PC-Compounds ::= { { id { id cid 6437357 }, 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 }, element { s, s, o, o, o, 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, 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, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 16, 17, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 24, 24, 24, 24, 25, 27, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 18, 28, 23, 25, 10, 19, 12, 27, 26, 17, 23, 18, 20, 26, 65, 66, 10, 11, 12, 34, 13, 35, 36, 37, 38, 15, 14, 39, 17, 40, 26, 42, 18, 21, 22, 41, 25, 43, 44, 45, 23, 28, 46, 47, 48, 29, 49, 30, 32, 33, 50, 51, 52, 53, 54, 55, 31, 56, 31, 57, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 12, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 13, bottom 9, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 18, top 21, bottom 22, below 41, parity any, type tetrahedral }, planar { left 12, ltop 4, lbottom 9, right 15, rtop 42, rbottom 26, parity opposite, type planar }, planar { left 13, ltop 10, lbottom 39, right 14, rtop 40, rbottom 17, parity opposite, type planar }, planar { left 22, ltop 16, lbottom 49, right 29, rtop 56, rbottom 31, parity opposite, type planar }, planar { left 30, ltop 24, lbottom 57, right 31, rtop 58, rbottom 29, parity opposite, type planar } }, 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 }, conformers { { x { { -23765, 10, -4 }, { -4528, 10, -4 }, { 50606, 10, -4 }, { 66373, 10, -4 }, { 60119, 10, -4 }, { 10068, 10, -4 }, { -24241, 10, -4 }, { 39218, 10, -4 }, { 60795, 10, -4 }, { 51293, 10, -4 }, { 74869, 10, -4 }, { 61687, 10, -4 }, { 37194, 10, -4 }, { 30551, 10, -4 }, { 58063, 10, -4 }, { -45091, 10, -4 }, { 17181, 10, -4 }, { -31322, 10, -4 }, { 42279, 10, -4 }, { -1194, 10, -3 }, { -45642, 10, -4 }, { -55697, 10, -4 }, { -169, 10, -3 }, { -9702, 10, -3 }, { 11234, 10, -4 }, { 52919, 10, -4 }, { 60805, 10, -4 }, { -9799, 10, -4 }, { -66717, 10, -4 }, { -86881, 10, -4 }, { -75861, 10, -4 }, { -110959, 10, -4 }, { -94099, 10, -4 }, { 56969, 10, -4 }, { 55352, 10, -4 }, { 79351, 10, -4 }, { 81521, 10, -4 }, { 74588, 10, -4 }, { 3234, 10, -3 }, { 35844, 10, -4 }, { -48353, 10, -4 }, { 58801, 10, -4 }, { 44552, 10, -4 }, { 31675, 10, -4 }, { 44237, 10, -4 }, { -55763, 10, -4 }, { -38825, 10, -4 }, { -42715, 10, -4 }, { -53691, 10, -4 }, { -97097, 10, -4 }, { 15023, 10, -4 }, { 65797, 10, -4 }, { 49926, 10, -4 }, { 62686, 10, -4 }, { -1067, 10, -4 }, { -68892, 10, -4 }, { -88927, 10, -4 }, { -73454, 10, -4 }, { -111562, 10, -4 }, { -113573, 10, -4 }, { -11857, 10, -3 }, { -84398, 10, -4 }, { -101707, 10, -4 }, { -94078, 10, -4 }, { 34359, 10, -4 }, { 3345, 10, -3 } }, y { { -21093, 10, -4 }, { 9831, 10, -4 }, { 25347, 10, -4 }, { 2333, 10, -4 }, { -29014, 10, -4 }, { 4451, 10, -4 }, { -8275, 10, -4 }, { -22699, 10, -4 }, { 5238, 10, -4 }, { 17235, 10, -4 }, { 9862, 10, -4 }, { -3894, 10, -4 }, { 12803, 10, -4 }, { 1632, 10, -3 }, { -16837, 10, -4 }, { -20596, 10, -4 }, { 12535, 10, -4 }, { -16054, 10, -4 }, { 36649, 10, -4 }, { -6103, 10, -4 }, { -29849, 10, -4 }, { -9484, 10, -4 }, { 2323, 10, -4 }, { 15681, 10, -4 }, { 16558, 10, -4 }, { -23476, 10, -4 }, { -3568, 10, -4 }, { -12194, 10, -4 }, { -8073, 10, -4 }, { 4465, 10, -4 }, { 3057, 10, -4 }, { 9855, 10, -4 }, { 26665, 10, -4 }, { -165, 10, -4 }, { 23366, 10, -4 }, { 16288, 10, -4 }, { 1293, 10, -4 }, { 15535, 10, -4 }, { 6533, 10, -4 }, { 22677, 10, -4 }, { -27093, 10, -4 }, { -2358, 10, -3 }, { 41765, 10, -4 }, { 34017, 10, -4 }, { 43692, 10, -4 }, { -33759, 10, -4 }, { -38347, 10, -4 }, { -24403, 10, -4 }, { -1991, 10, -4 }, { 20422, 10, -4 }, { 22857, 10, -4 }, { -12989, 10, -4 }, { -481, 10, -3 }, { 3261, 10, -4 }, { -11955, 10, -4 }, { -15459, 10, -4 }, { -3064, 10, -4 }, { 10396, 10, -4 }, { 4929, 10, -4 }, { 2468, 10, -4 }, { 17729, 10, -4 }, { 3138, 10, -3 }, { 34533, 10, -4 }, { 22737, 10, -4 }, { -26796, 10, -4 }, { -18101, 10, -4 } }, z { { -1443, 10, -3 }, { 23892, 10, -4 }, { -18077, 10, -4 }, { 14751, 10, -4 }, { -1779, 10, -3 }, { 3246, 10, -4 }, { 8014, 10, -4 }, { -10606, 10, -4 }, { -8767, 10, -4 }, { -6337, 10, -4 }, { -12814, 10, -4 }, { 3351, 10, -4 }, { -334, 10, -3 }, { 7803, 10, -4 }, { 2727, 10, -4 }, { 3039, 10, -4 }, { 11661, 10, -4 }, { 129, 10, -4 }, { -16039, 10, -4 }, { 2181, 10, -4 }, { 15515, 10, -4 }, { 3822, 10, -4 }, { 8724, 10, -4 }, { -919, 10, -3 }, { 23235, 10, -4 }, { -9563, 10, -4 }, { 2633, 10, -3 }, { -9975, 10, -4 }, { -3713, 10, -4 }, { -9825, 10, -4 }, { -2289, 10, -4 }, { -6737, 10, -4 }, { 1071, 10, -4 }, { -17519, 10, -4 }, { 1828, 10, -4 }, { -5155, 10, -4 }, { -14366, 10, -4 }, { -22178, 10, -4 }, { -10785, 10, -4 }, { 14893, 10, -4 }, { -523, 10, -3 }, { 1119, 10, -3 }, { -6626, 10, -4 }, { -16604, 10, -4 }, { -24184, 10, -4 }, { 17019, 10, -4 }, { 14353, 10, -4 }, { 24565, 10, -4 }, { 11489, 10, -4 }, { -19094, 10, -4 }, { 31164, 10, -4 }, { 28839, 10, -4 }, { 25677, 10, -4 }, { 34686, 10, -4 }, { -16349, 10, -4 }, { -11381, 10, -4 }, { -17436, 10, -4 }, { 5343, 10, -4 }, { 3035, 10, -4 }, { -14398, 10, -4 }, { -7019, 10, -4 }, { -838, 10, -4 }, { 552, 10, -4 }, { 113, 10, -2 }, { -18514, 10, -4 }, { -3628, 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 "006239ED0000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 602524, 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 { 55823, 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 { "11146346 171 18408892850298176131", "11181472 205 18408611356917619980", "12838862 33 17632855352483967278", "14040221 8 18260838055196263212", "14117953 113 17560528321978389030", "15183329 4 18342463659363782768", "15274700 259 18341603769322288517", "190975 80 7997969081711502949", "21792934 111 17988352686024133042", "21814621 53 17895768408001001251", "2747138 104 13117993388839547581", "3004659 81 18340492270276953152", "4098825 35 18114180873678106348", "4144715 1 17970636418500694611", "474113 269 17560802078439730798", "5223283 242 17822005372675858380", "59682541 35 11746934300668134413", "6086070 43 17417525930127606355", "9689198 14 17312822693489288281" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65427, 10, -2 }, { 3103, 10, -2 }, { 333, 10, -2 }, { 201, 10, -2 }, { 6654, 10, -2 }, { 6, 10, -2 }, { -89, 10, -2 }, { 1169, 10, -2 }, { 1017, 10, -2 }, { -119, 10, -2 }, { 117, 10, -2 }, { -287, 10, -2 }, { 35, 10, -2 }, { 64, 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 { 1312502, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3888, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 10, 45, 71, 129, 112, 47, 70, 17, 64, 35, 22, 138, 118, 34, 50, 49, 116, 103, 105, 52, 3, 96, 83, 43, 44, 86, 31, 113, 134, 51, 26, 128, 133, 46, 127, 98, 11, 77, 32, 91, 99, 131, 117, 100, 76, 55, 95, 122, 74, 139, 19, 79, 109, 39, 78, 106, 123, 24, 53, 67, 124, 101, 65, 84, 121, 7, 75, 33, 5, 115, 132, 93, 1, 2, 29, 92, 130, 94, 48, 9, 80, 16, 41, 114, 73, 90, 25, 21, 57, 137, 6, 87, 27, 42, 13, 37, 63, 28, 97, 72, 81, 38, 8, 104, 69, 140, 66, 61, 56, 20, 68, 120, 30, 111, 23, 14, 40, 110, 88, 136, 107, 54, 135, 119, 15, 141, 36, 59, 60, 82, 62, 126, 85, 89, 108, 102, 18, 4, 125, 12, 58 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "10 0.42", "12 -0.06", "13 -0.29", "14 -0.1", "15 -0.14", "16 0.32", "17 0.18", "18 0.2", "19 0.28", "2 -0.08", "20 0.23", "22 -0.29", "23 0.38", "24 0.14", "25 -0.11", "26 0.62", "27 0.28", "28 -0.11", "29 -0.15", "3 -0.56", "30 -0.29", "31 -0.15", "39 0.15", "4 -0.36", "40 0.15", "42 0.15", "49 0.15", "5 -0.57", "51 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.57", "65 0.37", "66 0.37", "7 -0.57", "8 -0.8", "9 0.14" } }, { 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 { 12, 10, 0 } }, { 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 { "11", "1 11 hydrophobe", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "3 24 32 33 hydrophobe", "5 1 7 18 20 28 rings", "5 2 6 17 23 25 rings" } } }, count { heavy-atom 33, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }