PC-Compounds ::= { { id { id cid 53438766 }, 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, 45, 46 }, element { s, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 2, 3, 4, 15, 46, 6, 7, 10, 8, 14, 11, 23, 24, 13, 25, 26, 10, 12, 15, 27, 16, 28, 29, 14, 18, 17, 30, 31, 32, 19, 21, 33, 34, 22, 35, 36, 20, 37, 20, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, 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, 45, 46 }, conformers { { x { { 35799, 10, -4 }, { 34251, 10, -4 }, { 49929, 10, -4 }, { 28159, 10, -4 }, { -8447, 10, -4 }, { -14116, 10, -4 }, { -16975, 10, -4 }, { -28893, 10, -4 }, { 13717, 10, -4 }, { 538, 10, -3 }, { -16511, 10, -4 }, { 7952, 10, -4 }, { -35447, 10, -4 }, { -5983, 10, -4 }, { 2765, 10, -3 }, { -25573, 10, -4 }, { -50609, 10, -4 }, { 16295, 10, -4 }, { 35788, 10, -4 }, { 30121, 10, -4 }, { -25391, 10, -4 }, { -57096, 10, -4 }, { -13129, 10, -4 }, { -27278, 10, -4 }, { -33953, 10, -4 }, { -30689, 10, -4 }, { 9143, 10, -4 }, { -6221, 10, -4 }, { -19649, 10, -4 }, { -31223, 10, -4 }, { -33169, 10, -4 }, { -10492, 10, -4 }, { -35865, 10, -4 }, { -22337, 10, -4 }, { -54892, 10, -4 }, { -52983, 10, -4 }, { 12084, 10, -4 }, { 46587, 10, -4 }, { 36454, 10, -4 }, { -28903, 10, -4 }, { -31928, 10, -4 }, { -15284, 10, -4 }, { -55182, 10, -4 }, { -67932, 10, -4 }, { -53254, 10, -4 }, { 25069, 10, -4 } }, y { { -9347, 10, -4 }, { -20832, 10, -4 }, { -616, 10, -3 }, { -13448, 10, -4 }, { -4379, 10, -4 }, { 7162, 10, -4 }, { -15971, 10, -4 }, { 8309, 10, -4 }, { 5449, 10, -4 }, { -5244, 10, -4 }, { -27338, 10, -4 }, { 17186, 10, -4 }, { 16947, 10, -4 }, { 17882, 10, -4 }, { 4752, 10, -4 }, { -38977, 10, -4 }, { 17729, 10, -4 }, { 27876, 10, -4 }, { 15469, 10, -4 }, { 2701, 10, -3 }, { -50034, 10, -4 }, { 25959, 10, -4 }, { -19837, 10, -4 }, { -13213, 10, -4 }, { -1332, 10, -4 }, { 13101, 10, -4 }, { -14636, 10, -4 }, { -3096, 10, -3 }, { -23508, 10, -4 }, { 27072, 10, -4 }, { 12732, 10, -4 }, { 26875, 10, -4 }, { -35418, 10, -4 }, { -43053, 10, -4 }, { 7638, 10, -4 }, { 22191, 10, -4 }, { 36995, 10, -4 }, { 15221, 10, -4 }, { 35352, 10, -4 }, { -46344, 10, -4 }, { -58256, 10, -4 }, { -54032, 10, -4 }, { 21553, 10, -4 }, { 26394, 10, -4 }, { 36209, 10, -4 }, { -23849, 10, -4 } }, z { { 7445, 10, -4 }, { -4045, 10, -4 }, { 8483, 10, -4 }, { 19083, 10, -4 }, { 1225, 10, -4 }, { -41, 10, -2 }, { 5231, 10, -4 }, { -5962, 10, -4 }, { -769, 10, -4 }, { 2885, 10, -4 }, { -5079, 10, -4 }, { -6184, 10, -4 }, { 4908, 10, -4 }, { -7787, 10, -4 }, { 834, 10, -4 }, { -1071, 10, -4 }, { 313, 10, -3 }, { -9838, 10, -4 }, { -2852, 10, -4 }, { -8177, 10, -4 }, { -11506, 10, -4 }, { 14145, 10, -4 }, { 14783, 10, -4 }, { 7639, 10, -4 }, { -6965, 10, -4 }, { -15698, 10, -4 }, { 6731, 10, -4 }, { -6263, 10, -4 }, { -14875, 10, -4 }, { 4753, 10, -4 }, { 14784, 10, -4 }, { -11953, 10, -4 }, { 192, 10, -4 }, { 8576, 10, -4 }, { 3208, 10, -4 }, { -6596, 10, -4 }, { -14023, 10, -4 }, { -1768, 10, -4 }, { -11054, 10, -4 }, { -21195, 10, -4 }, { -843, 10, -3 }, { -12806, 10, -4 }, { 23982, 10, -4 }, { 1267, 10, -3 }, { 14162, 10, -4 }, { -5959, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032F692E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 432805, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40678, 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 { "10616163 171 18266461095094426854", "1100329 8 18407757032250959184", "11578080 2 17915451903389366088", "12293681 160 16533434180798489333", "12553582 1 18043234765937468978", "12715332 25 18336261254242312705", "12788726 201 18127688443188254263", "13140716 1 18333731342569623832", "13540713 5 18189052169590462676", "14022347 108 18045232548379092890", "14178342 30 18193543696001759472", "14790565 3 18192158088044351260", "15099037 8 18264199390959575634", "15442244 35 18334853943878272852", "15475509 8 17910698478673549820", "16728300 4 16956456457347361474", "16945 1 18187632579830599036", "17492 89 18264485272963654770", "19141452 34 18410852136192895810", "19319366 153 17459764631249823754", "19591789 44 17832987148347580478", "20028762 73 18270959034614245407", "20739085 24 17905618696213810937", "21033648 29 18126825132548807865", "21267235 1 17970351421735054016", "21421861 104 18191598659689572115", "21478907 32 18121494919827089295", "21501502 16 18262235650528869124", "23184049 59 18261394390736686497", "23558518 356 18117842320122874467", "23559900 14 18342455950683781556", "23598288 3 18128816520094708175", "23622692 118 18193263312099495374", "25147074 1 18115305712749320636", "283562 15 17615974747493693549", "2871803 45 17757829309766518934", "335352 9 18335139743860729220", "34934 24 18334859433247546780", "38695281 34 18267017255326700989", "46194498 28 16235025565326503703", "465052 167 17750813064182300321", "5104073 3 18333731350933049960", "53777708 50 18263924513231771940", "7164475 11 18121494915093888895", "7832392 63 18335985354307472460" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43899, 10, -2 }, { 917, 10, -2 }, { 503, 10, -2 }, { 114, 10, -2 }, { 325, 10, -2 }, { 621, 10, -2 }, { 25, 10, -2 }, { -4, 10, 0 }, { 301, 10, -2 }, { 586, 10, -2 }, { -146, 10, -2 }, { -5, 10, -2 }, { 5, 10, -2 }, { -3, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 903335, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 254, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 30, 18, 17, 26, 23, 16, 32, 2, 29, 24, 27, 10, 9, 20, 21, 8, 22, 4, 28, 31, 25, 19, 3, 11, 12, 6, 5, 7, 13, 15 } } } } }, 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 1.49", "10 -0.15", "14 -0.15", "15 -0.01", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "27 0.15", "3 -0.65", "32 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "46 0.5", "5 -0.14", "6 -0.14", "7 0.14", "8 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 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 { "8", "1 2 acceptor", "1 21 hydrophobe", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 5 6 9 10 12 14 rings", "6 9 12 15 18 19 20 rings" } } }, count { heavy-atom 22, 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 } } }