PC-Compounds ::= { { id { id cid 68185279 }, 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 }, element { o, o, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 26 }, aid2 { 12, 13, 21, 26, 10, 11, 14, 7, 15, 18, 14, 15, 14, 17, 19, 23, 25, 25, 46, 47, 12, 27, 28, 13, 29, 30, 31, 32, 33, 34, 16, 17, 19, 20, 21, 35, 36, 37, 22, 23, 38, 39, 24, 40, 41, 25, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, 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, double, single, single, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 32171, 10, -4 }, { 32205, 10, -4 }, { 17077, 10, -4 }, { 12931, 10, -4 }, { 17065, 10, -4 }, { -3595, 10, -4 }, { 2676, 10, -4 }, { -43985, 10, -4 }, { -66166, 10, -4 }, { 11877, 10, -4 }, { 31658, 10, -4 }, { 17916, 10, -4 }, { 36647, 10, -4 }, { 9797, 10, -4 }, { 9103, 10, -4 }, { -4656, 10, -4 }, { -11025, 10, -4 }, { 26378, 10, -4 }, { -8007, 10, -4 }, { -25241, 10, -4 }, { 32221, 10, -4 }, { -33963, 10, -4 }, { -30708, 10, -4 }, { -4769, 10, -3 }, { -52152, 10, -4 }, { 37464, 10, -4 }, { 977, 10, -4 }, { 14579, 10, -4 }, { 36214, 10, -4 }, { 34792, 10, -4 }, { 14392, 10, -4 }, { 14998, 10, -4 }, { 47592, 10, -4 }, { 33238, 10, -4 }, { 26129, 10, -4 }, { 32543, 10, -4 }, { -17749, 10, -4 }, { 26283, 10, -4 }, { 42491, 10, -4 }, { -30269, 10, -4 }, { -24461, 10, -4 }, { -54555, 10, -4 }, { 37251, 10, -4 }, { 31353, 10, -4 }, { 47829, 10, -4 }, { -72162, 10, -4 }, { -69385, 10, -4 } }, y { { 45028, 10, -4 }, { -272, 10, -2 }, { 21709, 10, -4 }, { -25061, 10, -4 }, { -136, 10, -3 }, { 11009, 10, -4 }, { -33779, 10, -4 }, { 6981, 10, -4 }, { 4009, 10, -4 }, { 32455, 10, -4 }, { 21491, 10, -4 }, { 45795, 10, -4 }, { 35419, 10, -4 }, { 9791, 10, -4 }, { -12154, 10, -4 }, { -12443, 10, -4 }, { -297, 10, -4 }, { -29868, 10, -4 }, { -26034, 10, -4 }, { 729, 10, -4 }, { -3646, 10, -3 }, { -3293, 10, -4 }, { 5752, 10, -4 }, { -2184, 10, -4 }, { 297, 10, -3 }, { -33005, 10, -4 }, { 334, 10, -2 }, { 30262, 10, -4 }, { 18254, 10, -4 }, { 14584, 10, -4 }, { 48804, 10, -4 }, { 5363, 10, -3 }, { 35571, 10, -4 }, { 38366, 10, -4 }, { -36913, 10, -4 }, { -21315, 10, -4 }, { -30693, 10, -4 }, { -45259, 10, -4 }, { -39678, 10, -4 }, { -7245, 10, -4 }, { 9049, 10, -4 }, { -5287, 10, -4 }, { -25462, 10, -4 }, { -41523, 10, -4 }, { -36158, 10, -4 }, { -2481, 10, -4 }, { 7715, 10, -4 } }, z { { -2159, 10, -4 }, { -1319, 10, -3 }, { 2116, 10, -4 }, { 7918, 10, -4 }, { 5191, 10, -4 }, { 1293, 10, -4 }, { 7972, 10, -4 }, { -13624, 10, -4 }, { -5444, 10, -4 }, { -6449, 10, -4 }, { 3706, 10, -4 }, { -2209, 10, -4 }, { 7397, 10, -4 }, { 2909, 10, -4 }, { 5774, 10, -4 }, { 432, 10, -3 }, { 2001, 10, -4 }, { 10049, 10, -4 }, { 5777, 10, -4 }, { 308, 10, -4 }, { -2398, 10, -4 }, { 10364, 10, -4 }, { -11391, 10, -4 }, { 8439, 10, -4 }, { -3624, 10, -4 }, { -25045, 10, -4 }, { -5889, 10, -4 }, { -16852, 10, -4 }, { -5732, 10, -4 }, { 1162, 10, -3 }, { 7732, 10, -4 }, { -9274, 10, -4 }, { 745, 10, -3 }, { 17396, 10, -4 }, { 18434, 10, -4 }, { 13028, 10, -4 }, { 5329, 10, -4 }, { -5151, 10, -4 }, { -324, 10, -4 }, { 19795, 10, -4 }, { -19645, 10, -4 }, { 16248, 10, -4 }, { -32955, 10, -4 }, { -28183, 10, -4 }, { -23504, 10, -4 }, { -497, 10, -4 }, { -143, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04106CBF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 792802, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50861, 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 { "10411042 1 18048870806069142258", "12107183 9 18045199786638488104", "12173636 292 17687743156951198221", "12293681 160 18043837311268933530", "12553582 1 18048885087130488811", "12788726 201 17181088830358466521", "13009979 54 17773601516499160673", "13140716 1 18191020312536299224", "13540713 4 18187938326063255643", "13590594 115 17977956687382043337", "138480 1 18264481789322398801", "13911987 19 18044681722718292366", "13955234 65 18335419067412018811", "14790565 3 17975413834925184265", "15081414 286 18411419466981154834", "15230672 131 18044942518619501828", "15475509 8 17626686907152078759", "15664445 248 18127417743699154382", "15775530 1 17825130304670463211", "16087824 20 17257084871296777541", "1813 80 17986111803373657927", "18785283 64 18334289898491731722", "20028762 73 17548706635102740679", "21033648 29 17977939408708025673", "21049683 271 18115035108028608533", "23558518 356 17537997352929031954", "23559900 14 18410572911541554754", "24771293 8 18272079453889552490", "24771750 20 18119831324331685334", "283562 15 17758118099141632738", "3091708 16 9471631287208286840", "3298306 158 18337681935366890676", "350125 39 17687466076200791745", "352729 6 18121217850980078088", "4017518 198 17987518286196029340", "474 4 18338230583063911577", "5265222 85 17757850187988128068", "532947 4 18410012143589742528", "5385378 56 18410011065595740945", "6669772 16 18341056332146876206", "9981440 41 18048309247916551835" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48846, 10, -2 }, { 94, 10, -1 }, { 612, 10, -2 }, { 129, 10, -2 }, { 1519, 10, -2 }, { 31, 10, -1 }, { 69, 10, -2 }, { 103, 10, -2 }, { 248, 10, -2 }, { -122, 10, -1 }, { 65, 10, -2 }, { -6, 10, -1 }, { -107, 10, -2 }, { 197, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1059323, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2662, 10, -1 } } } } }, 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, 31, 47, 38, 51, 66, 65, 55, 36, 15, 43, 27, 24, 21, 68, 56, 62, 8, 12, 17, 60, 25, 50, 10, 33, 28, 14, 42, 45, 49, 59, 54, 58, 46, 18, 29, 26, 30, 39, 16, 48, 35, 57, 19, 7, 22, 61, 63, 64, 37, 67, 20, 69, 44, 53, 32, 34, 40, 13, 4, 6, 3, 41, 23, 9, 11, 52, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "30", "1 -0.56", "10 0.37", "11 0.37", "12 0.28", "13 0.28", "14 0.72", "15 0.11", "17 0.31", "18 0.26", "19 0.14", "2 -0.56", "21 0.28", "22 -0.15", "23 0.16", "24 -0.15", "25 0.41", "26 0.28", "3 -0.84", "37 0.15", "4 0.31", "40 0.15", "41 0.15", "42 0.15", "46 0.4", "47 0.4", "5 -0.57", "6 -0.62", "7 -0.71", "8 -0.62", "9 -0.9" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 7 acceptor", "1 9 donor", "3 8 9 25 cation", "4 3 5 6 14 cation", "5 4 7 15 16 19 rings", "6 1 3 10 11 12 13 rings", "6 5 6 14 15 16 17 rings", "6 8 20 22 23 24 25 rings" } } }, count { heavy-atom 26, 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 8 } } }