PC-Compounds ::= { { id { id cid 443936 }, 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 }, element { f, f, o, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 32, 32, 32, 33, 33, 33, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 13, 22, 14, 30, 17, 56, 24, 28, 34, 30, 31, 34, 11, 14, 15, 21, 12, 16, 37, 13, 20, 38, 17, 18, 19, 24, 17, 39, 40, 19, 41, 42, 43, 23, 25, 26, 44, 45, 22, 46, 47, 48, 49, 50, 23, 51, 27, 28, 52, 53, 54, 29, 55, 31, 57, 58, 59, 31, 60, 32, 33, 61, 62, 35, 63, 64, 36, 65, 66, 67, 68, 69, 70 }, order { single, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 14, bottom 15, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 16, bottom 12, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 13, bottom 20, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 17, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 10, bottom 19, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 15, bottom 13, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 13, top 23, bottom 25, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 2, top 20, bottom 23, below 51, 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, 69, 70 }, conformers { { x { { -2115, 10, -3 }, { -50462, 10, -4 }, { 21316, 10, -4 }, { -12572, 10, -4 }, { 39336, 10, -4 }, { 49154, 10, -4 }, { 39829, 10, -4 }, { -67246, 10, -4 }, { 45978, 10, -4 }, { 6431, 10, -4 }, { -4034, 10, -4 }, { -18437, 10, -4 }, { -2204, 10, -3 }, { 19386, 10, -4 }, { 319, 10, -3 }, { 1622, 10, -4 }, { -11312, 10, -4 }, { -37077, 10, -4 }, { 1689, 10, -3 }, { -28182, 10, -4 }, { 6744, 10, -4 }, { -42734, 10, -4 }, { -4587, 10, -3 }, { 32026, 10, -4 }, { -40268, 10, -4 }, { -40504, 10, -4 }, { -55499, 10, -4 }, { 35195, 10, -4 }, { -50068, 10, -4 }, { 3201, 10, -3 }, { -58338, 10, -4 }, { 32651, 10, -4 }, { 46992, 10, -4 }, { 53296, 10, -4 }, { 55481, 10, -4 }, { 68266, 10, -4 }, { -3723, 10, -4 }, { -19264, 10, -4 }, { 996, 10, -3 }, { 465, 10, -3 }, { -1001, 10, -4 }, { -2118, 10, -4 }, { -12798, 10, -4 }, { 20089, 10, -4 }, { 21609, 10, -4 }, { -26093, 10, -4 }, { -2674, 10, -3 }, { 10577, 10, -4 }, { 13163, 10, -4 }, { -31, 10, -2 }, { -44843, 10, -4 }, { -36606, 10, -4 }, { -51114, 10, -4 }, { -36082, 10, -4 }, { -34886, 10, -4 }, { -17106, 10, -4 }, { -61501, 10, -4 }, { 31153, 10, -4 }, { 30754, 10, -4 }, { -52042, 10, -4 }, { 28194, 10, -4 }, { 26658, 10, -4 }, { 46868, 10, -4 }, { 5156, 10, -3 }, { 65441, 10, -4 }, { 51012, 10, -4 }, { 56804, 10, -4 }, { 72279, 10, -4 }, { 71411, 10, -4 }, { 72103, 10, -4 } }, y { { -603, 10, -4 }, { -2534, 10, -3 }, { -10519, 10, -4 }, { 24475, 10, -4 }, { -6813, 10, -4 }, { 13654, 10, -4 }, { -23529, 10, -4 }, { 5253, 10, -4 }, { 34248, 10, -4 }, { -204, 10, -4 }, { -11392, 10, -4 }, { -6792, 10, -4 }, { 4866, 10, -4 }, { -8339, 10, -4 }, { 10941, 10, -4 }, { -22987, 10, -4 }, { 16175, 10, -4 }, { 9462, 10, -4 }, { -21885, 10, -4 }, { -18584, 10, -4 }, { 5477, 10, -4 }, { -14338, 10, -4 }, { -305, 10, -3 }, { -1649, 10, -4 }, { 16024, 10, -4 }, { 19859, 10, -4 }, { -4315, 10, -4 }, { 11694, 10, -4 }, { 18625, 10, -4 }, { -18375, 10, -4 }, { 6443, 10, -4 }, { -19681, 10, -4 }, { -2125, 10, -3 }, { 25448, 10, -4 }, { -9146, 10, -4 }, { 26146, 10, -4 }, { -14682, 10, -4 }, { -327, 10, -3 }, { 19429, 10, -4 }, { 7271, 10, -4 }, { -22079, 10, -4 }, { -32661, 10, -4 }, { 22526, 10, -4 }, { -30634, 10, -4 }, { -22596, 10, -4 }, { -2631, 10, -3 }, { -23447, 10, -4 }, { -1765, 10, -4 }, { 1432, 10, -3 }, { 8494, 10, -4 }, { -11255, 10, -4 }, { 26313, 10, -4 }, { 16595, 10, -4 }, { 10476, 10, -4 }, { 29174, 10, -4 }, { 32621, 10, -4 }, { -1331, 10, -3 }, { 12047, 10, -4 }, { 19604, 10, -4 }, { 26516, 10, -4 }, { -10785, 10, -4 }, { -28381, 10, -4 }, { -22525, 10, -4 }, { -30253, 10, -4 }, { -10155, 10, -4 }, { 73, 10, -4 }, { -8053, 10, -4 }, { 17901, 10, -4 }, { 35583, 10, -4 }, { 25746, 10, -4 } }, z { { -1174, 10, -3 }, { 8236, 10, -4 }, { -6544, 10, -4 }, { 12474, 10, -4 }, { 20335, 10, -4 }, { 469, 10, -3 }, { -2041, 10, -4 }, { -26228, 10, -4 }, { -5287, 10, -4 }, { 10097, 10, -4 }, { 8147, 10, -4 }, { 10821, 10, -4 }, { 979, 10, -4 }, { 7402, 10, -4 }, { -41, 10, -4 }, { 16313, 10, -4 }, { 1029, 10, -4 }, { 2553, 10, -4 }, { 1441, 10, -3 }, { 9228, 10, -4 }, { 24554, 10, -4 }, { 10607, 10, -4 }, { 1103, 10, -4 }, { 11896, 10, -4 }, { 16184, 10, -4 }, { -8016, 10, -4 }, { -8165, 10, -4 }, { 5486, 10, -4 }, { -17267, 10, -4 }, { -9911, 10, -4 }, { -17884, 10, -4 }, { -24958, 10, -4 }, { -29954, 10, -4 }, { -96, 10, -3 }, { -2642, 10, -3 }, { -1129, 10, -4 }, { -237, 10, -3 }, { 21149, 10, -4 }, { 1326, 10, -4 }, { -10274, 10, -4 }, { 26914, 10, -4 }, { 128, 10, -2 }, { -7793, 10, -4 }, { 8681, 10, -4 }, { 24273, 10, -4 }, { 16727, 10, -4 }, { -514, 10, -4 }, { 31819, 10, -4 }, { 25195, 10, -4 }, { 28184, 10, -4 }, { 20899, 10, -4 }, { 16897, 10, -4 }, { 17818, 10, -4 }, { 2463, 10, -3 }, { -7915, 10, -4 }, { 9719, 10, -4 }, { -9017, 10, -4 }, { -4669, 10, -4 }, { 11596, 10, -4 }, { -24428, 10, -4 }, { -2956, 10, -3 }, { -27837, 10, -4 }, { -40838, 10, -4 }, { -25684, 10, -4 }, { -30852, 10, -4 }, { -30282, 10, -4 }, { -15617, 10, -4 }, { -7077, 10, -4 }, { -5675, 10, -4 }, { 9095, 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 "0006C62000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1081958, 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 { 55926, 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 { "10319926 262 11023833855357415055", "10369192 42 18196940092152802876", "10498660 4 18187644678647528739", "11135926 11 17560809874427624702", "11578080 2 16806981334542343845", "11763715 3 15625397701716781634", "12422481 6 15502363526661270510", "13224815 77 18335698313195285611", "13782708 43 17060054796357722238", "13911987 19 18271520991981711073", "15361156 5 17702676440527841717", "15799311 1 16486976210693489943", "15961568 22 18187645851300961212", "17980427 23 16009025137903190390", "1813 80 14692571001048933514", "18608769 82 18040428924597263731", "20511986 3 17023446600235313379", "20775438 99 18342735230637188934", "22182313 1 18189638166301348082", "22393880 68 18260276234650435087", "23522609 53 16486154888455779433", "23559900 14 18340210687525347874", "23569914 152 17408799921980672637", "2838139 119 18116145765782813136", "34797466 226 18411698786053165845", "44802255 64 17622751008767254428", "46194498 28 18130798819859413414", "513532 50 18334016082312089724" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68523, 10, -2 }, { 151, 10, -1 }, { 313, 10, -2 }, { 246, 10, -2 }, { 37, 10, -2 }, { 83, 10, -2 }, { 132, 10, -2 }, { 506, 10, -2 }, { 93, 10, -1 }, { -356, 10, -2 }, { 19, 10, -2 }, { -74, 10, -2 }, { -103, 10, -2 }, { 266, 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 { 1473398, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3765, 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 "2010.05.05" }, value ivec { 1, 6, 13, 15, 14, 7, 4, 11, 10, 12, 5, 8, 3, 9, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.34", "13 0.34", "14 0.34", "17 0.28", "18 0.28", "2 -0.34", "22 0.48", "23 -0.28", "24 0.45", "26 -0.29", "27 -0.14", "28 0.34", "29 -0.14", "3 -0.43", "30 0.66", "31 0.54", "32 0.06", "34 0.66", "36 0.06", "4 -0.68", "5 -0.57", "55 0.15", "56 0.4", "57 0.15", "6 -0.43", "60 0.15", "7 -0.57", "8 -0.57", "9 -0.57" } }, { 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 { 94, 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 { "11", "1 35 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 10 11 14 16 19 rings", "6 10 11 12 13 15 17 rings", "6 12 13 18 20 22 23 rings", "6 18 23 26 27 29 31 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 2 } } }