PC-Compounds ::= { { id { id cid 22330519 }, 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 }, element { cl, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 27, 27, 28, 28, 29, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 25, 29, 32, 31, 33, 8, 9, 12, 10, 11, 13, 12, 18, 17, 18, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 14, 15, 16, 17, 19, 20, 42, 21, 43, 22, 23, 24, 44, 25, 45, 25, 46, 26, 47, 27, 28, 26, 48, 49, 29, 50, 30, 51, 31, 31, 52, 53, 54, 55, 56, 57, 58 }, order { 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, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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, 56, 57, 58 }, conformers { { x { { 72924, 10, -4 }, { -61775, 10, -4 }, { -53189, 10, -4 }, { 13746, 10, -4 }, { 41296, 10, -4 }, { -7596, 10, -4 }, { -27216, 10, -4 }, { 19859, 10, -4 }, { 20905, 10, -4 }, { 34646, 10, -4 }, { 35695, 10, -4 }, { -15, 10, -3 }, { 48741, 10, -4 }, { -5472, 10, -4 }, { 58835, 10, -4 }, { 46123, 10, -4 }, { -19482, 10, -4 }, { -20854, 10, -4 }, { 2515, 10, -4 }, { 66313, 10, -4 }, { 53598, 10, -4 }, { -25178, 10, -4 }, { -29202, 10, -4 }, { -3442, 10, -4 }, { 63694, 10, -4 }, { -17303, 10, -4 }, { -41599, 10, -4 }, { -24893, 10, -4 }, { -49689, 10, -4 }, { -32982, 10, -4 }, { -4538, 10, -3 }, { -65435, 10, -4 }, { -48052, 10, -4 }, { 14738, 10, -4 }, { 18776, 10, -4 }, { 19673, 10, -4 }, { 16535, 10, -4 }, { 35557, 10, -4 }, { 3925, 10, -3 }, { 36521, 10, -4 }, { 41219, 10, -4 }, { 61132, 10, -4 }, { 38367, 10, -4 }, { 13364, 10, -4 }, { 7417, 10, -3 }, { 51446, 10, -4 }, { -36005, 10, -4 }, { 269, 10, -3 }, { -22034, 10, -4 }, { -44527, 10, -4 }, { -15326, 10, -4 }, { -29003, 10, -4 }, { -5864, 10, -3 }, { -66426, 10, -4 }, { -75335, 10, -4 }, { -46745, 10, -4 }, { -38896, 10, -4 }, { -55549, 10, -4 } }, y { { 41058, 10, -4 }, { 17056, 10, -4 }, { 39829, 10, -4 }, { -13254, 10, -4 }, { -7839, 10, -4 }, { -3697, 10, -4 }, { -17632, 10, -4 }, { -6759, 10, -4 }, { -11801, 10, -4 }, { -10547, 10, -4 }, { -15483, 10, -4 }, { -14908, 10, -4 }, { 369, 10, -3 }, { -27747, 10, -4 }, { 732, 10, -3 }, { 11616, 10, -4 }, { -28626, 10, -4 }, { -5767, 10, -4 }, { -3931, 10, -3 }, { 18877, 10, -4 }, { 23175, 10, -4 }, { -41311, 10, -4 }, { 5957, 10, -4 }, { -51859, 10, -4 }, { 26805, 10, -4 }, { -52857, 10, -4 }, { 5886, 10, -4 }, { 17388, 10, -4 }, { 17245, 10, -4 }, { 28747, 10, -4 }, { 28675, 10, -4 }, { 4984, 10, -4 }, { 51088, 10, -4 }, { -9869, 10, -4 }, { 412, 10, -3 }, { -1515, 10, -4 }, { -18376, 10, -4 }, { -21244, 10, -4 }, { -5158, 10, -4 }, { -26179, 10, -4 }, { -14, 10, -1 }, { 121, 10, -3 }, { 9224, 10, -4 }, { -38822, 10, -4 }, { 21565, 10, -4 }, { 29265, 10, -4 }, { -42365, 10, -4 }, { -60814, 10, -4 }, { -62616, 10, -4 }, { -3141, 10, -4 }, { 17718, 10, -4 }, { 37249, 10, -4 }, { 2715, 10, -4 }, { -3367, 10, -4 }, { 6611, 10, -4 }, { 48895, 10, -4 }, { 54934, 10, -4 }, { 59038, 10, -4 } }, z { { -7326, 10, -4 }, { -10352, 10, -4 }, { 3064, 10, -4 }, { 222, 10, -3 }, { 2218, 10, -4 }, { 21, 10, -2 }, { 866, 10, -4 }, { 13927, 10, -4 }, { -10583, 10, -4 }, { 14967, 10, -4 }, { -8961, 10, -4 }, { 1751, 10, -4 }, { -22, 10, -4 }, { 968, 10, -4 }, { 8893, 10, -4 }, { -11197, 10, -4 }, { 537, 10, -4 }, { 1629, 10, -4 }, { 617, 10, -4 }, { 6635, 10, -4 }, { -13454, 10, -4 }, { -249, 10, -4 }, { 1979, 10, -4 }, { -17, 10, -3 }, { -4539, 10, -4 }, { -604, 10, -4 }, { -4415, 10, -4 }, { 8714, 10, -4 }, { -4072, 10, -4 }, { 9053, 10, -4 }, { 2662, 10, -4 }, { -17006, 10, -4 }, { 10154, 10, -4 }, { 23111, 10, -4 }, { 13003, 10, -4 }, { -14136, 10, -4 }, { -18199, 10, -4 }, { 17247, 10, -4 }, { 23318, 10, -4 }, { -6632, 10, -4 }, { -18312, 10, -4 }, { 17584, 10, -4 }, { -18387, 10, -4 }, { 99, 10, -3 }, { 13649, 10, -4 }, { -22198, 10, -4 }, { -601, 10, -4 }, { -432, 10, -4 }, { -1217, 10, -4 }, { -9667, 10, -4 }, { 13874, 10, -4 }, { 14485, 10, -4 }, { -25292, 10, -4 }, { -9988, 10, -4 }, { -21396, 10, -4 }, { 20807, 10, -4 }, { 5534, 10, -4 }, { 9444, 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 "0154BC9700000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1493609, 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 { 50928, 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 { "10050765 1 18410577323396854598", "10290309 65 18341626922731929562", "10411042 1 17618222149245660571", "10439779 11 18338513140673483240", "10675989 125 18053107215996832192", "10937287 8 18339084787138658731", "11059845 2 18267277917097767426", "11135609 187 18336256852745197685", "11477941 20 17696190692419250078", "12107183 9 18262506002258156642", "12342043 65 13407905923303039624", "12440610 7 18342183271489104542", "12788726 201 18118959432590894978", "13782708 43 12678590059553167413", "13785724 45 8718527438004036089", "13911987 19 18337658772993489141", "13965767 371 17968661497642680654", "14040221 304 18265594538935953775", "14190465 44 18269821143068996264", "14251764 75 18339088081452493033", "14512766 119 18263647428239659452", "14556957 393 17977100481055808654", "14767858 380 18270101475742382389", "14790565 3 18338802199886776625", "14849402 71 17977950081347925203", "15198563 99 18053662765880397679", "15274700 147 18260837042027807933", "15400415 2 18339082588337696336", "15439362 3 18268716022287966142", "15513586 35 16953960931129836748", "15684970 41 16821077396372089050", "16087824 20 18267304417289757955", "16126227 98 18411986888090834161", "16988056 13 17183620992683812836", "16992779 147 17693117170815174241", "16992828 155 17822279215158633388", "18393751 57 18261679182082011113", "19303781 99 14688406025898565524", "20511986 3 17822281422850456276", "20691028 202 18411134715040180696", "20715895 44 18340206289763647488", "21033648 144 17967813804405849861", "21133410 221 17342906521194577744", "21796203 349 16590531377769285194", "23522609 53 17414438287277807649", "23559900 14 18201446831638935822", "23569914 2 16882141613720865813", "23729417 116 17545878691027673271", "23929065 36 18053649546039313674", "245318 6 18042143010493538060", "249057 3 18337391540239724962", "2748736 6 18409162195364128524", "3418910 222 17472994273219998896", "3472631 163 18407758140647797230", "376196 1 18118409449496732683", "4058900 60 18268434538140695745", "4144715 1 18264498441923780002", "4258327 124 18188213211789825157", "44249763 50 17488449962105438488", "5219985 13 18340770351311719093", "550186 72 17835804475464336356", "563151 74 16009015160556972915", "6036956 94 17322404047829926180", "6058803 2 18189035630120468386", "6327066 14 18335132094576514607", "6523845 18 17836129677197203767", "6673363 416 17472713889460595484", "6700243 42 17479214128735603830", "6898599 12 18337391668418155558", "7808743 9 18410572911836947394", "7970288 3 9294704485847849961", "9849439 229 18339082583946731113", "9981440 41 18336835199723572987" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64933, 10, -2 }, { 1721, 10, -2 }, { 74, 10, -1 }, { 118, 10, -2 }, { 174, 10, -1 }, { 302, 10, -2 }, { 8, 10, -2 }, { -2624, 10, -2 }, { 383, 10, -2 }, { -768, 10, -2 }, { -62, 10, -2 }, { 28, 10, -2 }, { -49, 10, -2 }, { -196, 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 { 1422095, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3533, 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 "2012.02.08" }, value ivec { 5, 52, 15, 54, 48, 8, 34, 22, 37, 47, 18, 50, 42, 3, 10, 20, 13, 35, 56, 12, 49, 29, 17, 53, 51, 16, 38, 28, 26, 4, 19, 46, 7, 23, 25, 24, 14, 31, 2, 36, 41, 43, 32, 30, 27, 1, 21, 33, 45, 44, 40, 9, 39, 55, 11, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.18", "10 0.37", "11 0.37", "12 0.41", "13 0.1", "15 -0.15", "16 -0.15", "17 0.31", "18 0.62", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "24 -0.15", "25 0.18", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 -0.15", "31 0.08", "32 0.28", "33 0.28", "4 -0.84", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "52 0.15", "6 -0.62", "7 -0.62", "8 0.37", "9 0.37" } }, { 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 { 62, 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 2 acceptor", "1 3 acceptor", "1 5 cation", "3 4 6 12 cation", "3 6 7 18 cation", "6 13 15 16 20 21 25 rings", "6 14 17 19 22 24 26 rings", "6 23 27 28 29 30 31 rings", "6 4 5 8 9 10 11 rings", "6 6 7 12 14 17 18 rings" } } }, count { heavy-atom 33, 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 } } }