PC-Compounds ::= { { id { id cid 23354352 }, 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 }, element { f, f, f, f, f, f, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 18, 18, 18, 20, 20, 20, 17, 11, 17, 28, 10, 16, 11, 12, 14, 15, 18, 14, 15, 20, 26, 27, 17, 19, 21, 22, 23, 29, 24, 30, 25, 31, 25, 32, 33 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 1051, 10, -4 }, { 19067, 10, -4 }, { 1394, 10, -4 }, { 5414, 10, -3 }, { 50792, 10, -4 }, { 50324, 10, -4 }, { -22198, 10, -4 }, { -201, 10, -4 }, { -9479, 10, -4 }, { 4241, 10, -4 }, { 9016, 10, -4 }, { 13453, 10, -4 }, { 31794, 10, -4 }, { 22714, 10, -4 }, { 27172, 10, -4 }, { -18099, 10, -4 }, { -13788, 10, -4 }, { 8841, 10, -4 }, { -32526, 10, -4 }, { 4645, 10, -3 }, { -4053, 10, -3 }, { -3811, 10, -3 }, { -54119, 10, -4 }, { -51698, 10, -4 }, { -59703, 10, -4 }, { 26296, 10, -4 }, { 34281, 10, -4 }, { 3291, 10, -4 }, { -36299, 10, -4 }, { -3199, 10, -3 }, { -60349, 10, -4 }, { -56048, 10, -4 }, { -70283, 10, -4 } }, y { { -28295, 10, -4 }, { -34478, 10, -4 }, { -2887, 10, -3 }, { -4009, 10, -4 }, { 14084, 10, -4 }, { 14789, 10, -4 }, { 29446, 10, -4 }, { 22851, 10, -4 }, { -358, 10, -3 }, { -728, 10, -4 }, { 1237, 10, -3 }, { -1124, 10, -3 }, { 4517, 10, -4 }, { 15077, 10, -4 }, { -8632, 10, -4 }, { 6119, 10, -4 }, { 20664, 10, -4 }, { -25454, 10, -4 }, { 2807, 10, -4 }, { 7272, 10, -4 }, { 7802, 10, -4 }, { -5312, 10, -4 }, { 4677, 10, -4 }, { -8435, 10, -4 }, { -344, 10, -3 }, { 25337, 10, -4 }, { -16845, 10, -4 }, { 32377, 10, -4 }, { 14091, 10, -4 }, { -9248, 10, -4 }, { 8555, 10, -4 }, { -14751, 10, -4 }, { -5874, 10, -4 } }, z { { 11641, 10, -4 }, { 1267, 10, -4 }, { -10094, 10, -4 }, { 598, 10, -4 }, { -10884, 10, -4 }, { 10845, 10, -4 }, { -2803, 10, -4 }, { -1152, 10, -4 }, { -84, 10, -4 }, { -135, 10, -4 }, { -528, 10, -4 }, { 352, 10, -4 }, { 53, 10, -4 }, { -437, 10, -4 }, { 44, 10, -3 }, { -496, 10, -4 }, { -151, 10, -3 }, { 805, 10, -4 }, { -7, 10, -3 }, { 13, 10, -3 }, { 10204, 10, -4 }, { -9941, 10, -4 }, { 10606, 10, -4 }, { -9541, 10, -4 }, { 733, 10, -4 }, { -771, 10, -4 }, { 818, 10, -4 }, { -1648, 10, -4 }, { 17993, 10, -4 }, { -18016, 10, -4 }, { 18613, 10, -4 }, { -17231, 10, -4 }, { 1046, 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 "01645BF000000001" }, { 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 { 592029, 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 { 30478, 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 { "10090160 65 18259984881349020831", "10366900 7 18412260653606348049", "10906281 52 18188229644677597393", "1100329 8 18267019655390726829", "11488393 25 17702124485707211870", "11578080 2 17315627392547411957", "11963148 33 18261387892752595571", "12107183 9 17551524241154169617", "12236239 1 17917713513361593313", "12553582 1 18411970365562363389", "12592029 89 18408887300471857954", "12596602 18 17346600794268936977", "12838862 33 18267845307535805221", "13140716 1 18266180728298360753", "13631057 29 18129093606311602983", "13836976 161 18260832634752103084", "13862211 1 18409443700193853568", "13911987 19 18187932836409073917", "14787075 74 18272368702282490056", "14790565 3 18339367473301759357", "14840074 17 18408606984898985845", "14863182 85 18336558148146523590", "15131766 46 15359969221245442972", "15196674 1 18338234856113064277", "15209289 33 18272931656557148401", "15927050 60 17619917596053930333", "17349148 13 18040157305320497660", "17492 89 18193272984039071171", "1813 80 17676784076171745045", "19591789 44 18339358694398421764", "200 152 18412541020645208045", "20028762 73 18201434839124465911", "20511986 3 18130776834017108049", "21054139 6 18270110344460049439", "21065198 48 18130509635506070379", "21197605 99 18121792878994089195", "21267235 1 18411144631728666381", "21421861 104 18117278047715139483", "21521721 280 18270124641883795601", "21623969 137 18260561043159986755", "21641784 216 17968392164159325532", "221490 88 18120940507630140899", "22224240 67 18341327881090331129", "22393880 68 18267024942774874716", "22956985 138 17752754733119334946", "23402539 116 18411696599767346453", "23559900 14 17907567034896912810", "23569914 2 15622807204259450985", "2871803 45 18410008810684597549", "3178227 256 18337683021925285241", "335352 9 18410295839802991436", "33824 294 18408886213359926003", "3383291 50 18262511499774487538", "34797466 226 16128098952429623696", "34934 24 18340767040667458837", "350125 39 18339080363881188114", "465052 167 17676209082612892032", "474229 33 18408603681879094290", "5104073 3 18265331707537087809", "5486654 2 18410015471936241541", "58260988 647 16700923521686425766", "59755656 215 18409450249913576238", "6913067 236 18113328717643480237", "9709674 26 18263088725739543075" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45501, 10, -2 }, { 1159, 10, -2 }, { 288, 10, -2 }, { 91, 10, -2 }, { 305, 10, -2 }, { 163, 10, -2 }, { 3, 10, -2 }, { -193, 10, -2 }, { 44, 10, -2 }, { -134, 10, -2 }, { -2, 10, -2 }, { 48, 10, -2 }, { 9, 10, -2 }, { -51, 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 { 1012049, 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 { 2429, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "33", "1 -0.34", "10 0.18", "11 0.12", "12 -0.14", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.36", "17 0.63", "18 1.16", "19 0.09", "2 -0.34", "20 1.16", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.15", "27 0.15", "28 0.37", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.57", "8 -0.55", "9 -0.63" } }, { 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 { 3, 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 7 acceptor", "1 8 donor", "1 9 acceptor", "6 10 11 12 13 14 15 rings", "6 19 21 22 23 24 25 rings", "6 8 9 10 11 16 17 rings" } } }, count { heavy-atom 25, 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 2 } } }