PC-Compounds ::= { { id { id cid 16752 }, 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 }, element { f, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 32, 32, 33, 33, 34, 34, 35, 36 }, aid2 { 12, 13, 58, 17, 60, 23, 28, 31, 30, 31, 35, 36, 10, 13, 15, 20, 11, 14, 37, 12, 19, 38, 17, 18, 16, 23, 16, 39, 40, 17, 41, 42, 24, 43, 44, 22, 25, 26, 21, 45, 46, 47, 48, 49, 22, 50, 51, 27, 28, 52, 53, 54, 55, 56, 57, 29, 59, 30, 61, 62, 63, 30, 64, 32, 33, 34, 35, 65, 36, 66, 67, 68 }, order { single, single, single, single, single, double, single, single, double, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 15, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 14, bottom 11, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 12, bottom 19, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 17, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 9, bottom 16, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 13, top 14, bottom 24, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 15, bottom 12, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 12, top 22, bottom 25, below 26, parity clockwise, 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 }, conformers { { x { { 30158, 10, -4 }, { -9876, 10, -4 }, { 16906, 10, -4 }, { -29365, 10, -4 }, { -41807, 10, -4 }, { 75302, 10, -4 }, { -41699, 10, -4 }, { -8983, 10, -3 }, { 2302, 10, -4 }, { 14553, 10, -4 }, { 27911, 10, -4 }, { 29816, 10, -4 }, { -9006, 10, -4 }, { 10713, 10, -4 }, { 4001, 10, -4 }, { -4627, 10, -4 }, { 17394, 10, -4 }, { 4382, 10, -3 }, { 39547, 10, -4 }, { 549, 10, -4 }, { 53125, 10, -4 }, { 546, 10, -2 }, { -22703, 10, -4 }, { -8304, 10, -4 }, { 45454, 10, -4 }, { 45833, 10, -4 }, { 64638, 10, -4 }, { -27746, 10, -4 }, { 55799, 10, -4 }, { 6601, 10, -3 }, { -47617, 10, -4 }, { -62367, 10, -4 }, { -69207, 10, -4 }, { -68781, 10, -4 }, { -82952, 10, -4 }, { -82546, 10, -4 }, { 15144, 10, -4 }, { 27808, 10, -4 }, { 13055, 10, -4 }, { 16163, 10, -4 }, { 3858, 10, -4 }, { -4133, 10, -4 }, { -9034, 10, -4 }, { 1809, 10, -3 }, { 38483, 10, -4 }, { 39234, 10, -4 }, { -2204, 10, -4 }, { -732, 10, -3 }, { 9606, 10, -4 }, { 6099, 10, -3 }, { 54243, 10, -4 }, { -3386, 10, -4 }, { -19121, 10, -4 }, { -5241, 10, -4 }, { 41943, 10, -4 }, { 4014, 10, -3 }, { 56001, 10, -4 }, { -10851, 10, -4 }, { 38742, 10, -4 }, { 19598, 10, -4 }, { 72037, 10, -4 }, { -24935, 10, -4 }, { -23595, 10, -4 }, { 56688, 10, -4 }, { -6428, 10, -3 }, { -63648, 10, -4 }, { -88985, 10, -4 }, { -88263, 10, -4 } }, y { { 4687, 10, -4 }, { -1174, 10, -3 }, { 13465, 10, -4 }, { -23535, 10, -4 }, { 346, 10, -4 }, { 22437, 10, -4 }, { 23361, 10, -4 }, { 9712, 10, -4 }, { -9083, 10, -4 }, { -16474, 10, -4 }, { -1188, 10, -3 }, { 3424, 10, -4 }, { -16506, 10, -4 }, { -31235, 10, -4 }, { 5904, 10, -4 }, { -31455, 10, -4 }, { 11761, 10, -4 }, { 868, 10, -3 }, { -20097, 10, -4 }, { -11174, 10, -4 }, { -15137, 10, -4 }, { -39, 10, -3 }, { -14235, 10, -4 }, { -39772, 10, -4 }, { 8417, 10, -4 }, { 23168, 10, -4 }, { 4073, 10, -4 }, { 38, 10, -4 }, { 27672, 10, -4 }, { 18399, 10, -4 }, { 12705, 10, -4 }, { 11658, 10, -4 }, { 21695, 10, -4 }, { 682, 10, -4 }, { 2025, 10, -3 }, { 178, 10, -4 }, { -14285, 10, -4 }, { -13648, 10, -4 }, { -35222, 10, -4 }, { -37295, 10, -4 }, { 7648, 10, -4 }, { 11751, 10, -4 }, { -36473, 10, -4 }, { 21754, 10, -4 }, { -30641, 10, -4 }, { -19721, 10, -4 }, { -21449, 10, -4 }, { -4686, 10, -4 }, { -8983, 10, -4 }, { -20945, 10, -4 }, { -17049, 10, -4 }, { -36032, 10, -4 }, { -39637, 10, -4 }, { -50197, 10, -4 }, { -936, 10, -4 }, { 16605, 10, -4 }, { 9543, 10, -4 }, { -2135, 10, -4 }, { 30523, 10, -4 }, { 22599, 10, -4 }, { -2652, 10, -4 }, { 4659, 10, -4 }, { 5842, 10, -4 }, { 3818, 10, -3 }, { 30383, 10, -4 }, { -7302, 10, -4 }, { 27778, 10, -4 }, { -8172, 10, -4 } }, z { { 12142, 10, -4 }, { 16879, 10, -4 }, { -20096, 10, -4 }, { -673, 10, -3 }, { -815, 10, -4 }, { 17264, 10, -4 }, { -1302, 10, -4 }, { 3286, 10, -4 }, { -4226, 10, -4 }, { 1588, 10, -4 }, { -446, 10, -3 }, { -166, 10, -3 }, { 3494, 10, -4 }, { 586, 10, -4 }, { -983, 10, -4 }, { 2935, 10, -4 }, { -6017, 10, -4 }, { -6743, 10, -4 }, { 1393, 10, -4 }, { -19524, 10, -4 }, { -3433, 10, -4 }, { -688, 10, -4 }, { -2208, 10, -4 }, { 15189, 10, -4 }, { -22114, 10, -4 }, { -2531, 10, -4 }, { 7025, 10, -4 }, { -2057, 10, -4 }, { 5152, 10, -4 }, { 10355, 10, -4 }, { -556, 10, -4 }, { 788, 10, -4 }, { 7239, 10, -4 }, { -4457, 10, -4 }, { 8228, 10, -4 }, { -2944, 10, -4 }, { 12375, 10, -4 }, { -15261, 10, -4 }, { -9356, 10, -4 }, { 7902, 10, -4 }, { 9824, 10, -4 }, { -5375, 10, -4 }, { -5777, 10, -4 }, { -1543, 10, -4 }, { -1419, 10, -4 }, { 12364, 10, -4 }, { -22098, 10, -4 }, { -23509, 10, -4 }, { -2521, 10, -3 }, { 1539, 10, -4 }, { -14167, 10, -4 }, { 24229, 10, -4 }, { 1686, 10, -3 }, { 1381, 10, -3 }, { -2657, 10, -3 }, { -27069, 10, -4 }, { -24966, 10, -4 }, { 17269, 10, -4 }, { -6267, 10, -4 }, { -22056, 10, -4 }, { 11235, 10, -4 }, { -11573, 10, -4 }, { 6168, 10, -4 }, { 765, 10, -3 }, { 11446, 10, -4 }, { -9686, 10, -4 }, { 13195, 10, -4 }, { -6861, 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 "0000417000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1280102, 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 { 66074, 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 18113899372673317345", "10411042 1 17689435988843192718", "10673678 19 18272374135606237911", "11136131 41 18041835087651674067", "11456790 92 18408879629639097248", "11578080 2 17344606335957855248", "12035758 1 17530677714817545358", "12422481 6 17313101930291958318", "12539765 74 18060425685750841647", "12838862 33 18336531773443649989", "12925494 130 18267580389489391352", "13540713 5 17170686754907625014", "13673619 4 10881392141174636830", "13782708 43 11530756037416269657", "13811026 1 18411420630685248411", "14190465 44 18189618409172328057", "14565420 104 18187646869223852907", "14849402 71 18341611538475424217", "15183329 4 18060427893411315409", "15238133 3 18334299811999119324", "15510800 12 11963659002642197713", "1577012 14 18343579625897421669", "15840311 113 18341051834883645989", "16126227 98 18341894113110669491", "18608769 82 18340205289152234075", "19302320 297 18260550060660332084", "19611394 137 17969800738524754859", "20157964 124 18343303639261375534", "20554085 129 18059564806864100810", "20715895 44 18411139156251778640", "21033648 29 18261115200835428482", "21298829 104 18411698811469717020", "21403212 168 17749382668168155299", "21424621 283 18412824690012233321", "21521721 280 18412265013124727931", "22224240 67 18335137588208892517", "23559900 14 18339094769776694518", "24771293 8 18410288155263051908", "2838139 119 18412820262001457389", "335352 9 18336271159175778782", "3633792 109 18131074818652899594", "3711267 37 17845664642956840657", "3918712 181 18341325618207705361", "4073 2 18333739009988489843", "4093350 32 17704072872024304676", "4173938 188 18339648936770039059", "4340502 62 18408040697882387516", "4516262 110 18337662045784923151", "5104073 3 17242170374069532160", "5372103 7 15768910507627791370", "5385378 56 18334293124123369315", "563151 248 15213021578692906185", "57527293 21 16226332641892572918", "5758199 1 18410576172059996649", "59682541 35 18187373130210735809", "99344 41 18409448073262150493" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69339, 10, -2 }, { 2208, 10, -2 }, { 353, 10, -2 }, { 132, 10, -2 }, { 3625, 10, -2 }, { 205, 10, -2 }, { -27, 10, -2 }, { -2008, 10, -2 }, { 476, 10, -2 }, { -106, 10, -2 }, { 115, 10, -2 }, { -136, 10, -2 }, { -1, 10, -1 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1518549, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3752, 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, 20, 8, 17, 24, 18, 3, 13, 22, 19, 14, 21, 7, 10, 5, 16, 9, 2, 11, 15, 23, 12, 6, 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 { "35", "1 -0.34", "12 0.34", "13 0.34", "17 0.28", "18 0.28", "2 -0.68", "21 0.14", "22 -0.28", "23 0.45", "26 -0.29", "27 -0.14", "28 0.34", "29 -0.14", "3 -0.68", "30 0.54", "31 0.63", "32 0.09", "33 -0.15", "34 -0.15", "35 0.16", "36 0.16", "4 -0.57", "5 -0.43", "58 0.4", "59 0.15", "6 -0.57", "60 0.4", "61 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.57", "8 -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 { 64, 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 { "13", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 9 10 13 14 16 rings", "6 11 12 18 19 21 22 rings", "6 18 22 26 27 29 30 rings", "6 8 32 33 34 35 36 rings", "6 9 10 11 12 15 17 rings" } } }, count { heavy-atom 36, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }