PC-Compounds ::= { { id { id cid 60579588 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24 }, aid2 { 22, 24, 16, 25, 7, 13, 14, 15, 16, 17, 21, 25, 50, 8, 9, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 12, 33, 34, 35, 36, 15, 37, 38, 39, 40, 41, 42, 43, 18, 44, 45, 46, 19, 20, 21, 47, 23, 48, 22, 23, 49, 25, 51, 52 }, order { single, single, 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, single, single, single, single, double, single, single, single, double, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -42404, 10, -4 }, { 296, 10, -3 }, { -35876, 10, -4 }, { 24737, 10, -4 }, { 18005, 10, -4 }, { -23597, 10, -4 }, { 23298, 10, -4 }, { 8447, 10, -4 }, { 30908, 10, -4 }, { 6565, 10, -4 }, { 29002, 10, -4 }, { 14227, 10, -4 }, { 2274, 10, -3 }, { 37889, 10, -4 }, { 19727, 10, -4 }, { 5358, 10, -4 }, { 3007, 10, -3 }, { -6153, 10, -4 }, { -9598, 10, -4 }, { -13553, 10, -4 }, { -20378, 10, -4 }, { -27904, 10, -4 }, { -24446, 10, -4 }, { -37393, 10, -4 }, { -32631, 10, -4 }, { 27309, 10, -4 }, { 3301, 10, -4 }, { 3394, 10, -4 }, { 27504, 10, -4 }, { 41653, 10, -4 }, { -4098, 10, -4 }, { 10008, 10, -4 }, { 33763, 10, -4 }, { 34041, 10, -4 }, { 13217, 10, -4 }, { 9797, 10, -4 }, { 31643, 10, -4 }, { 14526, 10, -4 }, { 38478, 10, -4 }, { 46157, 10, -4 }, { 3971, 10, -3 }, { 27842, 10, -4 }, { 10905, 10, -4 }, { 34118, 10, -4 }, { 27715, 10, -4 }, { 37442, 10, -4 }, { -3935, 10, -4 }, { -10979, 10, -4 }, { -302, 10, -2 }, { -18958, 10, -4 }, { -45963, 10, -4 }, { -29348, 10, -4 } }, y { { -312, 10, -4 }, { -38338, 10, -4 }, { 28158, 10, -4 }, { 495, 10, -3 }, { -27916, 10, -4 }, { 8976, 10, -4 }, { 18686, 10, -4 }, { 22079, 10, -4 }, { 20434, 10, -4 }, { 36119, 10, -4 }, { 34479, 10, -4 }, { 37943, 10, -4 }, { -4516, 10, -4 }, { 3013, 10, -4 }, { -18391, 10, -4 }, { -30401, 10, -4 }, { -3492, 10, -3 }, { -2295, 10, -3 }, { -10589, 10, -4 }, { -28193, 10, -4 }, { -3334, 10, -4 }, { -8639, 10, -4 }, { -21111, 10, -4 }, { 16556, 10, -4 }, { 1822, 10, -3 }, { 25704, 10, -4 }, { 21405, 10, -4 }, { 15106, 10, -4 }, { 13701, 10, -4 }, { 18735, 10, -4 }, { 38014, 10, -4 }, { 43532, 10, -4 }, { 41788, 10, -4 }, { 35257, 10, -4 }, { 48294, 10, -4 }, { 31547, 10, -4 }, { -5261, 10, -4 }, { -1641, 10, -4 }, { -6612, 10, -4 }, { 3475, 10, -4 }, { 10551, 10, -4 }, { -22099, 10, -4 }, { -18028, 10, -4 }, { -40726, 10, -4 }, { -41687, 10, -4 }, { -27584, 10, -4 }, { -6621, 10, -4 }, { -37833, 10, -4 }, { -2549, 10, -3 }, { 11134, 10, -4 }, { 23152, 10, -4 }, { 19626, 10, -4 } }, z { { -12951, 10, -4 }, { 17857, 10, -4 }, { 11452, 10, -4 }, { -13139, 10, -4 }, { 2985, 10, -4 }, { 9696, 10, -4 }, { -8355, 10, -4 }, { -6658, 10, -4 }, { 4832, 10, -4 }, { -935, 10, -4 }, { 10536, 10, -4 }, { 12137, 10, -4 }, { -2171, 10, -4 }, { -19232, 10, -4 }, { -7643, 10, -4 }, { 8764, 10, -4 }, { 7512, 10, -4 }, { 342, 10, -3 }, { 8877, 10, -4 }, { -7145, 10, -4 }, { 366, 10, -3 }, { -6883, 10, -4 }, { -12233, 10, -4 }, { -9291, 10, -4 }, { 4908, 10, -4 }, { -15799, 10, -4 }, { -16325, 10, -4 }, { 62, 10, -4 }, { 12772, 10, -4 }, { 3509, 10, -4 }, { 745, 10, -4 }, { -8251, 10, -4 }, { 3883, 10, -4 }, { 20238, 10, -4 }, { 15588, 10, -4 }, { 19872, 10, -4 }, { 4224, 10, -4 }, { 4371, 10, -4 }, { -24411, 10, -4 }, { -12064, 10, -4 }, { -26985, 10, -4 }, { -14001, 10, -4 }, { -14101, 10, -4 }, { -825, 10, -4 }, { 15766, 10, -4 }, { 10877, 10, -4 }, { 17279, 10, -4 }, { -11457, 10, -4 }, { -20358, 10, -4 }, { 18482, 10, -4 }, { -10964, 10, -4 }, { -16058, 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 "039C5F0400000002" }, { 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 { 653983, 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 { 3554, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10675989 125 18268694178063634813", "1100329 8 18265618671576830530", "11370993 70 18051117383307876029", "12156800 1 15760147532317855044", "12788726 201 17906449184043593397", "13122387 1 18411983567770046557", "13140716 1 18264777549376348635", "13402501 40 17334210629236605289", "13583140 156 17607254156434649235", "14466204 15 18339353167535271048", "14725015 67 17620172661492307577", "14955137 171 17980779138041218531", "17980427 23 17986085458139268062", "19930381 70 18409725179972180589", "20567600 299 17978780217217113237", "20715895 44 17758089868479319279", "21315764 21 17751913615118588613", "22113638 7 17764022472113567005", "22749437 52 17978505661174078076", "23558518 356 18197227042795785405", "23559900 14 17985264320769838760", "238 59 18341331196926376815", "35225 105 16373546343322822690", "3886686 26 17971163028762705490", "445580 8 17550964589382612481", "474 4 18187366467846482431", "508706 21 17977954806275784876", "526903 126 18125156297515074183", "5895379 119 17844525513500400047", "70251023 43 17914350214208298750", "84936 182 18409725170854673398", "9709674 26 17982172523794172276", "9981440 41 18049143768673600874" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49166, 10, -2 }, { 68, 10, -1 }, { 582, 10, -2 }, { 15, 10, -1 }, { 106, 10, -2 }, { 133, 10, -2 }, { -16, 10, -2 }, { -438, 10, -2 }, { -19, 10, -1 }, { -185, 10, -2 }, { 258, 10, -2 }, { -31, 10, -2 }, { 16, 10, -2 }, { 26, 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 { 101395, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2838, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 71, 97, 16, 63, 7, 70, 92, 95, 117, 93, 21, 137, 80, 110, 113, 114, 136, 131, 149, 128, 183, 187, 89, 181, 153, 48, 8, 57, 94, 18, 76, 175, 5, 130, 67, 150, 103, 49, 122, 59, 17, 163, 155, 54, 41, 33, 39, 142, 140, 157, 148, 78, 15, 160, 156, 69, 144, 180, 162, 147, 143, 6, 166, 38, 13, 170, 118, 77, 82, 64, 42, 24, 146, 171, 154, 161, 61, 125, 56, 86, 138, 186, 60, 36, 20, 152, 177, 173, 133, 14, 168, 83, 73, 99, 85, 53, 22, 32, 34, 107, 104, 145, 50, 124, 3, 72, 102, 19, 40, 111, 46, 44, 91, 4, 11, 23, 120, 28, 52, 81, 74, 164, 178, 139, 29, 158, 105, 31, 66, 58, 35, 116, 10, 119, 12, 65, 129, 55, 84, 167, 141, 1, 106, 165, 100, 90, 26, 45, 43, 121, 176, 174, 179, 135, 132, 108, 51, 184, 123, 101, 112, 79, 88, 109, 37, 9, 25, 47, 27, 134, 159, 151, 185, 182, 87, 169, 115, 127, 68, 126, 30, 98, 96, 172, 62, 75 } } } } }, 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 { "24", "1 -0.33", "13 0.27", "14 0.27", "15 0.3", "16 0.54", "17 0.3", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.12", "22 0.1", "23 -0.15", "24 0.29", "25 0.57", "3 -0.57", "4 -0.81", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.37", "6 -0.55", "7 0.27" } }, { 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 { 78, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "6 1 6 21 22 24 25 rings", "6 18 19 20 21 22 23 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 25, 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 3 } } }