PC-Compounds ::= { { id { id cid 54713842 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 13, 14, 49, 15, 9, 15, 20, 17, 22, 23, 7, 8, 24, 25, 11, 26, 27, 12, 28, 29, 10, 16, 14, 18, 30, 31, 21, 32, 33, 14, 15, 17, 34, 19, 19, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, 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, 48, 49 }, conformers { { x { { -19316, 10, -4 }, { -3214, 10, -4 }, { -8088, 10, -4 }, { 12882, 10, -4 }, { 56166, 10, -4 }, { -5156, 10, -3 }, { -42088, 10, -4 }, { -6632, 10, -3 }, { 21179, 10, -4 }, { 15698, 10, -4 }, { -27574, 10, -4 }, { -75781, 10, -4 }, { -6044, 10, -4 }, { 1613, 10, -4 }, { -557, 10, -4 }, { 34701, 10, -4 }, { 42624, 10, -4 }, { 23799, 10, -4 }, { 37181, 10, -4 }, { 18636, 10, -4 }, { -90332, 10, -4 }, { 64476, 10, -4 }, { 61919, 10, -4 }, { -50137, 10, -4 }, { -48941, 10, -4 }, { -43234, 10, -4 }, { -44703, 10, -4 }, { -67752, 10, -4 }, { -68954, 10, -4 }, { -26376, 10, -4 }, { -2493, 10, -3 }, { -74184, 10, -4 }, { -73594, 10, -4 }, { 38939, 10, -4 }, { 19825, 10, -4 }, { 42894, 10, -4 }, { 22148, 10, -4 }, { 26855, 10, -4 }, { 11235, 10, -4 }, { -92331, 10, -4 }, { -92897, 10, -4 }, { -96933, 10, -4 }, { 65249, 10, -4 }, { 606, 10, -2 }, { 74711, 10, -4 }, { 56826, 10, -4 }, { 61546, 10, -4 }, { 72479, 10, -4 }, { -12496, 10, -4 } }, y { { 272, 10, -3 }, { -20002, 10, -4 }, { 26437, 10, -4 }, { 17162, 10, -4 }, { -4646, 10, -4 }, { -3106, 10, -4 }, { -253, 10, -4 }, { -3339, 10, -4 }, { 5472, 10, -4 }, { -6923, 10, -4 }, { 204, 10, -4 }, { -6438, 10, -4 }, { 3392, 10, -4 }, { -7579, 10, -4 }, { 16689, 10, -4 }, { 604, 10, -3 }, { -545, 10, -3 }, { -18414, 10, -4 }, { -17669, 10, -4 }, { 30008, 10, -4 }, { -5838, 10, -4 }, { -16517, 10, -4 }, { 8049, 10, -4 }, { 4498, 10, -4 }, { -12763, 10, -4 }, { -7914, 10, -4 }, { 9278, 10, -4 }, { -10804, 10, -4 }, { 6394, 10, -4 }, { 8143, 10, -4 }, { -9377, 10, -4 }, { 757, 10, -4 }, { -16401, 10, -4 }, { 15588, 10, -4 }, { -28126, 10, -4 }, { -26896, 10, -4 }, { 29445, 10, -4 }, { 32547, 10, -4 }, { 38041, 10, -4 }, { -13109, 10, -4 }, { 4127, 10, -4 }, { -8107, 10, -4 }, { -20921, 10, -4 }, { -23988, 10, -4 }, { -14261, 10, -4 }, { 12136, 10, -4 }, { 15315, 10, -4 }, { 7018, 10, -4 }, { -18961, 10, -4 } }, z { { 12172, 10, -4 }, { 11863, 10, -4 }, { 4818, 10, -4 }, { 704, 10, -4 }, { -7252, 10, -4 }, { -6077, 10, -4 }, { 5565, 10, -4 }, { -2004, 10, -4 }, { 54, 10, -3 }, { 4299, 10, -4 }, { 975, 10, -4 }, { -13611, 10, -4 }, { 8406, 10, -4 }, { 8289, 10, -4 }, { 4497, 10, -4 }, { -3286, 10, -4 }, { -3378, 10, -4 }, { 4158, 10, -4 }, { 342, 10, -4 }, { -3206, 10, -4 }, { -921, 10, -3 }, { -7381, 10, -4 }, { -11225, 10, -4 }, { -13857, 10, -4 }, { -10579, 10, -4 }, { 13333, 10, -4 }, { 10327, 10, -4 }, { 5907, 10, -4 }, { 2323, 10, -4 }, { -651, 10, -3 }, { -368, 10, -3 }, { -21723, 10, -4 }, { -17621, 10, -4 }, { -6185, 10, -4 }, { 7016, 10, -4 }, { 445, 10, -4 }, { -13556, 10, -4 }, { 3561, 10, -4 }, { -2626, 10, -4 }, { -1275, 10, -4 }, { -5474, 10, -4 }, { -1764, 10, -3 }, { 2622, 10, -4 }, { -14397, 10, -4 }, { -1058, 10, -3 }, { -20024, 10, -4 }, { -3031, 10, -4 }, { -13964, 10, -4 }, { 14584, 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 "0342DDF200000001" }, { 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 { 689513, 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 { 40624, 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 { "10299344 5 18202565082292679543", "106641 1 14189568646388464450", "10693767 8 18341890753719257318", "11089746 13 12685099215269835043", "12011746 2 18334021588111983354", "12236239 1 17989493999919247737", "12730499 353 17821443569974661747", "12838862 33 18334853970397377268", "13540713 4 17899145085034042152", "13668630 136 17846780706981730391", "13862211 1 18410296870220920746", "14170010 4 18410290345569635456", "14294032 229 17273431478681650513", "14931854 50 18260546684941852119", "15183329 4 18408601445008163649", "15475509 35 14907908115866243486", "18222031 100 18343580733118113538", "200 152 18342743983584748128", "20028762 73 18060700580531985375", "20554085 129 16298378093409135049", "20612939 158 18336269032855600505", "21029758 11 18410583877110461320", "21150785 3 18412262844129280999", "21267235 1 18342461443972917731", "21403212 168 8142089749284731956", "21521239 73 18342741797483772358", "21637258 2 16845286116383068871", "21792961 116 17821733797171711387", "221357 26 18334287661610628197", "22224240 67 9799688195417219677", "22956985 138 16627735543163114358", "23402539 116 18340493257708013568", "23559900 14 18337111284094437720", "23576562 1 17823708649178431967", "2748010 2 17903937878301177744", "2871803 45 18334301938023475466", "29717793 49 18131351925821787725", "3004659 81 18272364291978571083", "3009799 131 18259704514611113528", "335352 9 18335707148270041326", "34797466 226 16272211912319247304", "4340502 62 12031790270980700877", "46194498 28 18040711498405269941", "465052 167 17989488537105943279", "474113 269 17168976791563484882", "484989 97 18116163336356995099", "5385378 56 8790892873702111780", "5758199 1 8142080962066370493" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44576, 10, -2 }, { 1923, 10, -2 }, { 222, 10, -2 }, { 106, 10, -2 }, { 3775, 10, -2 }, { 13, 10, -1 }, { 5, 10, -2 }, { -775, 10, -2 }, { 1133, 10, -2 }, { -253, 10, -2 }, { -15, 10, -2 }, { 47, 10, -2 }, { -14, 10, -2 }, { -6, 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 { 919574, 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 { 258, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 45, 55, 6, 14, 36, 65, 10, 39, 13, 38, 26, 54, 19, 48, 60, 24, 64, 51, 46, 28, 33, 59, 18, 4, 66, 43, 42, 47, 50, 40, 53, 7, 58, 9, 21, 5, 27, 17, 35, 49, 63, 2, 23, 44, 8, 56, 32, 15, 30, 37, 12, 62, 52, 31, 34, 20, 25, 57, 16, 11, 3, 22, 61, 29, 41 } } } } }, 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 { "22", "1 -0.36", "10 0.03", "11 0.28", "13 0.09", "14 0.05", "15 0.62", "16 -0.15", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.3", "22 0.37", "23 0.37", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "4 -0.48", "49 0.45", "5 -0.84", "9 0.12" } }, { 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 { 7, 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 { "8", "1 1 acceptor", "1 2 donor", "1 21 hydrophobe", "1 3 acceptor", "1 5 cation", "4 6 7 8 12 hydrophobe", "6 4 9 10 13 14 15 rings", "6 9 10 16 17 18 19 rings" } } }, count { heavy-atom 23, 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 } } }