PC-Compounds ::= { { id { id cid 61104330 }, 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 }, element { s, f, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 7, 17, 13, 9, 6, 9, 21, 14, 34, 35, 7, 10, 11, 9, 12, 13, 15, 22, 16, 23, 14, 24, 18, 19, 16, 25, 26, 20, 27, 28, 19, 29, 30, 31, 32, 33 }, order { single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 25265, 10, -4 }, { -906, 10, -3 }, { -6814, 10, -4 }, { 4563, 10, -4 }, { -55061, 10, -4 }, { 18097, 10, -4 }, { 28393, 10, -4 }, { -19539, 10, -4 }, { -6843, 10, -4 }, { 21001, 10, -4 }, { 41593, 10, -4 }, { -31135, 10, -4 }, { -2014, 10, -3 }, { -43332, 10, -4 }, { 34201, 10, -4 }, { 44499, 10, -4 }, { 26475, 10, -4 }, { -32336, 10, -4 }, { -43931, 10, -4 }, { 24106, 10, -4 }, { 324, 10, -3 }, { 13726, 10, -4 }, { 49776, 10, -4 }, { -30751, 10, -4 }, { 36482, 10, -4 }, { 54777, 10, -4 }, { 36414, 10, -4 }, { 19055, 10, -4 }, { -32797, 10, -4 }, { -53374, 10, -4 }, { 24866, 10, -4 }, { 31533, 10, -4 }, { 1412, 10, -3 }, { -63903, 10, -4 }, { -54635, 10, -4 } }, y { { -17615, 10, -4 }, { -17066, 10, -4 }, { 22551, 10, -4 }, { 3383, 10, -4 }, { 11519, 10, -4 }, { 7567, 10, -4 }, { -89, 10, -3 }, { 3758, 10, -4 }, { 10736, 10, -4 }, { 20529, 10, -4 }, { 3615, 10, -4 }, { 10928, 10, -4 }, { -10071, 10, -4 }, { 427, 10, -3 }, { 25032, 10, -4 }, { 16577, 10, -4 }, { -26872, 10, -4 }, { -1673, 10, -3 }, { -956, 10, -3 }, { -41661, 10, -4 }, { -6151, 10, -4 }, { 27728, 10, -4 }, { -2807, 10, -4 }, { 21708, 10, -4 }, { 35117, 10, -4 }, { 20085, 10, -4 }, { -25375, 10, -4 }, { -23043, 10, -4 }, { -27497, 10, -4 }, { -14864, 10, -4 }, { -47143, 10, -4 }, { -4586, 10, -3 }, { -43512, 10, -4 }, { 6693, 10, -4 }, { 21544, 10, -4 } }, z { { -1065, 10, -3 }, { 5832, 10, -4 }, { 6373, 10, -4 }, { -963, 10, -4 }, { -5861, 10, -4 }, { -96, 10, -3 }, { -5087, 10, -4 }, { 1268, 10, -4 }, { 2554, 10, -4 }, { 3298, 10, -4 }, { -4953, 10, -4 }, { -1678, 10, -4 }, { 2993, 10, -4 }, { -2896, 10, -4 }, { 3432, 10, -4 }, { -693, 10, -4 }, { 4897, 10, -4 }, { 1774, 10, -4 }, { -1172, 10, -4 }, { 2491, 10, -4 }, { -4257, 10, -4 }, { 6722, 10, -4 }, { -8121, 10, -4 }, { -3088, 10, -4 }, { 6762, 10, -4 }, { -582, 10, -4 }, { 9235, 10, -4 }, { 11978, 10, -4 }, { 3118, 10, -4 }, { -2095, 10, -4 }, { 1194, 10, -3 }, { -4378, 10, -4 }, { -1612, 10, -4 }, { -6758, 10, -4 }, { -7126, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03A460CA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 68503, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35521, 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 { "10616163 171 18339363096787821207", "11370993 70 18337389465005084362", "11578080 2 17387402446620296118", "12107183 9 17765722317300904449", "12553582 1 17764042267907900150", "12730499 353 18409175432368315275", "12788726 201 17632021832149077841", "13533116 47 18341328895203545171", "138480 1 18122062005638961122", "14866123 147 16827839886223192754", "15196674 1 18411420647770100383", "15375358 24 18337391646579360936", "15536298 74 18411982438135385107", "17492 89 18411139091522268863", "18681886 176 18263924522455293904", "200 152 17632581582193548809", "20369508 70 18338515218856821254", "20567600 347 18114178691977573874", "20645477 56 18260266361190703437", "20645477 70 18201723946241821406", "21279426 13 18192428572668684877", "21421861 104 18262799558307353794", "22393880 68 18341337772621793958", "23402539 116 18336820991454981093", "23557571 272 17385719171400969189", "23559900 14 18411134740756704168", "239999 70 18131078142867630636", "2871803 45 18341619217744476428", "3004659 81 18260829254940076686", "33824 294 18412546535287926294", "34934 24 18343016722276082383", "3545911 37 18410295839091315349", "4214541 1 18410856602975058637", "495365 180 18131057260267320616", "5104073 3 18410857685079614017", "543358 83 18340492153394951378", "59755656 215 18409167688721641796", "7364860 26 18410573947066802114", "9709674 26 18411144666051656895" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39234, 10, -2 }, { 98, 10, -1 }, { 355, 10, -2 }, { 79, 10, -2 }, { 739, 10, -2 }, { 325, 10, -2 }, { -7, 10, -2 }, { -195, 10, -2 }, { -146, 10, -2 }, { -408, 10, -2 }, { 66, 10, -2 }, { -2, 10, -1 }, { 13, 10, -2 }, { 37, 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 { 820943, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 225, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 44, 21, 12, 20, 36, 17, 15, 34, 9, 22, 10, 18, 39, 14, 38, 23, 13, 24, 45, 16, 40, 28, 7, 26, 11, 35, 42, 33, 4, 3, 32, 29, 37, 41, 5, 30, 25, 43, 6, 31, 8, 2, 19, 27 } } } } }, 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 -0.33", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.19", "14 0.1", "15 -0.15", "16 -0.15", "17 0.23", "18 -0.15", "19 -0.15", "2 -0.19", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "29 0.15", "3 -0.57", "30 0.15", "34 0.4", "35 0.4", "4 -0.55", "5 -0.9", "6 0.12", "7 0.1", "8 0.09", "9 0.54" } }, { 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 { 5, 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 { "7", "1 20 hydrophobe", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 6 7 10 11 15 16 rings", "6 8 12 13 14 18 19 rings" } } }, count { heavy-atom 20, 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 2 } } }