736145255581759", "13073987 5 18339085891915665441", "13533116 47 18335710395386902531", "13782708 43 16733531729235773826", "13785724 45 17695074296916915327", "14790565 3 18267305515692804516", "14849402 71 18190743227249364668", "15250474 111 18271514373843868359", "15927050 60 18341330102264448942", "15950262 2 15766925932073939626", "16126227 98 18194681708154369448", "16728300 4 17534027854640134240", "16992610 120 18263375853769305404", "16992752 21 17761784962247621166", "17844677 252 18340215098641474609", "1813 80 16878519929818442447", "19319366 153 18272085045345991078", "19427546 62 18264492956189778466", "20511986 3 17988630892303676365", "20739085 24 18187366562272654940", "21049683 271 18190751843343585766", "21197605 99 18263370359662445971", "21315764 268 18191589658345643509", "21756936 100 17988072421742435510", "22224240 67 18339355378736566242", "23559900 14 18196091032662528471", "239999 70 18201449051192282398", "3117164 225 18050854308614399217", "3178227 256 18334010623282133448", "3411729 13 18343304747131076351", "392239 28 18267029538458699923", "4073 2 18334021588301985355", "4093350 32 17346599669467832454", "4144715 1 18263093124113322729", "4340502 62 18410858797317900214", "474 4 18411417353831208956", "5104073 3 18267315244626855465", "5758199 1 18341330093415102864" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59919, 10, -2 }, { 1541, 10, -2 }, { 512, 10, -2 }, { 104, 10, -2 }, { 1388, 10, -2 }, { 304, 10, -2 }, { -29, 10, -2 }, { -791, 10, -2 }, { 598, 10, -2 }, { -516, 10, -2 }, { 24, 10, -2 }, { 7, 10, -2 }, { 13, 10, -2 }, { -56, 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 { 1306111, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 329, 10, 0 } } } } }, 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 { 4, 16, 14, 11, 2, 8, 23, 3, 21, 19, 5, 13, 15, 9, 22, 7, 20, 12, 10, 18, 17, 6, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.34", "10 -0.62", "11 0.37", "12 0.37", "13 0.37", "14 0.37", "15 0.41", "16 0.1", "18 0.08", "19 -0.15", "2 -0.34", "20 0.31", "21 -0.15", "22 0.48", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 1.16", "3 -0.34", "30 0.28", "31 0.28", "32 0.28", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.36", "6 -0.36", "7 -0.84", "8 -0.84", "9 -0.62" } }, { 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 { 72, 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 { "10", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "3 7 9 15 cation", "3 9 10 22 cation", "6 16 18 19 23 25 28 rings", "6 17 20 21 24 26 27 rings", "6 7 8 11 12 13 14 rings", "6 9 10 15 17 20 22 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }