PC-Compounds ::= { { id { id cid 50986322 }, 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, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, o, o, o, o, o, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 27, 27, 28, 29, 29, 29 }, aid2 { 11, 52, 14, 55, 23, 27, 28, 26, 28, 8, 11, 12, 18, 9, 15, 30, 10, 17, 31, 13, 14, 32, 16, 23, 14, 33, 34, 19, 21, 22, 35, 16, 36, 37, 38, 39, 20, 40, 41, 42, 43, 44, 20, 25, 45, 46, 24, 47, 48, 49, 50, 51, 27, 26, 53, 54, 26, 56, 57, 58, 29, 59, 60, 61 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 15, bottom 9, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 17, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 13, bottom 14, below 32, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 7, bottom 16, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 10, top 21, bottom 19, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 10, bottom 12, below 35, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -23959, 10, -4 }, { 16426, 10, -4 }, { -34986, 10, -4 }, { -59771, 10, -4 }, { 7382, 10, -3 }, { -74484, 10, -4 }, { -10211, 10, -4 }, { -1535, 10, -4 }, { 12648, 10, -4 }, { 1995, 10, -3 }, { -23733, 10, -4 }, { -3429, 10, -4 }, { 34841, 10, -4 }, { 11129, 10, -4 }, { -10329, 10, -4 }, { -24696, 10, -4 }, { 20671, 10, -4 }, { -11808, 10, -4 }, { 42053, 10, -4 }, { 3462, 10, -3 }, { 42487, 10, -4 }, { 35056, 10, -4 }, { -35778, 10, -4 }, { 5761, 10, -3 }, { 54448, 10, -4 }, { 62755, 10, -4 }, { -48814, 10, -4 }, { -72192, 10, -4 }, { -8279, 10, -3 }, { -442, 10, -4 }, { 12011, 10, -4 }, { 20928, 10, -4 }, { -3383, 10, -4 }, { -913, 10, -3 }, { 1108, 10, -3 }, { -781, 10, -3 }, { -9278, 10, -4 }, { -28765, 10, -4 }, { -30762, 10, -4 }, { 15617, 10, -4 }, { 21344, 10, -4 }, { -16876, 10, -4 }, { -2221, 10, -4 }, { -17564, 10, -4 }, { 40045, 10, -4 }, { 33934, 10, -4 }, { 39267, 10, -4 }, { 40131, 10, -4 }, { 45212, 10, -4 }, { 28923, 10, -4 }, { 31373, 10, -4 }, { -31819, 10, -4 }, { 62174, 10, -4 }, { 60744, 10, -4 }, { 10991, 10, -4 }, { 59088, 10, -4 }, { -4969, 10, -3 }, { -48918, 10, -4 }, { -8246, 10, -3 }, { -92623, 10, -4 }, { -81312, 10, -4 } }, y { { -21, 10, -4 }, { 27202, 10, -4 }, { 16312, 10, -4 }, { 5881, 10, -4 }, { 349, 10, -4 }, { -11921, 10, -4 }, { 1497, 10, -4 }, { -10428, 10, -4 }, { -10151, 10, -4 }, { 2989, 10, -4 }, { -2424, 10, -4 }, { 14207, 10, -4 }, { 367, 10, -3 }, { 15581, 10, -4 }, { -22563, 10, -4 }, { -17675, 10, -4 }, { -22442, 10, -4 }, { 2406, 10, -4 }, { -9601, 10, -4 }, { -22294, 10, -4 }, { 15361, 10, -4 }, { 5991, 10, -4 }, { 4785, 10, -4 }, { 14663, 10, -4 }, { -10543, 10, -4 }, { 146, 10, -3 }, { -2908, 10, -4 }, { 67, 10, -4 }, { 10549, 10, -4 }, { -9988, 10, -4 }, { -10507, 10, -4 }, { 2495, 10, -4 }, { 14355, 10, -4 }, { 23119, 10, -4 }, { 1761, 10, -3 }, { -31079, 10, -4 }, { -25829, 10, -4 }, { -229, 10, -2 }, { -20466, 10, -4 }, { -31638, 10, -4 }, { -22783, 10, -4 }, { 11641, 10, -4 }, { 2489, 10, -4 }, { -5943, 10, -4 }, { -31163, 10, -4 }, { -23248, 10, -4 }, { 25015, 10, -4 }, { 15441, 10, -4 }, { 5184, 10, -4 }, { -1275, 10, -4 }, { 15971, 10, -4 }, { -429, 10, -3 }, { 2266, 10, -3 }, { 15947, 10, -4 }, { 34797, 10, -4 }, { -2013, 10, -3 }, { -8423, 10, -4 }, { -9805, 10, -4 }, { 17424, 10, -4 }, { 5765, 10, -4 }, { 15945, 10, -4 } }, z { { 18341, 10, -4 }, { 4439, 10, -4 }, { -5188, 10, -4 }, { 659, 10, -4 }, { 11007, 10, -4 }, { 117, 10, -4 }, { -2218, 10, -4 }, { 2383, 10, -4 }, { -3447, 10, -4 }, { 955, 10, -4 }, { 4305, 10, -4 }, { 3009, 10, -4 }, { -4627, 10, -4 }, { -1922, 10, -4 }, { -563, 10, -4 }, { 2107, 10, -4 }, { 992, 10, -4 }, { -17647, 10, -4 }, { -1689, 10, -4 }, { -5056, 10, -4 }, { 2256, 10, -4 }, { -19911, 10, -4 }, { -968, 10, -4 }, { 765, 10, -4 }, { 342, 10, -3 }, { 5774, 10, -4 }, { -775, 10, -4 }, { 969, 10, -4 }, { 2516, 10, -4 }, { 13343, 10, -4 }, { -1437, 10, -3 }, { 11924, 10, -4 }, { 13991, 10, -4 }, { 91, 10, -4 }, { -12674, 10, -4 }, { 584, 10, -3 }, { -10973, 10, -4 }, { 10843, 10, -4 }, { -6574, 10, -4 }, { -2174, 10, -4 }, { 11943, 10, -4 }, { -20623, 10, -4 }, { -22895, 10, -4 }, { -21771, 10, -4 }, { -1553, 10, -4 }, { -15963, 10, -4 }, { -1797, 10, -4 }, { 12988, 10, -4 }, { -23959, 10, -4 }, { -25324, 10, -4 }, { -22511, 10, -4 }, { 22146, 10, -4 }, { 6703, 10, -4 }, { -9643, 10, -4 }, { 1729, 10, -4 }, { 5486, 10, -4 }, { -10196, 10, -4 }, { 772, 10, -3 }, { -5972, 10, -4 }, { 2752, 10, -4 }, { 11904, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0309FD5200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 899546, 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 { 55915, 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 { "10 15 18259982700186103680", "10411042 1 17979357452765023998", "11456790 92 18409449154786788569", "11578080 2 16915077754437490914", "11646440 116 18272936028696784184", "12107698 1 15864070962077821582", "12236239 1 17775288244740434251", "12516196 113 18272088292341461832", "12838862 33 18340188752868800408", "13073987 5 18271527485782462561", "13140716 1 18268148854359895680", "13533116 47 17917430886896200170", "14170010 4 18410573993884135409", "14251764 18 18408886248020110757", "14849402 71 18343306998406466513", "15131766 46 15576994110857314295", "15183329 4 18341621399698684417", "15439362 3 18051971717287515368", "15788980 27 17821729459839999112", "15840311 113 18114465648102661620", "15849732 13 17632857529526069005", "18608769 82 18409447020889408187", "20157964 124 18341614793538037638", "21130935 74 18271247127808991971", "21150785 3 15267341833976715947", "21267235 1 18340491067375088406", "21279426 13 18265894644716305181", "21792934 111 18340476768869641712", "22149856 69 18269572580463396683", "23559900 14 18340199812557495273", "23569917 315 18341620295476494966", "3004659 81 18259708883004128438", "3178227 256 18336839649604759355", "335352 9 18410857681137931126", "34797466 226 15482673502854674160", "34934 24 18341610434499634142", "350125 39 18411418415115288521", "3545911 37 18411136943700094798", "3633792 109 18271810069171731691", "4073 2 18114749338580967843", "4093350 32 17274826822121765806", "4340502 62 18408041805651926310", "5104073 3 18262806142370879907", "59755656 215 18408605859680772919", "59755656 520 16732980960131682171", "70251023 43 18054799377509626366" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56159, 10, -2 }, { 1807, 10, -2 }, { 213, 10, -2 }, { 105, 10, -2 }, { 2164, 10, -2 }, { 3, 10, -1 }, { -27, 10, -2 }, { -271, 10, -2 }, { 302, 10, -2 }, { -114, 10, -2 }, { 4, 10, -2 }, { -52, 10, -2 }, { -13, 10, -2 }, { 13, 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 { 1200279, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3071, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 61, 29, 27, 31, 71, 34, 40, 45, 22, 56, 6, 28, 38, 26, 35, 55, 44, 23, 66, 7, 69, 11, 49, 50, 30, 8, 63, 72, 15, 59, 73, 16, 53, 48, 52, 9, 14, 33, 51, 58, 19, 70, 65, 36, 57, 42, 1, 68, 39, 21, 3, 41, 64, 54, 43, 13, 24, 10, 20, 18, 46, 60, 37, 62, 67, 47, 5, 4, 32, 12, 25, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.68", "11 0.34", "13 0.14", "14 0.28", "19 -0.28", "2 -0.68", "20 0.14", "23 0.45", "24 0.06", "25 -0.14", "26 0.49", "27 0.34", "28 0.66", "29 0.06", "3 -0.57", "4 -0.43", "5 -0.57", "52 0.4", "55 0.4", "56 0.15", "6 -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 { 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "5 7 8 11 15 16 rings", "6 13 19 21 24 25 26 rings", "6 7 8 9 10 12 14 rings", "6 9 10 13 17 19 20 rings" } } }, count { heavy-atom 29, atom-chiral 7, atom-chiral-def 5, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }