PC-Compounds ::= { { id { id cid 65270239 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 11, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 4, 8, 6, 7, 8, 8, 12, 12, 10, 35, 36, 9, 20, 21, 10, 22, 23, 14, 15, 24, 25, 12, 13, 26, 27, 16, 28, 29, 17, 30, 18, 31, 32, 33, 34, 19, 37, 19, 38, 39 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 16562, 10, -4 }, { -6148, 10, -4 }, { 14892, 10, -4 }, { 30849, 10, -4 }, { -18968, 10, -4 }, { -13793, 10, -4 }, { -13041, 10, -4 }, { 7551, 10, -4 }, { -19042, 10, -4 }, { -12209, 10, -4 }, { 38328, 10, -4 }, { 27823, 10, -4 }, { 4184, 10, -3 }, { -31535, 10, -4 }, { -11458, 10, -4 }, { 30014, 10, -4 }, { -36443, 10, -4 }, { -16364, 10, -4 }, { -28858, 10, -4 }, { -7739, 10, -4 }, { -22128, 10, -4 }, { -23618, 10, -4 }, { -9381, 10, -4 }, { -1813, 10, -4 }, { -16931, 10, -4 }, { 47412, 10, -4 }, { 35168, 10, -4 }, { 45553, 10, -4 }, { 49977, 10, -4 }, { -37596, 10, -4 }, { -1754, 10, -4 }, { 25874, 10, -4 }, { 22031, 10, -4 }, { 33186, 10, -4 }, { -17961, 10, -4 }, { -14424, 10, -4 }, { -46177, 10, -4 }, { -10466, 10, -4 }, { -32681, 10, -4 } }, y { { -19758, 10, -4 }, { -12414, 10, -4 }, { -1177, 10, -4 }, { -11661, 10, -4 }, { -46707, 10, -4 }, { -4421, 10, -4 }, { -22968, 10, -4 }, { -10246, 10, -4 }, { 7895, 10, -4 }, { -36052, 10, -4 }, { 6561, 10, -4 }, { -2435, 10, -4 }, { 1785, 10, -3 }, { 7707, 10, -4 }, { 19599, 10, -4 }, { 26949, 10, -4 }, { 19227, 10, -4 }, { 31118, 10, -4 }, { 30932, 10, -4 }, { -1746, 10, -4 }, { -10248, 10, -4 }, { -20291, 10, -4 }, { -24027, 10, -4 }, { -38988, 10, -4 }, { -34941, 10, -4 }, { 798, 10, -4 }, { 10978, 10, -4 }, { 13614, 10, -4 }, { 23833, 10, -4 }, { -1309, 10, -4 }, { 19962, 10, -4 }, { 31115, 10, -4 }, { 21648, 10, -4 }, { 35294, 10, -4 }, { -5547, 10, -3 }, { -48117, 10, -4 }, { 19087, 10, -4 }, { 40238, 10, -4 }, { 39904, 10, -4 } }, z { { 10068, 10, -4 }, { -2934, 10, -4 }, { -7077, 10, -4 }, { 6845, 10, -4 }, { 4021, 10, -4 }, { -12262, 10, -4 }, { 448, 10, -3 }, { -1015, 10, -4 }, { -5686, 10, -4 }, { -3275, 10, -4 }, { -7354, 10, -4 }, { -2289, 10, -4 }, { 2549, 10, -4 }, { 517, 10, -4 }, { -5741, 10, -4 }, { 5469, 10, -4 }, { 6665, 10, -4 }, { 406, 10, -4 }, { 661, 10, -3 }, { -21028, 10, -4 }, { -16408, 10, -4 }, { 5671, 10, -4 }, { 14758, 10, -4 }, { -5055, 10, -4 }, { -13101, 10, -4 }, { -9503, 10, -4 }, { -16886, 10, -4 }, { 11957, 10, -4 }, { -1715, 10, -4 }, { 592, 10, -4 }, { -10607, 10, -4 }, { -377, 10, -3 }, { 10753, 10, -4 }, { 11806, 10, -4 }, { -1085, 10, -4 }, { 13035, 10, -4 }, { 11482, 10, -4 }, { 347, 10, -4 }, { 1139, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E3F1DF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 294355, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35747, 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 { "10006869 2 18408880767901070843", "10670039 82 17831305265843059060", "1100329 8 18048884284356466067", "12173636 292 18411417293543080333", "12788726 201 18269822255191654279", "13140716 1 18050844717272348040", "138480 1 17329993490884460544", "14081887 123 18267015248965096064", "14123250 116 18412255159942229964", "14178342 30 18263635320567946080", "14787075 74 18201999928662501617", "14955137 171 17760650261398322802", "1741750 31 18412260636347298586", "20510252 161 18341898493581815395", "20723712 36 17905313032134478130", "21029758 11 17688585387111188183", "21041028 32 17690565603473675095", "21524375 3 18261957319220305678", "21665062 11 16972529036712212169", "21731228 192 18266178327263780147", "21864079 5 18270959025254527836", "22182937 141 18342462577217023768", "23419403 2 15942331154505647963", "23557571 272 18196660811550465478", "23558518 356 18261678194207962322", "23559900 14 17544756725642130017", "23845131 108 18336832975083318857", "2637199 183 18267317430227170956", "3091708 16 8982140818019660807", "474 4 18123748647748371705", "633830 44 18056762018517661845", "6442390 28 18268165192368049371", "6443956 14 17400920194659381823", "7097593 13 17685207270999982587", "7364860 26 17474671650847822071", "7399639 24 17770504450210817278", "7808743 9 18337677511714865748", "81228 2 18042693977445920486" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37494, 10, -2 }, { 659, 10, -2 }, { 508, 10, -2 }, { 96, 10, -2 }, { 341, 10, -2 }, { 432, 10, -2 }, { 3, 10, -2 }, { -568, 10, -2 }, { -82, 10, -2 }, { -275, 10, -2 }, { -104, 10, -2 }, { 3, 10, -2 }, { 4, 10, -2 }, { -46, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 758268, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2212, 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 { 1, 53, 63, 79, 43, 40, 71, 3, 82, 58, 15, 49, 65, 22, 24, 84, 75, 50, 36, 8, 46, 29, 44, 52, 54, 12, 80, 39, 47, 85, 33, 81, 78, 61, 13, 55, 51, 70, 37, 32, 30, 28, 14, 25, 83, 41, 34, 10, 73, 69, 35, 77, 27, 64, 62, 56, 60, 16, 86, 9, 5, 57, 76, 31, 7, 18, 68, 45, 19, 67, 17, 26, 23, 20, 74, 6, 48, 4, 66, 11, 72, 21, 42, 2, 59, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "10 0.27", "11 0.18", "12 0.34", "14 -0.15", "15 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.82", "3 -0.57", "30 0.15", "31 0.15", "35 0.36", "36 0.36", "37 0.15", "38 0.15", "39 0.15", "4 -0.51", "5 -0.99", "6 0.51", "7 0.37", "8 0.46", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 16 hydrophobe", "1 5 cation", "1 5 donor", "3 2 3 8 cation", "3 3 4 12 cation", "5 1 3 4 8 12 rings", "6 9 14 15 17 18 19 rings" } } }, count { heavy-atom 19, 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 1 } } }