PC-Compounds ::= { { id { id cid 70020190 }, 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 }, element { o, o, o, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 13, 13, 14, 14, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 10, 40, 12, 15, 8, 12, 17, 9, 19, 20, 15, 18, 21, 8, 9, 10, 13, 14, 11, 12, 15, 16, 28, 16, 29, 30, 31, 32, 33, 22, 23, 34, 35, 36, 37, 38, 39, 41, 42, 43, 25, 44, 26, 45, 25, 26, 27, 46, 47, 48, 49, 50 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 50 }, conformers { { x { { 8332, 10, -4 }, { 93, 10, -4 }, { -14513, 10, -4 }, { 21962, 10, -4 }, { 31961, 10, -4 }, { -19076, 10, -4 }, { 26521, 10, -4 }, { 31227, 10, -4 }, { 35676, 10, -4 }, { 12164, 10, -4 }, { 3505, 10, -4 }, { 8325, 10, -4 }, { 44973, 10, -4 }, { 49259, 10, -4 }, { -10874, 10, -4 }, { 53906, 10, -4 }, { 26917, 10, -4 }, { -33295, 10, -4 }, { 28239, 10, -4 }, { 31801, 10, -4 }, { -13581, 10, -4 }, { -3988, 10, -3 }, { -40355, 10, -4 }, { -60586, 10, -4 }, { -53526, 10, -4 }, { -54, 10, -1 }, { -75176, 10, -4 }, { 49089, 10, -4 }, { 56314, 10, -4 }, { 64476, 10, -4 }, { 18824, 10, -4 }, { 31524, 10, -4 }, { 34146, 10, -4 }, { 22046, 10, -4 }, { 22549, 10, -4 }, { 3721, 10, -3 }, { 25716, 10, -4 }, { 41976, 10, -4 }, { 27734, 10, -4 }, { -1282, 10, -4 }, { -1059, 10, -3 }, { -21113, 10, -4 }, { -4918, 10, -4 }, { -35109, 10, -4 }, { -35468, 10, -4 }, { -58584, 10, -4 }, { -59382, 10, -4 }, { -76721, 10, -4 }, { -80267, 10, -4 }, { -79961, 10, -4 } }, y { { -17022, 10, -4 }, { 2972, 10, -3 }, { 4311, 10, -4 }, { 22516, 10, -4 }, { -25729, 10, -4 }, { 2158, 10, -4 }, { -1458, 10, -4 }, { 11651, 10, -4 }, { -1215, 10, -3 }, { -3829, 10, -4 }, { 6461, 10, -4 }, { 20552, 10, -4 }, { 13753, 10, -4 }, { -9907, 10, -4 }, { 4231, 10, -4 }, { 305, 10, -3 }, { 3615, 10, -3 }, { -162, 10, -4 }, { -33699, 10, -4 }, { -31662, 10, -4 }, { 2284, 10, -4 }, { 5498, 10, -4 }, { -8054, 10, -4 }, { -4626, 10, -4 }, { 3266, 10, -4 }, { -10285, 10, -4 }, { -7015, 10, -4 }, { 2371, 10, -3 }, { -18171, 10, -4 }, { 4872, 10, -4 }, { 43482, 10, -4 }, { 37059, 10, -4 }, { 38493, 10, -4 }, { -42272, 10, -4 }, { -2784, 10, -3 }, { -37532, 10, -4 }, { -40761, 10, -4 }, { -34338, 10, -4 }, { -24757, 10, -4 }, { -17462, 10, -4 }, { -7911, 10, -4 }, { 5919, 10, -4 }, { 8864, 10, -4 }, { 12324, 10, -4 }, { -12734, 10, -4 }, { 7846, 10, -4 }, { -16497, 10, -4 }, { -15878, 10, -4 }, { -8535, 10, -4 }, { 1566, 10, -4 } }, z { { -4192, 10, -4 }, { -2021, 10, -4 }, { -17722, 10, -4 }, { 682, 10, -4 }, { -1681, 10, -4 }, { 528, 10, -3 }, { -537, 10, -4 }, { 1192, 10, -4 }, { -22, 10, -4 }, { -2848, 10, -4 }, { -3356, 10, -4 }, { -151, 10, -3 }, { 3389, 10, -4 }, { 2166, 10, -4 }, { -5952, 10, -4 }, { 3871, 10, -4 }, { 2515, 10, -4 }, { 3363, 10, -4 }, { 9793, 10, -4 }, { -14865, 10, -4 }, { 1894, 10, -3 }, { -7553, 10, -4 }, { 12443, 10, -4 }, { -31, 10, -3 }, { -939, 10, -3 }, { 10606, 10, -4 }, { -2283, 10, -4 }, { 478, 10, -3 }, { 2554, 10, -4 }, { 5576, 10, -4 }, { 1913, 10, -4 }, { 12401, 10, -4 }, { -5362, 10, -4 }, { 6951, 10, -4 }, { 17098, 10, -4 }, { 14768, 10, -4 }, { -15164, 10, -4 }, { -17903, 10, -4 }, { -22336, 10, -4 }, { -5494, 10, -4 }, { 21556, 10, -4 }, { 26, 10, -1 }, { 19828, 10, -4 }, { -14495, 10, -4 }, { 20942, 10, -4 }, { -17849, 10, -4 }, { 17717, 10, -4 }, { -8517, 10, -4 }, { 7296, 10, -4 }, { -7124, 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 "042C6C5E00000001" }, { 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 { 129148, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35544, 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 18261383508159983904", "10366900 7 18188223030622666298", "10411042 1 18195809558029001606", "10673678 19 17750813227502165732", "114674 6 18260832583540140906", "11595378 159 16271932558407450187", "11796584 16 17095244743624977123", "12107183 9 17839191714417940569", "12236239 1 17561083626805165189", "12516196 113 18410572877529943177", "12553582 1 18341601591420168390", "12596602 18 17346599707151736963", "13140716 1 18195519514570962328", "13402501 40 18186239545541965482", "13533116 47 18342740723878494371", "13540713 4 18053653691157319404", "13544653 18 18262244326294046829", "13583140 156 18339363075776734183", "1361 2 18413108346764622275", "13617811 41 15791728599482967815", "13685833 64 18333453149385640651", "14386348 63 17967534562458652835", "14790565 3 17253440509551073788", "14863182 85 18411708677669037846", "15183329 4 18186796942825151657", "15250474 111 18058719351453528439", "15483637 11 18048880985384824427", "15664445 248 16805327699514572308", "15927050 60 17764309836155046404", "17349148 13 17561086904054908277", "17492 89 18122903119196761142", "17844677 252 18412267220827841821", "1813 80 18059306348321522316", "19377110 9 17561095704680522019", "1979834 28 18272927224599181578", "200 152 18273213097622448665", "20157964 124 18412263977863477497", "20511986 3 17774708844819780021", "20645477 70 18410855442953846846", "21033650 10 16154837803895890533", "21197605 99 18122069968313454707", "21267235 1 18341332206955685430", "21279426 13 18189047595809060349", "21285901 2 17822007579851172716", "21344244 78 18060126622566373976", "21623969 137 18409165515193987126", "22224240 67 18270955856332983184", "23557571 272 17313096441455869541", "23559900 14 17968096473394128245", "23569914 152 17252542866435220543", "23569914 2 8768946029376611163", "239999 70 18187083966472405722", "255183 451 17986120612953183654", "3004659 81 17749108876967123418", "3178227 256 18410291454388583832", "33824 294 18409729556506906026", "3421961 26 18410011031050970072", "345986 75 17917706847081837777", "3633792 109 18410851046062343899", "4073 2 18115029714225145363", "4340502 62 18342736342574431070", "46194498 28 17821729467939726773", "465052 167 18187080668106191176", "5104073 3 18269832012913836721", "5283173 99 17896312532976107717", "5309563 4 18267869380695851374", "59755656 215 18334014982442122346", "70251023 43 18126010365058768550", "8988823 20 18410009944529739175" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5231, 10, -1 }, { 1414, 10, -2 }, { 317, 10, -2 }, { 117, 10, -2 }, { 2121, 10, -2 }, { 9, 10, -2 }, { 7, 10, -2 }, { 417, 10, -2 }, { 5, 10, -1 }, { -55, 10, -1 }, { -13, 10, -2 }, { 67, 10, -2 }, { 37, 10, -2 }, { 93, 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 { 113186, 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 { 288, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 8, 7, 4, 3, 5, 6, 9, 2 } } } } }, 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 { "35", "1 -0.53", "10 0.05", "11 0.03", "12 0.62", "13 -0.15", "14 -0.15", "15 0.62", "16 -0.15", "17 0.3", "18 0.12", "19 0.37", "2 -0.57", "20 0.37", "21 0.3", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.14", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.48", "40 0.45", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.84", "6 -0.48", "7 0.03", "8 0.12", "9 0.1" } }, { 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 { 4, 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 { "7", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "6 18 22 23 24 25 26 rings", "6 4 7 8 10 11 12 rings", "6 7 8 9 13 14 16 rings" } } }, count { heavy-atom 27, 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 4 } } }