PC-Compounds ::= { { id { id cid 56670965 }, 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, 71, 72, 73, 74, 75 }, element { o, o, o, o, o, n, n, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 17, 17, 19, 19, 19, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 16, 20, 21, 18, 20, 22, 11, 12, 16, 13, 14, 18, 15, 22, 52, 18, 23, 53, 27, 30, 13, 39, 40, 14, 41, 42, 43, 44, 45, 46, 16, 17, 47, 19, 48, 49, 20, 50, 51, 24, 25, 26, 27, 28, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 29, 65, 66, 67, 31, 68, 32, 33, 32, 69, 70, 34, 35, 36, 71, 37, 72, 38, 73, 38, 74, 75 }, order { double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, 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, 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 15, above 8, top 16, bottom 17, below 47, parity any, 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, 71, 72, 73, 74, 75 }, conformers { { x { { 3215, 10, -4 }, { -4079, 10, -4 }, { 72003, 10, -4 }, { 7957, 10, -4 }, { -272, 10, -4 }, { 23744, 10, -4 }, { 52014, 10, -4 }, { -9275, 10, -4 }, { 69564, 10, -4 }, { -33164, 10, -4 }, { 31405, 10, -4 }, { 31478, 10, -4 }, { 43528, 10, -4 }, { 46287, 10, -4 }, { 2737, 10, -4 }, { 9809, 10, -4 }, { 178, 10, -4 }, { 65052, 10, -4 }, { -757, 10, -3 }, { -11, 10, -3 }, { 1928, 10, -4 }, { -9832, 10, -4 }, { 82689, 10, -4 }, { -1694, 10, -4 }, { 17065, 10, -4 }, { -3685, 10, -4 }, { -231, 10, -2 }, { 83009, 10, -4 }, { -24593, 10, -4 }, { -45302, 10, -4 }, { -37228, 10, -4 }, { -47835, 10, -4 }, { -55823, 10, -4 }, { -6258, 10, -3 }, { -5923, 10, -3 }, { -72745, 10, -4 }, { -69394, 10, -4 }, { -76151, 10, -4 }, { 34573, 10, -4 }, { 25034, 10, -4 }, { 30239, 10, -4 }, { 27442, 10, -4 }, { 49451, 10, -4 }, { 40343, 10, -4 }, { 51724, 10, -4 }, { 47717, 10, -4 }, { 8416, 10, -4 }, { 9668, 10, -4 }, { -5532, 10, -4 }, { -17468, 10, -4 }, { -9454, 10, -4 }, { -17647, 10, -4 }, { 63421, 10, -4 }, { 89968, 10, -4 }, { 85214, 10, -4 }, { 414, 10, -4 }, { 3849, 10, -4 }, { -12355, 10, -4 }, { 21722, 10, -4 }, { 19572, 10, -4 }, { 221, 10, -2 }, { 461, 10, -4 }, { -1511, 10, -4 }, { -14599, 10, -4 }, { 9294, 10, -3 }, { 80631, 10, -4 }, { 75721, 10, -4 }, { -16327, 10, -4 }, { -38811, 10, -4 }, { -57719, 10, -4 }, { -60043, 10, -4 }, { -54097, 10, -4 }, { -77999, 10, -4 }, { -72053, 10, -4 }, { -84064, 10, -4 } }, y { { 19037, 10, -4 }, { -32116, 10, -4 }, { 23, 10, -3 }, { -4275, 10, -3 }, { 3778, 10, -4 }, { 8941, 10, -4 }, { 10661, 10, -4 }, { 873, 10, -4 }, { 22636, 10, -4 }, { 8563, 10, -4 }, { 2092, 10, -3 }, { -2875, 10, -4 }, { 22648, 10, -4 }, { -161, 10, -3 }, { -363, 10, -3 }, { 9194, 10, -4 }, { -11973, 10, -4 }, { 10429, 10, -4 }, { -24845, 10, -4 }, { -34317, 10, -4 }, { -40604, 10, -4 }, { 4271, 10, -4 }, { 24207, 10, -4 }, { -55097, 10, -4 }, { -38555, 10, -4 }, { -36562, 10, -4 }, { 8505, 10, -4 }, { 19297, 10, -4 }, { 12069, 10, -4 }, { 12383, 10, -4 }, { 15938, 10, -4 }, { 16125, 10, -4 }, { 12375, 10, -4 }, { 24204, 10, -4 }, { 543, 10, -4 }, { 24201, 10, -4 }, { 539, 10, -4 }, { 12368, 10, -4 }, { 19758, 10, -4 }, { 29811, 10, -4 }, { -3956, 10, -4 }, { -11828, 10, -4 }, { 31147, 10, -4 }, { 24728, 10, -4 }, { -10386, 10, -4 }, { -1155, 10, -4 }, { -9241, 10, -4 }, { -14504, 10, -4 }, { -6111, 10, -4 }, { -22723, 10, -4 }, { -30215, 10, -4 }, { 1974, 10, -4 }, { 30682, 10, -4 }, { 18692, 10, -4 }, { 34847, 10, -4 }, { -61567, 10, -4 }, { -59411, 10, -4 }, { -56034, 10, -4 }, { -42751, 10, -4 }, { -27892, 10, -4 }, { -43357, 10, -4 }, { -42653, 10, -4 }, { -2603, 10, -3 }, { -37552, 10, -4 }, { 20828, 10, -4 }, { 8629, 10, -4 }, { 24688, 10, -4 }, { 11922, 10, -4 }, { 18793, 10, -4 }, { 19099, 10, -4 }, { 33549, 10, -4 }, { -8783, 10, -4 }, { 33412, 10, -4 }, { -8675, 10, -4 }, { 12364, 10, -4 } }, z { { -1735, 10, -3 }, { 218, 10, -3 }, { -146, 10, -3 }, { -14377, 10, -4 }, { 17305, 10, -4 }, { -1321, 10, -3 }, { -706, 10, -3 }, { -3882, 10, -4 }, { 3167, 10, -4 }, { 5752, 10, -4 }, { -16652, 10, -4 }, { -9217, 10, -4 }, { -7562, 10, -4 }, { -12625, 10, -4 }, { -10271, 10, -4 }, { -13929, 10, -4 }, { -22761, 10, -4 }, { -1776, 10, -4 }, { -19841, 10, -4 }, { -10705, 10, -4 }, { 12013, 10, -4 }, { 9609, 10, -4 }, { 9007, 10, -4 }, { 8796, 10, -4 }, { 11613, 10, -4 }, { 25628, 10, -4 }, { 14779, 10, -4 }, { 23332, 10, -4 }, { 28085, 10, -4 }, { 10319, 10, -4 }, { 32406, 10, -4 }, { 23416, 10, -4 }, { 431, 10, -4 }, { -2568, 10, -4 }, { -6122, 10, -4 }, { -12122, 10, -4 }, { -15674, 10, -4 }, { -18674, 10, -4 }, { -27088, 10, -4 }, { -16157, 10, -4 }, { 1627, 10, -4 }, { -14008, 10, -4 }, { -11102, 10, -4 }, { 2721, 10, -4 }, { -8981, 10, -4 }, { -23488, 10, -4 }, { -2829, 10, -4 }, { -2763, 10, -3 }, { -30083, 10, -4 }, { -1563, 10, -3 }, { -29217, 10, -4 }, { -9541, 10, -4 }, { 3455, 10, -4 }, { 2962, 10, -4 }, { 8577, 10, -4 }, { 17395, 10, -4 }, { 424, 10, -4 }, { 6423, 10, -4 }, { 20611, 10, -4 }, { 1122, 10, -3 }, { 3188, 10, -4 }, { 33726, 10, -4 }, { 27747, 10, -4 }, { 25778, 10, -4 }, { 27665, 10, -4 }, { 23961, 10, -4 }, { 29477, 10, -4 }, { 35105, 10, -4 }, { 42762, 10, -4 }, { 26771, 10, -4 }, { 2382, 10, -4 }, { -3897, 10, -4 }, { -14468, 10, -4 }, { -20774, 10, -4 }, { -26113, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0360BAF500000001" }, { 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 { 93265, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, 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 { "10764073 3 15864069870887219183", "11007060 377 17988652899293932888", "11443803 9 17917699206820418334", "11991303 11 18264222472171860303", "12202916 173 17458339741689811629", "12655364 131 18337951182345668130", "13726171 33 16199327403874974401", "14190465 44 18198340852676028176", "15815584 197 18043839527334077167", "17138139 8 18060125584002160455", "20511986 3 18130223732286605141", "3633792 109 18340770347053922164", "4093350 32 17968655996169304345", "4149490 64 18263092029176178707", "4366758 6 18410290324036386825", "504843 32 18042984235852368995", "59444896 2 18269533023135034495", "6691757 9 18341624766858021376", "9981440 41 17632032917586236542" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72777, 10, -2 }, { 1999, 10, -2 }, { 536, 10, -2 }, { 284, 10, -2 }, { 1271, 10, -2 }, { 1061, 10, -2 }, { -159, 10, -2 }, { -264, 10, -1 }, { 11, 10, -2 }, { 237, 10, -2 }, { -152, 10, -2 }, { -181, 10, -2 }, { -22, 10, -2 }, { 4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1521269, 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 { 4097, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 61, 66, 19, 48, 54, 21, 55, 13, 77, 60, 23, 58, 9, 76, 7, 32, 43, 78, 52, 16, 47, 67, 63, 42, 24, 14, 51, 38, 11, 56, 50, 41, 18, 79, 73, 2, 39, 31, 37, 68, 65, 57, 75, 6, 64, 29, 34, 45, 28, 80, 12, 33, 27, 40, 44, 74, 49, 59, 71, 17, 10, 25, 20, 62, 26, 15, 35, 5, 36, 4, 30, 22, 3, 69, 72, 8, 70, 53 } } } } }, 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 { "42", "1 -0.57", "10 -0.62", "11 0.3", "12 0.3", "13 0.3", "14 0.3", "15 0.36", "16 0.57", "18 0.69", "19 0.06", "2 -0.43", "20 0.66", "21 0.28", "22 0.54", "23 0.3", "27 0.4", "29 -0.15", "3 -0.57", "30 0.31", "31 -0.15", "32 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.57", "5 -0.57", "52 0.37", "53 0.37", "6 -0.66", "68 0.15", "69 0.15", "7 -0.66", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "8 -0.73", "9 -0.73" } }, { 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 { 152, 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 { "11", "1 1 acceptor", "1 10 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "1 9 donor", "4 21 24 25 26 hydrophobe", "6 10 27 29 30 31 32 rings", "6 33 34 35 36 37 38 rings", "6 6 7 11 12 13 14 rings" } } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }