PC-Compounds ::= { { id { id cid 64310208 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 5, 30, 9, 6, 8, 9, 5, 6, 21, 22, 7, 23, 24, 25, 8, 10, 11, 12, 13, 26, 14, 27, 15, 28, 29, 14, 31, 32, 16, 17, 18, 33, 19, 34, 20, 35, 20, 36, 37 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 4, bottom 7, below 23, parity any, type tetrahedral } }, 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 }, conformers { { x { { 3812, 10, -3 }, { -9791, 10, -4 }, { 7246, 10, -4 }, { 25155, 10, -4 }, { 3563, 10, -3 }, { 1153, 10, -3 }, { 31072, 10, -4 }, { 17437, 10, -4 }, { -6069, 10, -4 }, { 40937, 10, -4 }, { 14252, 10, -4 }, { -16582, 10, -4 }, { 37509, 10, -4 }, { 24164, 10, -4 }, { -29612, 10, -4 }, { -32565, 10, -4 }, { -38814, 10, -4 }, { -44722, 10, -4 }, { -50971, 10, -4 }, { -53925, 10, -4 }, { 24727, 10, -4 }, { 27697, 10, -4 }, { 45005, 10, -4 }, { 4257, 10, -4 }, { 11491, 10, -4 }, { 51412, 10, -4 }, { 3971, 10, -4 }, { -13431, 10, -4 }, { -17714, 10, -4 }, { 41226, 10, -4 }, { 452, 10, -2 }, { 21369, 10, -4 }, { -25469, 10, -4 }, { -3663, 10, -3 }, { -4702, 10, -3 }, { -58136, 10, -4 }, { -6339, 10, -3 } }, y { { -17177, 10, -4 }, { 573, 10, -3 }, { -6255, 10, -4 }, { -23249, 10, -4 }, { -13898, 10, -4 }, { -20037, 10, -4 }, { 457, 10, -4 }, { 401, 10, -3 }, { -3417, 10, -4 }, { 10458, 10, -4 }, { 17712, 10, -4 }, { -12706, 10, -4 }, { 23923, 10, -4 }, { 27536, 10, -4 }, { -5536, 10, -4 }, { 1092, 10, -4 }, { -5476, 10, -4 }, { 7781, 10, -4 }, { 1211, 10, -4 }, { 7839, 10, -4 }, { -221, 10, -2 }, { -33683, 10, -4 }, { -15127, 10, -4 }, { -27121, 10, -4 }, { -21219, 10, -4 }, { 7711, 10, -4 }, { 21171, 10, -4 }, { -16638, 10, -4 }, { -21273, 10, -4 }, { -26387, 10, -4 }, { 31542, 10, -4 }, { 38035, 10, -4 }, { 1139, 10, -4 }, { -10591, 10, -4 }, { 12947, 10, -4 }, { 1262, 10, -4 }, { 13048, 10, -4 } }, z { { 14013, 10, -4 }, { -13437, 10, -4 }, { -2479, 10, -4 }, { -5418, 10, -4 }, { 367, 10, -4 }, { 525, 10, -4 }, { -239, 10, -4 }, { -1559, 10, -4 }, { -6057, 10, -4 }, { 789, 10, -4 }, { -1535, 10, -4 }, { -396, 10, -4 }, { 553, 10, -4 }, { -56, 10, -3 }, { 1141, 10, -4 }, { 13053, 10, -4 }, { -934, 10, -3 }, { 14486, 10, -4 }, { -7909, 10, -4 }, { 4004, 10, -4 }, { -16324, 10, -4 }, { -3235, 10, -4 }, { -5186, 10, -4 }, { -3566, 10, -4 }, { 11428, 10, -4 }, { 1813, 10, -4 }, { -2013, 10, -4 }, { 9337, 10, -4 }, { -7144, 10, -4 }, { 14295, 10, -4 }, { 1351, 10, -4 }, { -58, 10, -3 }, { 21285, 10, -4 }, { -18677, 10, -4 }, { 23758, 10, -4 }, { -16071, 10, -4 }, { 5117, 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 "03D54BC000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 624772, 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 { 3047, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10382601 240 18188202213043081888", "10411042 1 17979073787106949134", "10465860 228 18341337768310677044", "10498660 4 15051462561485797339", "11089746 13 17703507787572857304", "11370993 144 18260268512884760149", "11471102 20 18411135844531365062", "12107183 9 17839752461015975235", "12236239 1 17775282768034756702", "12390115 104 17760379073274506892", "12616971 3 18202002114816244279", "12633257 1 18335696126735529082", "12644460 14 18334010605901680786", "12670546 56 18060416915290323033", "13140716 1 18334296499857102170", "13533116 47 18343581850432264651", "13583140 156 18263369242980588811", "13675066 3 17749394775865585503", "13878862 14 18337653249423538205", "14386348 63 17313106349897707627", "14739800 52 17417516030022248872", "14790565 3 17975141147399450692", "14848178 96 18198059381424585808", "15375358 24 17748823033961219391", "15475509 8 17914922875862536542", "15527383 91 18334298630197128468", "1601671 61 18334580191674968260", "17818456 19 16986042180772678315", "17834072 33 18343580772300560599", "1813 80 17843134597443657390", "19377110 9 17988932210504100499", "20157964 124 18412261723469760421", "20511986 3 17988628689011775489", "20645477 70 18408879633480565174", "20715895 44 17769665196490628985", "20739085 24 18335144185126035852", "21033648 29 17531237353889316653", "21041028 32 18339074866128149844", "21503847 285 18343311340164000430", "23184049 59 18335424556137733375", "23503953 91 18342731905926001003", "23557571 272 16370991971763793206", "23559900 14 18201442458470360038", "268830 7 18411698773221193241", "335352 9 18411138065604385902", "341906 21 16486976167896713121", "34797466 226 15123225593660415433", "4409770 3 15606558398154519903", "474 4 18411699928092414859", "495365 180 18342449387361596418", "5104073 3 18335983146715349555", "543358 83 18341897393980432398", "57724786 102 18261969500201718589", "5895379 119 16844748429454092264", "602551 16 15936982940995919401", "633830 44 18272940443965096111", "8272917 22 18342179959683820062", "9841814 1 18261672567748206786", "9971528 1 18130507423102462814" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39487, 10, -2 }, { 1081, 10, -2 }, { 244, 10, -2 }, { 107, 10, -2 }, { 1026, 10, -2 }, { 41, 10, -2 }, { -18, 10, -2 }, { 245, 10, -2 }, { -145, 10, -2 }, { -368, 10, -2 }, { -4, 10, -2 }, { 84, 10, -2 }, { -5, 10, -2 }, { -76, 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 { 854336, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2146, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 73, 13, 68, 51, 45, 54, 33, 17, 42, 72, 40, 14, 6, 29, 27, 57, 58, 62, 24, 21, 10, 69, 8, 50, 53, 28, 55, 25, 43, 32, 48, 64, 26, 2, 56, 65, 67, 9, 49, 63, 20, 30, 35, 61, 19, 71, 7, 66, 70, 16, 23, 4, 52, 44, 34, 36, 37, 31, 22, 5, 41, 12, 3, 59, 11, 15, 46, 60, 38, 18, 47, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.68", "10 -0.15", "11 -0.15", "12 0.2", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "26 0.15", "27 0.15", "3 -0.48", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "5 0.42", "6 0.3", "7 -0.14", "8 0.12", "9 0.57" } }, { 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 { 38, 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 { "6", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "6 15 16 17 18 19 20 rings", "6 3 4 5 6 7 8 rings", "6 7 8 10 11 13 14 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }