PC-Compounds ::= { { id { id cid 53383615 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 4, 16, 17, 20, 23, 15, 6, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 15, 16, 40, 41, 42, 17, 43, 18, 19, 44, 20, 45, 21, 22, 46, 23, 47, 48 }, order { single, single, double, 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, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 18, ltop 17, lbottom 44, right 19, rtop 45, rbottom 20, parity opposite, type planar } }, 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 }, conformers { { x { { 21425, 10, -4 }, { 9878, 10, -4 }, { 5742, 10, -3 }, { 26547, 10, -4 }, { -39272, 10, -4 }, { -52227, 10, -4 }, { -30135, 10, -4 }, { -60871, 10, -4 }, { -1684, 10, -3 }, { -73643, 10, -4 }, { -7811, 10, -4 }, { -82809, 10, -4 }, { 528, 10, -3 }, { -95166, 10, -4 }, { 16724, 10, -4 }, { 8756, 10, -4 }, { 18719, 10, -4 }, { 31952, 10, -4 }, { 3434, 10, -3 }, { 46985, 10, -4 }, { 50113, 10, -4 }, { 63317, 10, -4 }, { 67317, 10, -4 }, { -33799, 10, -4 }, { -41693, 10, -4 }, { -49808, 10, -4 }, { -57845, 10, -4 }, { -28065, 10, -4 }, { -35412, 10, -4 }, { -5517, 10, -3 }, { -63498, 10, -4 }, { -11644, 10, -4 }, { -1889, 10, -3 }, { -79197, 10, -4 }, { -70927, 10, -4 }, { -13182, 10, -4 }, { -5802, 10, -4 }, { -77188, 10, -4 }, { -85958, 10, -4 }, { -92376, 10, -4 }, { -101339, 10, -4 }, { -101237, 10, -4 }, { 374, 10, -3 }, { 39559, 10, -4 }, { 26689, 10, -4 }, { 43735, 10, -4 }, { 69186, 10, -4 }, { 76408, 10, -4 } }, y { { 39586, 10, -4 }, { -447, 10, -4 }, { -14258, 10, -4 }, { 26806, 10, -4 }, { 3439, 10, -4 }, { -956, 10, -4 }, { 11766, 10, -4 }, { -9425, 10, -4 }, { 1553, 10, -3 }, { -14137, 10, -4 }, { 23954, 10, -4 }, { -22406, 10, -4 }, { 27879, 10, -4 }, { -27711, 10, -4 }, { 19995, 10, -4 }, { 401, 10, -2 }, { 6206, 10, -4 }, { -372, 10, -4 }, { -13161, 10, -4 }, { -20241, 10, -4 }, { -33237, 10, -4 }, { -35375, 10, -4 }, { -23534, 10, -4 }, { -5453, 10, -4 }, { 9258, 10, -4 }, { -6737, 10, -4 }, { 7887, 10, -4 }, { 613, 10, -3 }, { 20902, 10, -4 }, { -1814, 10, -3 }, { -3559, 10, -4 }, { 6386, 10, -4 }, { 21132, 10, -4 }, { -5429, 10, -4 }, { -2012, 10, -3 }, { 33084, 10, -4 }, { 18555, 10, -4 }, { -30896, 10, -4 }, { -16294, 10, -4 }, { -3421, 10, -3 }, { -33516, 10, -4 }, { -19491, 10, -4 }, { 49618, 10, -4 }, { 5526, 10, -4 }, { -19023, 10, -4 }, { -40348, 10, -4 }, { -44414, 10, -4 }, { -20266, 10, -4 } }, z { { -7712, 10, -4 }, { 9405, 10, -4 }, { -536, 10, -3 }, { -5822, 10, -4 }, { -2887, 10, -4 }, { 3969, 10, -4 }, { 6163, 10, -4 }, { -5413, 10, -4 }, { -466, 10, -4 }, { 158, 10, -3 }, { 8631, 10, -4 }, { -7461, 10, -4 }, { 2255, 10, -4 }, { -357, 10, -4 }, { 146, 10, -4 }, { -2862, 10, -4 }, { 3581, 10, -4 }, { 365, 10, -4 }, { 3628, 10, -4 }, { 966, 10, -4 }, { 4214, 10, -4 }, { -408, 10, -4 }, { -6156, 10, -4 }, { -6257, 10, -4 }, { -11866, 10, -4 }, { 1297, 10, -3 }, { 721, 10, -3 }, { 15344, 10, -4 }, { 9165, 10, -4 }, { -885, 10, -3 }, { -14298, 10, -4 }, { -355, 10, -3 }, { -9681, 10, -4 }, { 528, 10, -3 }, { 10366, 10, -4 }, { 11519, 10, -4 }, { 17963, 10, -4 }, { -11533, 10, -4 }, { -16002, 10, -4 }, { 7998, 10, -4 }, { -7282, 10, -4 }, { 3563, 10, -4 }, { -3797, 10, -4 }, { -4633, 10, -4 }, { 8657, 10, -4 }, { 9278, 10, -4 }, { 35, 10, -3 }, { -10989, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E91BF00000001" }, { 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 { 182517, 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 { 30447, 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 { "10066227 49 18338795741458970759", "10319688 140 18337392759044884789", "10411042 1 18410855421700653744", "10693767 8 18408603647651322362", "11497681 19 18198347256925733102", "11761917 87 18261405481629616411", "12107183 9 18197508337959298945", "12592606 108 18412824665038981779", "12623949 98 17988927717836050470", "13009979 54 18130510738485231281", "13248334 5 18195246839228926000", "13533116 47 18267865155054459769", "13540713 5 18269574800503702449", "1361 87 17603881030637982179", "13690498 29 18114179675625155485", "13974486 7 18337096895934008034", "14344974 204 18052819140205163518", "14931854 50 17821726096738747227", "15152005 1 18341612551661075039", "15152005 304 18340217301649676023", "15152005 77 17916861318957865847", "17492 89 18411135844848564609", "19841028 212 18412543236959206979", "20028762 73 18343584010194789831", "20165401 70 18270396222311430183", "20771845 140 16558760052934262607", "20775438 99 18049426330398622731", "21344244 246 18334019423776137796", "23523787 8 15647059256628874418", "23523788 1 17203053959125983054", "255183 451 18408041818932532189", "270888 7 8646764500144728699", "2748736 6 8934708977308671291", "2838139 119 11242841208596616626", "393628 194 9727048963918405139", "406291 66 18343017788130338703", "54039377 194 18342461430481984815", "5718773 13 18411980243876718651", "57816332 2 18048887591502961940", "636775 72 8355956847759598350", "7970288 3 18338796706539384378", "9980921 7 8828282295006841174" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45074, 10, -2 }, { 2343, 10, -2 }, { 546, 10, -2 }, { 82, 10, -2 }, { 4716, 10, -2 }, { 227, 10, -2 }, { -1, 10, -2 }, { -3934, 10, -2 }, { 342, 10, -2 }, { -576, 10, -2 }, { 64, 10, -2 }, { 6, 10, -2 }, { 8, 10, -2 }, { -101, 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 { 913837, 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 { 2636, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 97, 113, 105, 49, 134, 118, 115, 52, 86, 99, 135, 14, 152, 120, 61, 112, 150, 93, 34, 156, 108, 111, 44, 81, 21, 131, 29, 133, 70, 28, 36, 130, 15, 136, 35, 11, 90, 56, 143, 50, 123, 24, 89, 98, 79, 27, 83, 8, 23, 48, 45, 88, 107, 2, 10, 43, 141, 146, 73, 85, 63, 3, 122, 138, 145, 100, 51, 92, 13, 18, 91, 57, 69, 147, 71, 74, 37, 25, 59, 26, 139, 148, 127, 124, 76, 149, 77, 38, 137, 96, 109, 153, 58, 72, 31, 157, 94, 126, 30, 80, 114, 78, 16, 7, 55, 117, 116, 22, 155, 129, 64, 39, 41, 46, 60, 84, 42, 151, 75, 125, 87, 12, 104, 119, 106, 53, 140, 9, 154, 68, 20, 110, 47, 66, 121, 33, 5, 54, 40, 102, 101, 144, 132, 82, 128, 32, 67, 19, 95, 17, 142, 103, 65, 6, 4 } } } } }, 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 { "21", "1 -0.02", "11 0.18", "13 -0.18", "15 0.2", "16 -0.01", "17 0.64", "18 -0.14", "19 -0.11", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.01", "3 -0.28", "4 -0.41", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15" } }, { 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 { 11, 10, 0 } }, { 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 { "6", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 1 4 13 15 16 rings", "5 3 20 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }