PC-Compounds ::= { { id { id cid 73599 }, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, element { 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, 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, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 15, 71, 16, 72, 22, 31, 24, 78, 6, 7, 12, 20, 9, 14, 21, 8, 13, 35, 10, 19, 23, 11, 15, 36, 16, 18, 37, 17, 22, 38, 16, 39, 40, 15, 41, 42, 17, 43, 44, 45, 46, 47, 48, 24, 26, 27, 25, 49, 50, 51, 52, 53, 54, 55, 56, 28, 29, 57, 58, 59, 25, 60, 61, 62, 63, 64, 65, 66, 67, 68, 30, 69, 70, 73, 74, 75, 32, 76, 77, 32, 33, 34, 79, 80, 81, 82, 83, 84, 85, 86 }, order { 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, 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, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 12, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 9, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 8, bottom 13, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 19, bottom 10, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 11, bottom 15, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 16, bottom 18, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 22, bottom 17, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 9, bottom 13, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 10, bottom 12, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 11, bottom 28, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 4, top 25, bottom 18, below 60, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, conformers { { x { { -21143, 10, -4 }, { 36886, 10, -4 }, { -41416, 10, -4 }, { 68797, 10, -4 }, { 9029, 10, -4 }, { -4882, 10, -4 }, { 13382, 10, -4 }, { 28062, 10, -4 }, { -15507, 10, -4 }, { 38146, 10, -4 }, { -28855, 10, -4 }, { 20082, 10, -4 }, { 2185, 10, -4 }, { -12345, 10, -4 }, { -11429, 10, -4 }, { 34501, 10, -4 }, { -27034, 10, -4 }, { 53501, 10, -4 }, { 31465, 10, -4 }, { 7317, 10, -4 }, { -3248, 10, -4 }, { -41218, 10, -4 }, { 29005, 10, -4 }, { 55447, 10, -4 }, { 4617, 10, -3 }, { 5937, 10, -3 }, { 61898, 10, -4 }, { -53692, 10, -4 }, { -39139, 10, -4 }, { -66771, 10, -4 }, { -54018, 10, -4 }, { -65515, 10, -4 }, { -56933, 10, -4 }, { -52099, 10, -4 }, { 14107, 10, -4 }, { -16041, 10, -4 }, { 36251, 10, -4 }, { -30052, 10, -4 }, { 17713, 10, -4 }, { 20129, 10, -4 }, { 4923, 10, -4 }, { 88, 10, -3 }, { -8307, 10, -4 }, { -1213, 10, -3 }, { -10933, 10, -4 }, { 4091, 10, -3 }, { -33687, 10, -4 }, { -28914, 10, -4 }, { 28629, 10, -4 }, { 25575, 10, -4 }, { -24, 10, -4 }, { 16485, 10, -4 }, { 4414, 10, -4 }, { -12796, 10, -4 }, { 2374, 10, -4 }, { 1779, 10, -4 }, { 35837, 10, -4 }, { 32547, 10, -4 }, { 19424, 10, -4 }, { 53528, 10, -4 }, { 49052, 10, -4 }, { 47648, 10, -4 }, { 5793, 10, -3 }, { 55207, 10, -4 }, { 70202, 10, -4 }, { 72429, 10, -4 }, { 58128, 10, -4 }, { 61792, 10, -4 }, { -53725, 10, -4 }, { -53708, 10, -4 }, { -21737, 10, -4 }, { 34595, 10, -4 }, { -35381, 10, -4 }, { -48596, 10, -4 }, { -32658, 10, -4 }, { -70496, 10, -4 }, { -74381, 10, -4 }, { 74539, 10, -4 }, { -63823, 10, -4 }, { -7507, 10, -3 }, { -66067, 10, -4 }, { -5806, 10, -3 }, { -48626, 10, -4 }, { -49136, 10, -4 }, { -61254, 10, -4 }, { -44074, 10, -4 } }, y { { -19228, 10, -4 }, { 21027, 10, -4 }, { -9177, 10, -4 }, { -19431, 10, -4 }, { 11664, 10, -4 }, { 14426, 10, -4 }, { -325, 10, -3 }, { -7434, 10, -4 }, { 4162, 10, -4 }, { 3188, 10, -4 }, { 9501, 10, -4 }, { 21333, 10, -4 }, { -13413, 10, -4 }, { 27509, 10, -4 }, { -10149, 10, -4 }, { 17862, 10, -4 }, { 24861, 10, -4 }, { -543, 10, -4 }, { -21266, 10, -4 }, { 14064, 10, -4 }, { 14256, 10, -4 }, { 5126, 10, -4 }, { -9256, 10, -4 }, { -14631, 10, -4 }, { -25244, 10, -4 }, { -196, 10, -4 }, { 9586, 10, -4 }, { 11672, 10, -4 }, { 9306, 10, -4 }, { 6208, 10, -4 }, { -15954, 10, -4 }, { -7953, 10, -4 }, { -19631, 10, -4 }, { -28992, 10, -4 }, { -3846, 10, -4 }, { 4731, 10, -4 }, { 2737, 10, -4 }, { 6066, 10, -4 }, { 31554, 10, -4 }, { 21461, 10, -4 }, { -23514, 10, -4 }, { -14145, 10, -4 }, { 36249, 10, -4 }, { 29735, 10, -4 }, { -11724, 10, -4 }, { 24591, 10, -4 }, { 30472, 10, -4 }, { 28808, 10, -4 }, { -21163, 10, -4 }, { -29235, 10, -4 }, { 7465, 10, -4 }, { 12607, 10, -4 }, { 24389, 10, -4 }, { 14711, 10, -4 }, { 22983, 10, -4 }, { 533, 10, -3 }, { -17292, 10, -4 }, { -361, 10, -4 }, { -12042, 10, -4 }, { -14018, 10, -4 }, { -27629, 10, -4 }, { -34644, 10, -4 }, { 9514, 10, -4 }, { -7863, 10, -4 }, { -1917, 10, -4 }, { 6636, 10, -4 }, { 10423, 10, -4 }, { 19569, 10, -4 }, { 9987, 10, -4 }, { 22554, 10, -4 }, { -17944, 10, -4 }, { 30382, 10, -4 }, { 19441, 10, -4 }, { 8868, 10, -4 }, { 2301, 10, -4 }, { 1279, 10, -3 }, { 6461, 10, -4 }, { -14288, 10, -4 }, { -7192, 10, -4 }, { -13222, 10, -4 }, { -25611, 10, -4 }, { -10818, 10, -4 }, { -25377, 10, -4 }, { -26871, 10, -4 }, { -35, 10, -1 }, { -35085, 10, -4 } }, z { { 813, 10, -4 }, { 14341, 10, -4 }, { 827, 10, -4 }, { -6548, 10, -4 }, { 1776, 10, -4 }, { -5773, 10, -4 }, { -1385, 10, -4 }, { 3259, 10, -4 }, { -973, 10, -4 }, { -2747, 10, -4 }, { -6503, 10, -4 }, { -3319, 10, -4 }, { 2164, 10, -4 }, { -2339, 10, -4 }, { -4285, 10, -4 }, { 752, 10, -4 }, { -6185, 10, -4 }, { -1701, 10, -4 }, { -3202, 10, -4 }, { 1704, 10, -3 }, { -21348, 10, -4 }, { 1495, 10, -4 }, { 18583, 10, -4 }, { -812, 10, -3 }, { -2332, 10, -4 }, { 12555, 10, -4 }, { -9971, 10, -4 }, { -4579, 10, -4 }, { 16124, 10, -4 }, { 1023, 10, -4 }, { 258, 10, -4 }, { 6517, 10, -4 }, { -14363, 10, -4 }, { 8148, 10, -4 }, { -12318, 10, -4 }, { 9902, 10, -4 }, { -1362, 10, -3 }, { -16865, 10, -4 }, { -96, 10, -4 }, { -14259, 10, -4 }, { -1061, 10, -4 }, { 13015, 10, -4 }, { -7553, 10, -4 }, { 836, 10, -3 }, { -15105, 10, -4 }, { -504, 10, -3 }, { 414, 10, -4 }, { -16253, 10, -4 }, { -13811, 10, -4 }, { 1493, 10, -4 }, { 21695, 10, -4 }, { 22675, 10, -4 }, { 19192, 10, -4 }, { -26664, 10, -4 }, { -24827, 10, -4 }, { -25101, 10, -4 }, { 21458, 10, -4 }, { 23777, 10, -4 }, { 23032, 10, -4 }, { -18917, 10, -4 }, { 7964, 10, -4 }, { -7815, 10, -4 }, { 17357, 10, -4 }, { 19084, 10, -4 }, { 1237, 10, -3 }, { -10562, 10, -4 }, { -20224, 10, -4 }, { -5476, 10, -4 }, { -15422, 10, -4 }, { -3305, 10, -4 }, { 10433, 10, -4 }, { 15671, 10, -4 }, { 17627, 10, -4 }, { 21637, 10, -4 }, { 21509, 10, -4 }, { 8968, 10, -4 }, { -6875, 10, -4 }, { -1246, 10, -3 }, { 17337, 10, -4 }, { 5379, 10, -4 }, { -15236, 10, -4 }, { -20723, 10, -4 }, { -18628, 10, -4 }, { 18487, 10, -4 }, { 8326, 10, -4 }, { 3835, 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 "00011F7F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1874335, 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 { 71187, 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 { "10076449 9 18270130015990208438", "11456790 92 17988379143808089187", "11524674 6 16917348130438626767", "11578080 2 16987136439993236978", "117089 54 17699864921077984822", "11963148 33 18335132107689309034", "12166972 35 18272936050182241537", "12236239 1 18131914862262618017", "12422481 6 17847062190316436327", "12516196 113 18343300357647872537", "12596602 18 17561082561621432865", "13402501 40 18411139121322795695", "13533116 47 18202282532835796688", "13583140 156 15410892942733748263", "13690498 29 18041561334814892077", "13782708 43 18342738533028753718", "13811026 1 18336263526997664467", "14341114 176 18411984637279920949", "14856354 85 16774077380230304917", "14955137 171 17988924461728860216", "15021287 119 14405179573586075003", "15131766 46 15623937729856548985", "15183329 4 18410577279391380170", "15196674 1 18410011057279553789", "15352257 5 18411139129881010391", "15361156 5 18187096048189224005", "15510800 12 17751088118721441875", "15799311 1 18337408104941466663", "15927050 60 17691691507755028804", "17492 89 18194399984037868158", "17857418 61 18409167714116697479", "1813 80 17385437747911222349", "18222031 100 17530961410250474652", "18608769 82 18409729586555540934", "19319366 153 17240475901754778442", "20028762 73 18342453759475527199", "21130935 74 18202283593745680514", "21236236 1 18412265021820235135", "21267235 1 18409173194463318742", "21682296 61 18271533008904793943", "221357 26 18411419480056018988", "22149856 69 18342188738491478408", "22393880 68 18187357671521052901", "23522609 53 18123502485925067412", "23559900 14 18410288129720055425", "3004659 81 18187364328656895668", "3383291 50 17968382363988136715", "34797466 226 12901551217275399155", "350125 39 18411419509688396837", "3633792 109 18340762642732016413", "4073 2 18187090580506179771", "4093350 32 16415481589001937904", "4325135 7 18333454231669809772", "4461854 278 18127708225819169527", "46194498 28 18113337531428360820", "465052 167 18273218594869228116", "484989 97 18409739460923341882", "5104073 3 18270674256306511448", "54039377 194 18201444606940588646", "59755656 215 18334293145677132071", "9996256 80 18411982451210028710" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67623, 10, -2 }, { 1679, 10, -2 }, { 291, 10, -2 }, { 133, 10, -2 }, { 223, 10, -2 }, { 36, 10, -2 }, { 18, 10, -2 }, { 75, 10, -1 }, { -43, 10, -2 }, { 54, 10, -2 }, { -23, 10, -2 }, { -25, 10, -2 }, { -21, 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 { 1430221, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3767, 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 "2010.05.05" }, value ivec { 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 { "12", "1 -0.68", "15 0.28", "16 0.28", "2 -0.68", "22 0.28", "24 0.28", "3 -0.56", "31 0.28", "4 -0.68", "71 0.4", "72 0.4", "78 0.4" } }, { 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 { 44, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "3 18 26 27 hydrophobe", "3 31 33 34 hydrophobe", "5 6 9 11 14 17 rings", "6 3 22 28 30 31 32 rings", "6 5 6 7 9 13 15 rings", "6 5 7 8 10 12 16 rings", "6 8 10 18 19 24 25 rings" } } }, count { heavy-atom 34, atom-chiral 11, atom-chiral-def 11, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }