PC-Compounds ::= { { id { id cid 46377963 }, 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, 47, 48, 49, 50, 51, 52, 53 }, element { cl, s, o, o, o, o, n, n, n, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 23, 24, 24, 25, 25, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 27, 15, 16, 13, 14, 23, 28, 26, 29, 22, 10, 11, 12, 16, 21, 20, 22, 45, 13, 30, 31, 14, 32, 33, 15, 34, 35, 36, 37, 38, 39, 40, 41, 17, 19, 42, 19, 21, 22, 43, 23, 24, 44, 25, 27, 46, 26, 47, 27, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 7268, 10, -3 }, { -39474, 10, -4 }, { -84307, 10, -4 }, { 29049, 10, -4 }, { 75082, 10, -4 }, { 26411, 10, -4 }, { -6562, 10, -3 }, { -17703, 10, -4 }, { 23434, 10, -4 }, { -6625, 10, -3 }, { -78836, 10, -4 }, { -60786, 10, -4 }, { -71429, 10, -4 }, { -83728, 10, -4 }, { -45626, 10, -4 }, { -21866, 10, -4 }, { -13391, 10, -4 }, { 49, 10, -2 }, { 234, 10, -4 }, { 36561, 10, -4 }, { -4393, 10, -4 }, { 1907, 10, -3 }, { 39102, 10, -4 }, { 46993, 10, -4 }, { 52075, 10, -4 }, { 62507, 10, -4 }, { 59966, 10, -4 }, { 22143, 10, -4 }, { 83201, 10, -4 }, { -56393, 10, -4 }, { -72945, 10, -4 }, { -8603, 10, -3 }, { -78309, 10, -4 }, { -65718, 10, -4 }, { -63215, 10, -4 }, { -64553, 10, -4 }, { -72474, 10, -4 }, { -77276, 10, -4 }, { -93826, 10, -4 }, { -42552, 10, -4 }, { -40993, 10, -4 }, { -17066, 10, -4 }, { 705, 10, -3 }, { -1717, 10, -4 }, { 16637, 10, -4 }, { 45689, 10, -4 }, { 54052, 10, -4 }, { 14175, 10, -4 }, { 1764, 10, -3 }, { 28958, 10, -4 }, { 7895, 10, -3 }, { 84217, 10, -4 }, { 93134, 10, -4 } }, y { { 11079, 10, -4 }, { 25204, 10, -4 }, { -24909, 10, -4 }, { -23175, 10, -4 }, { -17434, 10, -4 }, { 25352, 10, -4 }, { -5793, 10, -4 }, { 10251, 10, -4 }, { 3273, 10, -4 }, { -9338, 10, -4 }, { -7483, 10, -4 }, { 7889, 10, -4 }, { -23607, 10, -4 }, { -21793, 10, -4 }, { 8248, 10, -4 }, { 22874, 10, -4 }, { 33797, 10, -4 }, { 18781, 10, -4 }, { 31627, 10, -4 }, { -2022, 10, -4 }, { 8529, 10, -4 }, { 16192, 10, -4 }, { -15151, 10, -4 }, { 6017, 10, -4 }, { -20239, 10, -4 }, { -122, 10, -2 }, { 928, 10, -4 }, { -30986, 10, -4 }, { -15913, 10, -4 }, { -8802, 10, -4 }, { -2473, 10, -4 }, { -479, 10, -4 }, { -5461, 10, -4 }, { 1479, 10, -3 }, { 11369, 10, -4 }, { -30918, 10, -4 }, { -26055, 10, -4 }, { -29045, 10, -4 }, { -22898, 10, -4 }, { 4805, 10, -4 }, { 1763, 10, -4 }, { 43808, 10, -4 }, { 40059, 10, -4 }, { -173, 10, -3 }, { -3273, 10, -4 }, { 16228, 10, -4 }, { -30474, 10, -4 }, { -36499, 10, -4 }, { -24594, 10, -4 }, { -38177, 10, -4 }, { -21562, 10, -4 }, { -5371, 10, -4 }, { -19912, 10, -4 } }, z { { 10692, 10, -4 }, { -4937, 10, -4 }, { 7217, 10, -4 }, { -8751, 10, -4 }, { 1494, 10, -4 }, { 6552, 10, -4 }, { -2557, 10, -4 }, { -298, 10, -4 }, { -814, 10, -4 }, { 1169, 10, -3 }, { -8755, 10, -4 }, { -4292, 10, -4 }, { 13248, 10, -4 }, { -6708, 10, -4 }, { -281, 10, -3 }, { -277, 10, -3 }, { -3682, 10, -4 }, { 614, 10, -4 }, { -1946, 10, -4 }, { -266, 10, -4 }, { 1334, 10, -4 }, { 2474, 10, -4 }, { -4236, 10, -4 }, { 4332, 10, -4 }, { -3611, 10, -4 }, { 984, 10, -4 }, { 4955, 10, -4 }, { 976, 10, -4 }, { -1013, 10, -3 }, { 1641, 10, -3 }, { 17037, 10, -4 }, { -4314, 10, -4 }, { -19515, 10, -4 }, { 2683, 10, -4 }, { -14426, 10, -4 }, { 8822, 10, -4 }, { 23867, 10, -4 }, { -11816, 10, -4 }, { -10786, 10, -4 }, { 7106, 10, -4 }, { -10335, 10, -4 }, { -5691, 10, -4 }, { -2669, 10, -4 }, { 3632, 10, -4 }, { -4588, 10, -4 }, { 761, 10, -3 }, { -6705, 10, -4 }, { -4091, 10, -4 }, { 8636, 10, -4 }, { 563, 10, -3 }, { -18487, 10, -4 }, { -12887, 10, -4 }, { -7913, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C3ABEB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 974227, 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 { 50748, 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 { "10391435 84 18336817637766063233", "10669705 251 18338520849997166499", "11409948 8 18270671070168745752", "11410812 94 16371276740848635676", "11621639 148 18410004478081532456", "117089 54 18408610275429438195", "11963148 33 18335412422655389794", "12522641 126 18114753749164513892", "1361 4 18263925427886349826", "13685833 64 18412261735669301657", "14178184 131 18201433740367543519", "14202775 3 18270121181486106710", "14556957 393 14273728522422352999", "15510800 12 18187088394958059443", "18608769 82 18411978070132591543", "20105231 36 17846503587534758302", "2026 5 18409728474587234211", "20721686 56 18409447029717141755", "21049683 271 18411982477592801472", "21130935 74 18271241604596548400", "21197605 99 18342175557912359054", "21267235 1 18412544301425345757", "21344244 246 18041850613848049764", "21623969 137 18202283571837788511", "21682296 61 18410014364926611073", "22149856 69 18201727215018389128", "23424782 7 18411980252677565384", "23522609 53 13541593497836305008", "23569917 315 18126288546450191470", "2747138 104 18342173345735150392", "3383291 50 18334012830869541499", "3627633 1 18336544907306760149", "404807 78 18259990387930202698", "4073 2 18337953377105572337", "437795 150 16878233056331708691", "4461854 278 17846500356669994543", "484989 97 18408886230698024596", "54039377 194 18411421708690391487", "5718773 13 18409446999261675217", "58083652 198 16415184707866981921", "59682541 35 18272079509987871328", "636775 8 18411426072915227902", "6691757 9 15554157139296925349", "9962374 69 18198330948586152869", "999808 66 18411699881517687741" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56411, 10, -2 }, { 276, 10, -1 }, { 395, 10, -2 }, { 95, 10, -2 }, { 2213, 10, -2 }, { 63, 10, -2 }, { -11, 10, -2 }, { -246, 10, -1 }, { -83, 10, -2 }, { 229, 10, -2 }, { 13, 10, -2 }, { 47, 10, -2 }, { -29, 10, -2 }, { 263, 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 { 1161746, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3283, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 86, 80, 40, 42, 92, 52, 27, 48, 94, 91, 54, 47, 85, 110, 79, 104, 58, 33, 81, 63, 74, 66, 19, 53, 69, 44, 68, 103, 107, 18, 109, 101, 12, 82, 87, 67, 24, 21, 22, 65, 98, 56, 61, 73, 84, 75, 55, 41, 36, 96, 78, 60, 83, 90, 95, 50, 70, 71, 108, 11, 29, 39, 72, 6, 43, 64, 5, 38, 88, 7, 89, 76, 31, 59, 10, 105, 9, 97, 51, 4, 28, 23, 8, 57, 20, 45, 16, 46, 49, 34, 37, 14, 3, 35, 102, 26, 62, 25, 17, 100, 30, 93, 32, 106, 2, 99, 77, 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 { "35", "1 -0.18", "10 0.27", "11 0.27", "12 0.27", "13 0.28", "14 0.28", "15 0.23", "16 0.41", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.33", "20 0.12", "21 0.16", "22 0.54", "23 0.08", "24 -0.15", "25 -0.15", "26 0.08", "27 0.18", "28 0.28", "29 0.28", "3 -0.56", "4 -0.36", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "5 -0.36", "6 -0.57", "7 -0.81", "8 -0.62", "9 -0.55" } }, { 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 { 102, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 acceptor", "1 9 donor", "6 20 23 24 25 26 27 rings", "6 3 7 10 11 13 14 rings", "6 8 16 17 18 19 21 rings" } } }, count { heavy-atom 29, 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 2 } } }