PC-Compounds ::= { { id { id cid 645576 }, 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 { s, o, o, o, n, n, 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, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 10, 10, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 19, 19, 19 }, aid2 { 9, 12, 13, 17, 19, 17, 9, 10, 18, 8, 11, 14, 9, 18, 11, 16, 20, 13, 21, 22, 15, 25, 26, 27, 17, 23, 24, 28, 29, 30, 31, 32, 33 }, order { single, single, double, single, single, double, single, double, triple, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 3405, 10, -4 }, { -25531, 10, -4 }, { -5711, 10, -3 }, { -51813, 10, -4 }, { 16387, 10, -4 }, { 32919, 10, -4 }, { 41214, 10, -4 }, { 30263, 10, -4 }, { 17979, 10, -4 }, { 27256, 10, -4 }, { 39765, 10, -4 }, { -9235, 10, -4 }, { -23258, 10, -4 }, { 54657, 10, -4 }, { -3439, 10, -3 }, { 25324, 10, -4 }, { -48539, 10, -4 }, { 31733, 10, -4 }, { -71028, 10, -4 }, { 48129, 10, -4 }, { -7617, 10, -4 }, { -8783, 10, -4 }, { -32743, 10, -4 }, { -33483, 10, -4 }, { 54164, 10, -4 }, { 58367, 10, -4 }, { 62078, 10, -4 }, { 1497, 10, -3 }, { 27624, 10, -4 }, { 31823, 10, -4 }, { -7321, 10, -3 }, { -7394, 10, -3 }, { -76722, 10, -4 } }, y { { 10477, 10, -4 }, { 1565, 10, -3 }, { -9659, 10, -4 }, { 11074, 10, -4 }, { -12539, 10, -4 }, { 32459, 10, -4 }, { -1513, 10, -4 }, { 6767, 10, -4 }, { 943, 10, -4 }, { -20269, 10, -4 }, { -153, 10, -2 }, { -1214, 10, -4 }, { 4422, 10, -4 }, { 398, 10, -3 }, { -4947, 10, -4 }, { -35012, 10, -4 }, { 94, 10, -4 }, { 20978, 10, -4 }, { -6392, 10, -4 }, { -22014, 10, -4 }, { -3677, 10, -4 }, { -1032, 10, -3 }, { -7229, 10, -4 }, { -14094, 10, -4 }, { 9579, 10, -4 }, { 10531, 10, -4 }, { -3965, 10, -4 }, { -37415, 10, -4 }, { -39959, 10, -4 }, { -39066, 10, -4 }, { 2261, 10, -4 }, { -4441, 10, -4 }, { -14964, 10, -4 } }, z { { 5839, 10, -4 }, { 6289, 10, -4 }, { -5378, 10, -4 }, { 3179, 10, -4 }, { 3908, 10, -4 }, { -2502, 10, -4 }, { -2687, 10, -4 }, { -475, 10, -4 }, { 2807, 10, -4 }, { 1687, 10, -4 }, { -1603, 10, -4 }, { 35, 10, -3 }, { 1828, 10, -4 }, { -6243, 10, -4 }, { -2558, 10, -4 }, { 2917, 10, -4 }, { -1086, 10, -4 }, { -1596, 10, -4 }, { -4675, 10, -4 }, { -3277, 10, -4 }, { -10191, 10, -4 }, { 6405, 10, -4 }, { -13146, 10, -4 }, { 3406, 10, -4 }, { -15641, 10, -4 }, { 1711, 10, -4 }, { -7603, 10, -4 }, { 5551, 10, -4 }, { -6573, 10, -4 }, { 10737, 10, -4 }, { -11005, 10, -4 }, { 5689, 10, -4 }, { -8365, 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 "0009D9C800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 361383, 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 { 30455, 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 { "10366900 7 18040726844059459432", "10411042 1 18049158874759869650", "10595046 47 18413388752858264041", "10693767 8 18128546977302641270", "10912923 1 18131918157087901977", "11471102 20 18408326571148234658", "12107183 9 17693100660896999961", "12236239 1 18060422399789343817", "12730499 353 18261681453576450402", "12788726 201 17561091280737411763", "13167823 11 18343300353880373943", "13533116 47 18411700972107162259", "13836976 161 18408326609813561582", "13955234 65 18410853278543284410", "14528608 73 18410012173659905517", "14576447 43 18341051831005364218", "15183329 4 18410851024397882733", "15250474 111 18200859765122271007", "15477762 27 18338518539235552714", "15537594 2 18130783469309245919", "17492 89 18126848192333597487", "17834072 33 18412544323337505877", "17844677 252 18410860936897669205", "18681886 176 18202561774756307682", "19427546 62 18191305081663338992", "200 152 18272932713419569337", "20645477 70 18410009905658963519", "21054139 6 18342170120009015222", "21267235 1 18343590628696447879", "221357 26 18408603647456416388", "2255824 54 18410577288714563784", "23522609 53 17844554252171576897", "23557571 272 17095518474786222013", "23559900 14 18336545018405047825", "239999 70 18272938228147242502", "2871803 45 18334576823840021458", "29717793 49 17988929972119121157", "3004659 81 18343301461475417137", "3060560 45 18409453596573944350", "314194 84 18343300405699653779", "335352 9 18409173234362885740", "33824 294 18408322173044039154", "351380 3 17846775209312892943", "3545911 37 18334296487256432495", "4073 2 18187651357638497091", "4214541 1 18339924810270605193", "42630746 31 18412823620961255624", "46194498 28 17749391485388108493", "465052 167 17917993901759220207", "5104073 3 18272088262999189715", "5281201 14 18187926136249457821", "6025842 7 18410011069784589220", "6327066 14 17829332733176577420", "8272917 22 18411422782690846846", "9709674 26 18336553724377817667", "9999458 23 18408604799214059500" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36729, 10, -2 }, { 1451, 10, -2 }, { 275, 10, -2 }, { 72, 10, -2 }, { 2537, 10, -2 }, { 65, 10, -2 }, { 0, 10, 0 }, { 119, 10, -2 }, { -312, 10, -2 }, { -418, 10, -2 }, { 17, 10, -2 }, { 1, 10, -2 }, { -2, 10, -2 }, { -85, 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 { 737898, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2169, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 2, 5, 9, 36, 105, 55, 48, 4, 24, 123, 73, 3, 121, 106, 33, 89, 7, 37, 57, 112, 54, 45, 42, 67, 69, 8, 77, 92, 51, 81, 64, 15, 85, 32, 82, 122, 59, 120, 62, 72, 27, 35, 52, 21, 101, 71, 6, 110, 99, 20, 113, 65, 28, 11, 88, 18, 63, 26, 97, 119, 95, 39, 31, 14, 83, 61, 94, 103, 76, 124, 75, 17, 30, 115, 10, 41, 104, 70, 87, 90, 102, 50, 13, 56, 58, 100, 125, 117, 44, 84, 68, 108, 22, 47, 43, 109, 107, 79, 23, 16, 40, 80, 25, 29, 98, 116, 19, 34, 93, 96, 46, 60, 66, 78, 127, 53, 49, 86, 126, 91, 74, 114, 38, 118, 111 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.33", "10 0.17", "11 -0.15", "12 0.29", "13 0.45", "14 0.14", "15 0.12", "16 0.14", "17 0.66", "18 0.48", "19 0.28", "2 -0.57", "20 0.15", "3 -0.43", "4 -0.57", "5 -0.62", "6 -0.56", "7 -0.14", "8 0.07", "9 0.41" } }, { 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 { 6, 10, 0 } }, { 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 15 anion", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 19, 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 } } }