PC-Compounds ::= { { id { id cid 43079 }, 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 }, element { f, f, f, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24 }, aid2 { 21, 21, 21, 9, 10, 11, 16, 8, 9, 10, 9, 11, 12, 13, 14, 25, 26, 19, 20, 15, 27, 18, 28, 17, 21, 29, 30, 31, 18, 32, 33, 22, 34, 23, 35, 24, 36, 24, 37, 38 }, order { single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, 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, 34, 35, 36, 37, 38 }, conformers { { x { { 48624, 10, -4 }, { 5846, 10, -3 }, { 4106, 10, -3 }, { -8219, 10, -4 }, { -129, 10, -2 }, { 2112, 10, -4 }, { -22928, 10, -4 }, { 15749, 10, -4 }, { -9543, 10, -4 }, { -442, 10, -4 }, { -23558, 10, -4 }, { -34798, 10, -4 }, { 24213, 10, -4 }, { 20266, 10, -4 }, { 3713, 10, -3 }, { -14562, 10, -4 }, { 41615, 10, -4 }, { 33183, 10, -4 }, { -43256, 10, -4 }, { -37641, 10, -4 }, { 46142, 10, -4 }, { -54502, 10, -4 }, { -48887, 10, -4 }, { -57318, 10, -4 }, { 7438, 10, -4 }, { -32838, 10, -4 }, { 20766, 10, -4 }, { 1381, 10, -3 }, { -24611, 10, -4 }, { -7442, 10, -4 }, { -1297, 10, -3 }, { 5164, 10, -3 }, { 36674, 10, -4 }, { -41192, 10, -4 }, { -31162, 10, -4 }, { -61065, 10, -4 }, { -5108, 10, -3 }, { -66073, 10, -4 } }, y { { 3823, 10, -4 }, { 13915, 10, -4 }, { 22944, 10, -4 }, { 10407, 10, -4 }, { -26072, 10, -4 }, { -978, 10, -3 }, { -4951, 10, -4 }, { -6017, 10, -4 }, { -438, 10, -4 }, { -21734, 10, -4 }, { -17277, 10, -4 }, { 3734, 10, -4 }, { 485, 10, -4 }, { -8932, 10, -4 }, { 4056, 10, -4 }, { -39124, 10, -4 }, { 1133, 10, -4 }, { -5362, 10, -4 }, { 3327, 10, -4 }, { 12414, 10, -4 }, { 11016, 10, -4 }, { 11561, 10, -4 }, { 20649, 10, -4 }, { 20221, 10, -4 }, { -29022, 10, -4 }, { -21255, 10, -4 }, { 2804, 10, -4 }, { -1398, 10, -3 }, { -43139, 10, -4 }, { -4643, 10, -3 }, { -38301, 10, -4 }, { 3837, 10, -4 }, { -7635, 10, -4 }, { -3362, 10, -4 }, { 12872, 10, -4 }, { 11232, 10, -4 }, { 27395, 10, -4 }, { 26634, 10, -4 } }, z { { -19786, 10, -4 }, { -3299, 10, -4 }, { -12708, 10, -4 }, { 9597, 10, -4 }, { -7586, 10, -4 }, { 2264, 10, -4 }, { -1166, 10, -4 }, { 6332, 10, -4 }, { 3991, 10, -4 }, { -3329, 10, -4 }, { -6495, 10, -4 }, { -601, 10, -4 }, { -2675, 10, -4 }, { 19222, 10, -4 }, { 1189, 10, -4 }, { -13904, 10, -4 }, { 14069, 10, -4 }, { 23086, 10, -4 }, { 10505, 10, -4 }, { -11165, 10, -4 }, { -8441, 10, -4 }, { 11045, 10, -4 }, { -10625, 10, -4 }, { 48, 10, -3 }, { -4972, 10, -4 }, { -1049, 10, -3 }, { -12732, 10, -4 }, { 2637, 10, -3 }, { -12179, 10, -4 }, { -9901, 10, -4 }, { -24708, 10, -4 }, { 17267, 10, -4 }, { 33116, 10, -4 }, { 18826, 10, -4 }, { -19886, 10, -4 }, { 19692, 10, -4 }, { -18849, 10, -4 }, { 901, 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 "0000A84700000001" }, { 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 { 682965, 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 { 25373, 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 { "10498660 4 18273494598062897816", "105312 117 18273213110106456735", "10591671 39 18341611551602509919", "10670039 82 18199759050481548088", "10794284 68 17539445371410458083", "11796584 16 12751231472500171757", "12236239 1 18260261958701122946", "12390115 104 18131075935423517995", "12403259 118 18041545958847711801", "12596602 18 17095525063556626569", "12616971 3 17968084327189477954", "12788726 201 18120363513524708211", "12892183 10 16515685494703417057", "12895836 83 18412265068474155120", "12895837 130 18118132596115952716", "12969540 114 18272927194455198157", "13583140 156 16951388941572428727", "13911987 19 18341889667809566381", "14341114 328 17676210156544587657", "1454969 45 18410856599486920719", "14790565 3 18271815575236260409", "14848178 5 10952053333717589348", "14950920 106 16515673404043905833", "15163728 17 18269844116616888573", "15188451 53 14129356100223655673", "15806764 133 17273698860773111114", "15842332 3 18043505374383800522", "1601671 61 18410854339179036745", "16752209 62 18127677421553430550", "17857418 61 11600004344875292853", "1813 80 12035739673871832515", "18222031 100 11674892060921810667", "18785283 64 18122059806557832799", "19377110 9 17023195954523109211", "19784866 34 17987506040695648427", "204376 136 18342170026031203531", "21120745 212 17831306360642383503", "21756936 100 17968100888609751426", "22079108 93 17022908977139469505", "22620623 9 17559947904218862071", "23559900 14 17846501457040554746", "23569917 315 18129083568746815951", "3057174 1 18059568028227275271", "312425 54 15068623734725195497", "314173 85 11674882165301465987", "3472631 163 18410577326963484324", "350125 39 17983857783135499858", "38570 142 17677351475726868924", "4058900 60 18195820574482414043", "439807 62 12391211839404751693", "458136 41 18129102217435960711", "5104073 3 16733266742670661209", "59682541 52 15840988850094036781", "59755656 520 16988580004498443051", "633830 44 17749110032651234874", "7808743 9 18410855494551236229", "960060 61 15626224632722708488" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46124, 10, -2 }, { 1267, 10, -2 }, { 278, 10, -2 }, { 167, 10, -2 }, { 13, 10, -2 }, { 274, 10, -2 }, { 34, 10, -2 }, { -1107, 10, -2 }, { -101, 10, -2 }, { 182, 10, -2 }, { -163, 10, -2 }, { -154, 10, -2 }, { -6, 10, -2 }, { -141, 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 { 1011169, 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 { 2514, 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, 9, 12, 4, 2, 11, 10, 6, 3, 5, 7, 8 } } } } }, 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 -0.34", "10 -0.05", "11 -0.05", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.14", "16 0.37", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 1.16", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.34", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.57", "6 -0.01", "7 -0.01", "8 0.03", "9 0.54" } }, { 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 { "5", "1 4 acceptor", "1 5 cation", "6 12 19 20 22 23 24 rings", "6 5 6 7 9 10 11 rings", "6 8 13 14 15 17 18 rings" } } }, count { heavy-atom 24, 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 } } }