PC-Compounds ::= { { id { id cid 11958619 }, 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 }, element { cl, s, s, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 16, 17, 18, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 26, 14, 15, 19, 20, 12, 12, 15, 36, 15, 16, 17, 19, 19, 21, 41, 10, 11, 27, 28, 12, 29, 30, 13, 31, 32, 33, 34, 35, 16, 17, 18, 20, 37, 38, 39, 40, 22, 23, 24, 42, 25, 43, 26, 44, 26, 45 }, order { single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -66806, 10, -4 }, { 18548, 10, -4 }, { -27589, 10, -4 }, { 47525, 10, -4 }, { 40754, 10, -4 }, { 20328, 10, -4 }, { -20675, 10, -4 }, { -43941, 10, -4 }, { 74561, 10, -4 }, { 63908, 10, -4 }, { 88551, 10, -4 }, { 49812, 10, -4 }, { 98965, 10, -4 }, { 4176, 10, -4 }, { 27022, 10, -4 }, { 7078, 10, -4 }, { -9124, 10, -4 }, { -2545, 10, -4 }, { -31016, 10, -4 }, { -10869, 10, -4 }, { -49419, 10, -4 }, { -61773, 10, -4 }, { -42383, 10, -4 }, { -6716, 10, -3 }, { -4777, 10, -3 }, { -60158, 10, -4 }, { 71959, 10, -4 }, { 74569, 10, -4 }, { 63805, 10, -4 }, { 66383, 10, -4 }, { 91244, 10, -4 }, { 88621, 10, -4 }, { 96716, 10, -4 }, { 108885, 10, -4 }, { 99354, 10, -4 }, { 44131, 10, -4 }, { -8755, 10, -4 }, { 2685, 10, -4 }, { -902, 10, -3 }, { -3518, 10, -4 }, { -50978, 10, -4 }, { -67314, 10, -4 }, { -32952, 10, -4 }, { -76823, 10, -4 }, { -42248, 10, -4 } }, y { { -39594, 10, -4 }, { 19581, 10, -4 }, { 35807, 10, -4 }, { -15486, 10, -4 }, { 5759, 10, -4 }, { -4388, 10, -4 }, { 10958, 10, -4 }, { 15021, 10, -4 }, { -10857, 10, -4 }, { -19, 10, -3 }, { -6198, 10, -4 }, { -4485, 10, -4 }, { -16976, 10, -4 }, { 12083, 10, -4 }, { 5438, 10, -4 }, { -562, 10, -4 }, { 18418, 10, -4 }, { -10253, 10, -4 }, { 19075, 10, -4 }, { 32061, 10, -4 }, { 1932, 10, -4 }, { -298, 10, -4 }, { -8547, 10, -4 }, { -13164, 10, -4 }, { -21413, 10, -4 }, { -23722, 10, -4 }, { -19967, 10, -4 }, { -13563, 10, -4 }, { 2459, 10, -4 }, { 8871, 10, -4 }, { 2838, 10, -4 }, { -3583, 10, -4 }, { -26048, 10, -4 }, { -13454, 10, -4 }, { -19595, 10, -4 }, { 14419, 10, -4 }, { -5626, 10, -4 }, { -18689, 10, -4 }, { -14285, 10, -4 }, { 39898, 10, -4 }, { 22242, 10, -4 }, { 7847, 10, -4 }, { -7135, 10, -4 }, { -14815, 10, -4 }, { -29529, 10, -4 } }, z { { -1989, 10, -4 }, { -4259, 10, -4 }, { 1443, 10, -4 }, { 4995, 10, -4 }, { -2506, 10, -4 }, { 5259, 10, -4 }, { -291, 10, -4 }, { -1381, 10, -4 }, { -1316, 10, -4 }, { -3823, 10, -4 }, { -542, 10, -3 }, { 87, 10, -4 }, { -2842, 10, -4 }, { 1343, 10, -4 }, { 54, 10, -4 }, { 6019, 10, -4 }, { 1077, 10, -4 }, { 11684, 10, -4 }, { -226, 10, -4 }, { 2156, 10, -4 }, { -1536, 10, -4 }, { -7516, 10, -4 }, { 4304, 10, -4 }, { -7657, 10, -4 }, { 4162, 10, -4 }, { -182, 10, -3 }, { -6851, 10, -4 }, { 9317, 10, -4 }, { -14468, 10, -4 }, { 1844, 10, -4 }, { 17, 10, -3 }, { -16065, 10, -4 }, { -8541, 10, -4 }, { -5838, 10, -4 }, { 778, 10, -3 }, { -6628, 10, -4 }, { 19418, 10, -4 }, { 16314, 10, -4 }, { 3838, 10, -4 }, { 3354, 10, -4 }, { -2735, 10, -4 }, { -12104, 10, -4 }, { 9446, 10, -4 }, { -12354, 10, -4 }, { 8834, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00B6795B00000001" }, { 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 { 462527, 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 { 40596, 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 { "10 15 10952053359708536583", "10411042 1 18339361985018857081", "11135609 99 18341049713264786470", "11475781 23 11169906157283198202", "11497681 19 18335421296605917164", "11963148 33 18411130334089493694", "12082328 90 18271242721493617804", "12124843 1 17896871252956786311", "12645989 146 18268430320852946327", "1361 4 18339642222992797718", "13631057 29 18411135818582473137", "13690498 29 18114173169271525679", "13782708 43 17917710188803757238", "14068700 675 18407761447340748156", "14178184 131 17988638657309786031", "14671636 106 18412545440451210454", "14931854 50 17896023486642077267", "15021287 119 14261344752327105082", "15183329 4 18113616789763960058", "15461852 350 18411145706546351742", "16087824 20 18337389320132321973", "18681886 176 18335977636209011296", "19427546 20 18262516984004449845", "20028762 73 18411698807270078438", "20775438 99 17187824954741632731", "21054139 6 18187083940670927466", "21150785 3 17894632539775731476", "21267235 1 18408606985336679481", "21307412 95 18336814399940705103", "21315763 28 18410294680315087820", "21344244 246 18116437136021698692", "21362267 313 9223231825183212110", "23523787 8 15502923251679874123", "23523788 1 17345772870524120207", "23559900 14 18194671787185902753", "2835820 83 18267867358278672607", "3004659 81 18041552633406159737", "335352 9 18409159997310985933", "354706 132 16950276318116886535", "395649 100 18408323263443200588", "4339292 15 18059845164869687510", "437795 160 18410845552857299186", "44802255 64 13623534562566255905", "484989 97 18337112370889741194", "54039377 194 18410577322578956535", "54583773 228 18335989774751960636", "58083652 198 14907602485687342522", "636775 72 8646477514714980198", "636775 8 18413114957309543830", "7970288 3 18339920536989415167", "9896288 288 17987521411888183393", "9980921 7 11311784947878873995" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51884, 10, -2 }, { 2494, 10, -2 }, { 374, 10, -2 }, { 79, 10, -2 }, { 4915, 10, -2 }, { 52, 10, -2 }, { 3, 10, -2 }, { -2529, 10, -2 }, { -57, 10, -1 }, { -728, 10, -2 }, { 2, 10, -2 }, { -18, 10, -2 }, { -11, 10, -2 }, { -22, 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 { 1065089, 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 { 3023, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 239, 266, 117, 293, 261, 95, 184, 115, 161, 177, 133, 228, 209, 132, 296, 202, 275, 269, 147, 217, 124, 251, 156, 176, 158, 283, 91, 284, 118, 208, 246, 125, 244, 65, 174, 149, 233, 163, 238, 195, 141, 289, 210, 204, 144, 194, 121, 31, 240, 190, 227, 241, 43, 257, 74, 54, 59, 250, 145, 298, 278, 27, 101, 282, 268, 136, 226, 219, 196, 139, 89, 164, 112, 191, 151, 18, 254, 106, 80, 252, 270, 61, 131, 224, 79, 29, 193, 172, 47, 267, 245, 146, 51, 286, 276, 129, 84, 235, 140, 104, 258, 86, 229, 187, 152, 292, 215, 94, 264, 234, 280, 160, 277, 85, 295, 175, 206, 38, 198, 42, 211, 287, 185, 3, 90, 232, 130, 33, 197, 186, 150, 181, 92, 39, 199, 262, 291, 81, 207, 97, 22, 243, 288, 122, 216, 297, 231, 57, 75, 113, 162, 253, 20, 256, 109, 165, 52, 34, 201, 138, 271, 56, 128, 203, 200, 182, 170, 16, 11, 223, 189, 179, 53, 110, 153, 222, 134, 62, 171, 49, 93, 82, 64, 247, 263, 123, 114, 274, 137, 17, 220, 41, 116, 188, 44, 205, 13, 212, 26, 12, 58, 19, 279, 68, 14, 142, 37, 107, 180, 236, 237, 108, 213, 135, 77, 157, 55, 218, 143, 30, 66, 255, 50, 21, 127, 23, 40, 78, 126, 100, 166, 249, 173, 168, 6, 248, 9, 111, 119, 154, 169, 294, 178, 46, 285, 25, 290, 67, 259, 242, 159, 48, 70, 36, 214, 281, 8, 192, 167, 45, 10, 83, 73, 120, 148, 183, 69, 76, 15, 273, 102, 71, 4, 105, 88, 60, 35, 87, 230, 24, 99, 32, 72, 155, 260, 96, 2, 272, 103, 221, 225, 98, 63, 5, 265, 7, 28 } } } } }, 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 -0.18", "10 0.06", "12 0.57", "14 0.04", "15 0.44", "16 0.05", "17 0.23", "18 0.18", "19 0.46", "2 -0.08", "20 -0.11", "21 0.1", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "3 -0.08", "36 0.37", "4 -0.57", "40 0.15", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.49", "6 -0.57", "7 -0.57", "8 -0.58" } }, { 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 { 8, 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 13 hydrophobe", "1 4 acceptor", "1 5 donor", "1 8 donor", "3 7 8 19 cation", "5 2 6 14 15 16 rings", "5 3 7 17 19 20 rings", "6 21 22 23 24 25 26 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 6 } } }