PC-Compounds ::= { { id { id cid 69706617 }, 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 }, element { o, n, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 14, 7, 8, 31, 9, 16, 14, 17, 37, 6, 7, 24, 25, 9, 10, 26, 27, 10, 28, 29, 11, 30, 12, 13, 14, 32, 33, 15, 34, 16, 35, 36, 18, 20, 19, 38, 21, 23, 22, 39, 22, 40, 41, 42, 43, 44 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { 272, 10, -4 }, { -845, 10, -3 }, { -40509, 10, -4 }, { 12926, 10, -4 }, { -22533, 10, -4 }, { -20602, 10, -4 }, { -11175, 10, -4 }, { -3931, 10, -4 }, { -28508, 10, -4 }, { -1191, 10, -3 }, { -23662, 10, -4 }, { -10352, 10, -4 }, { -31643, 10, -4 }, { 1429, 10, -4 }, { -44053, 10, -4 }, { -47988, 10, -4 }, { 2577, 10, -3 }, { 36254, 10, -4 }, { 48912, 10, -4 }, { 27943, 10, -4 }, { 51086, 10, -4 }, { 40602, 10, -4 }, { 60121, 10, -4 }, { -23209, 10, -4 }, { -32091, 10, -4 }, { -14102, 10, -4 }, { -2108, 10, -4 }, { 6591, 10, -4 }, { -4477, 10, -4 }, { -10343, 10, -4 }, { -1283, 10, -4 }, { -9227, 10, -4 }, { -9691, 10, -4 }, { -28331, 10, -4 }, { -5044, 10, -3 }, { -57575, 10, -4 }, { 12231, 10, -4 }, { 34568, 10, -4 }, { 20344, 10, -4 }, { 60895, 10, -4 }, { 42305, 10, -4 }, { 60184, 10, -4 }, { 59166, 10, -4 }, { 69796, 10, -4 } }, y { { 18627, 10, -4 }, { -37933, 10, -4 }, { -73, 10, -4 }, { 7203, 10, -4 }, { -22604, 10, -4 }, { -1216, 10, -3 }, { -32904, 10, -4 }, { -27137, 10, -4 }, { 353, 10, -4 }, { -14442, 10, -4 }, { 11435, 10, -4 }, { 1155, 10, -3 }, { 22814, 10, -4 }, { 12998, 10, -4 }, { 22762, 10, -4 }, { 11173, 10, -4 }, { 6538, 10, -4 }, { 314, 10, -4 }, { -337, 10, -4 }, { 12114, 10, -4 }, { 5238, 10, -4 }, { 11465, 10, -4 }, { -6993, 10, -4 }, { -17841, 10, -4 }, { -27707, 10, -4 }, { -41244, 10, -4 }, { -28499, 10, -4 }, { -24821, 10, -4 }, { -30751, 10, -4 }, { -6964, 10, -4 }, { -45171, 10, -4 }, { 2555, 10, -4 }, { 19959, 10, -4 }, { 31798, 10, -4 }, { 31518, 10, -4 }, { 10619, 10, -4 }, { 2934, 10, -4 }, { -4055, 10, -4 }, { 17083, 10, -4 }, { 478, 10, -3 }, { 15798, 10, -4 }, { -17712, 10, -4 }, { -5639, 10, -4 }, { -2763, 10, -4 } }, z { { 7498, 10, -4 }, { 3664, 10, -4 }, { 6745, 10, -4 }, { -8651, 10, -4 }, { -9407, 10, -4 }, { 1364, 10, -4 }, { -9778, 10, -4 }, { 1248, 10, -3 }, { 532, 10, -4 }, { 11392, 10, -4 }, { -6227, 10, -4 }, { -12945, 10, -4 }, { -6635, 10, -4 }, { -3343, 10, -4 }, { -362, 10, -4 }, { 6134, 10, -4 }, { -2747, 10, -4 }, { -9521, 10, -4 }, { -3695, 10, -4 }, { 9854, 10, -4 }, { 8906, 10, -4 }, { 15679, 10, -4 }, { -10937, 10, -4 }, { -19261, 10, -4 }, { -7642, 10, -4 }, { -1625, 10, -3 }, { -14119, 10, -4 }, { 10425, 10, -4 }, { 22806, 10, -4 }, { 19123, 10, -4 }, { 3249, 10, -4 }, { -1911, 10, -3 }, { -19977, 10, -4 }, { -1177, 10, -3 }, { -544, 10, -4 }, { 11184, 10, -4 }, { -17862, 10, -4 }, { -19339, 10, -4 }, { 15716, 10, -4 }, { 13561, 10, -4 }, { 25493, 10, -4 }, { -8723, 10, -4 }, { -21765, 10, -4 }, { -8026, 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 "0427A37900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 59549, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "107951 10 17895205367421321642", "11014199 57 17759807335411783378", "11036077 3 18338806611033986671", "11045977 3 18060136557490490336", "11370993 144 18059858393759322872", "11524674 6 18131348571141470622", "11552529 35 17415841551133144926", "11720765 8 16620648474433425231", "12156800 1 15144107440980271146", "12166972 35 13542451073333700760", "12236239 1 16805327669450034668", "12422481 6 17679570151961580585", "12553582 1 17603577560917340060", "12616971 3 16950275222767882988", "12633257 1 18410854403709099600", "12788726 201 18047196537917889695", "13004483 165 17623840628104159063", "13257819 101 16444173224442517213", "13402501 40 18341340981268351678", "13544592 145 18343587326452042712", "13583140 156 17130419306166786096", "14251751 93 18335416876862672171", "14251757 5 18335715978459142172", "14617045 38 18335430028195223638", "14866123 147 18409731794037739339", "15042514 8 18191031299437649643", "15537594 2 17748824107898105634", "16752209 62 18188196693334762770", "20554085 129 18125976322968619817", "20681677 155 18260833709148164816", "21033648 29 18270948068719447464", "23559900 14 18343584049682503440", "23728640 28 18335422421523319051", "3298306 158 18264766567134163351", "338550 245 18113897105642806594", "3411729 13 17972883553953872953", "3729539 64 18054237531394357822", "4015057 19 17702930547946945600", "508706 21 18412268367325965910", "5265222 85 18336282218705523014", "532947 4 18198064664423887391", "5364581 5 18052805134421904064", "5385378 56 18194691354645310529", "5924683 9 18059001925461350903", "59755656 215 18408601449282168519", "59755656 520 18342452609003910533", "602551 16 18336260228304174712", "7226269 152 18272370841361021440", "7399639 24 16979535657390713752", "81228 2 17975965785519705161", "9709674 26 18197494232721598168", "9862522 239 17969486148596181317" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45252, 10, -2 }, { 1078, 10, -2 }, { 336, 10, -2 }, { 131, 10, -2 }, { 1165, 10, -2 }, { 354, 10, -2 }, { -12, 10, -2 }, { -444, 10, -2 }, { -5, 10, -2 }, { -344, 10, -2 }, { -2, 10, -2 }, { 72, 10, -2 }, { 14, 10, -2 }, { 79, 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 { 967622, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2483, 10, -1 } } } } }, 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, 29, 34, 52, 55, 31, 18, 27, 36, 3, 32, 22, 10, 2, 11, 42, 38, 25, 53, 33, 44, 54, 4, 21, 45, 39, 37, 20, 56, 16, 47, 19, 28, 35, 14, 46, 51, 24, 30, 15, 12, 43, 41, 7, 23, 26, 57, 5, 58, 49, 13, 50, 40, 6, 17, 48, 9, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.57", "10 -0.29", "11 -0.14", "12 0.2", "13 -0.15", "14 0.57", "15 -0.15", "16 0.16", "17 0.12", "18 -0.15", "19 -0.14", "2 -0.9", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.14", "3 -0.62", "30 0.15", "31 0.36", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "5 0.14", "6 -0.17", "7 0.27", "8 0.41", "9 0.34" } }, { 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 { 58, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 acceptor", "1 4 donor", "6 17 18 19 20 21 22 rings", "6 2 5 6 7 8 10 rings", "6 3 9 11 13 15 16 rings" } } }, count { heavy-atom 23, 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 5 } } }