PC-Compounds ::= { { id { id cid 67433822 }, 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, 62, 63, 64, 65, 66 }, element { s, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 23, 25, 18, 26, 7, 9, 13, 16, 18, 56, 22, 26, 60, 8, 12, 34, 10, 35, 36, 11, 37, 38, 11, 39, 40, 41, 42, 14, 43, 44, 15, 45, 46, 17, 47, 48, 16, 49, 50, 51, 52, 53, 54, 55, 19, 20, 21, 22, 57, 24, 58, 23, 24, 59, 26, 27, 28, 61, 29, 30, 31, 62, 32, 63, 33, 64, 33, 65, 66 }, order { 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, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 12, below 34, parity any, type tetrahedral }, planar { left 25, ltop 1, lbottom 26, right 27, rtop 28, rbottom 61, parity any, type planar } }, 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, 62, 63, 64, 65, 66 }, conformers { { x { { -37131, 10, -4 }, { 27303, 10, -4 }, { -34848, 10, -4 }, { 53883, 10, -4 }, { 25307, 10, -4 }, { -1856, 10, -3 }, { 49656, 10, -4 }, { 5674, 10, -3 }, { 68403, 10, -4 }, { 71917, 10, -4 }, { 75799, 10, -4 }, { 51441, 10, -4 }, { 46812, 10, -4 }, { 41966, 10, -4 }, { 46238, 10, -4 }, { 38851, 10, -4 }, { 43561, 10, -4 }, { 20571, 10, -4 }, { 6399, 10, -4 }, { 334, 10, -4 }, { -871, 10, -4 }, { -13059, 10, -4 }, { -20384, 10, -4 }, { -14172, 10, -4 }, { -41523, 10, -4 }, { -31515, 10, -4 }, { -54421, 10, -4 }, { -65724, 10, -4 }, { -69715, 10, -4 }, { -72458, 10, -4 }, { -80441, 10, -4 }, { -83183, 10, -4 }, { -87175, 10, -4 }, { 38958, 10, -4 }, { 54084, 10, -4 }, { 53207, 10, -4 }, { 72014, 10, -4 }, { 71197, 10, -4 }, { 75986, 10, -4 }, { 76399, 10, -4 }, { 73501, 10, -4 }, { 86618, 10, -4 }, { 49125, 10, -4 }, { 61793, 10, -4 }, { 3654, 10, -3 }, { 51601, 10, -4 }, { 31577, 10, -4 }, { 43843, 10, -4 }, { 40969, 10, -4 }, { 56218, 10, -4 }, { 38272, 10, -4 }, { 44295, 10, -4 }, { 41356, 10, -4 }, { 36688, 10, -4 }, { 53756, 10, -4 }, { 18998, 10, -4 }, { 5894, 10, -4 }, { 3609, 10, -4 }, { -19615, 10, -4 }, { -12266, 10, -4 }, { -57491, 10, -4 }, { -64573, 10, -4 }, { -69468, 10, -4 }, { -83551, 10, -4 }, { -88428, 10, -4 }, { -95526, 10, -4 } }, y { { -2, 10, -2 }, { -18117, 10, -4 }, { 878, 10, -3 }, { -2219, 10, -4 }, { -22649, 10, -4 }, { 421, 10, -4 }, { 9667, 10, -4 }, { 9798, 10, -4 }, { -305, 10, -3 }, { 8877, 10, -4 }, { -3073, 10, -4 }, { 231, 10, -2 }, { -368, 10, -3 }, { 33607, 10, -4 }, { -18414, 10, -4 }, { -26983, 10, -4 }, { 46832, 10, -4 }, { -18507, 10, -4 }, { -14077, 10, -4 }, { -886, 10, -3 }, { -15122, 10, -4 }, { -4699, 10, -4 }, { -5657, 10, -4 }, { -10912, 10, -4 }, { 318, 10, -3 }, { 4395, 10, -4 }, { 5179, 10, -4 }, { 4435, 10, -4 }, { 15803, 10, -4 }, { -7637, 10, -4 }, { 15098, 10, -4 }, { -8343, 10, -4 }, { 3025, 10, -4 }, { 8343, 10, -4 }, { 18689, 10, -4 }, { 1202, 10, -4 }, { 5288, 10, -4 }, { -12267, 10, -4 }, { 18077, 10, -4 }, { 7858, 10, -4 }, { -12343, 10, -4 }, { -3011, 10, -4 }, { 2207, 10, -3 }, { 26637, 10, -4 }, { 101, 10, -4 }, { 2105, 10, -4 }, { 30243, 10, -4 }, { 35296, 10, -4 }, { -1905, 10, -3 }, { -2256, 10, -3 }, { -3727, 10, -3 }, { -27352, 10, -4 }, { 45719, 10, -4 }, { 54292, 10, -4 }, { 50688, 10, -4 }, { -23451, 10, -4 }, { -7653, 10, -4 }, { -19183, 10, -4 }, { -11774, 10, -4 }, { 1132, 10, -4 }, { 7415, 10, -4 }, { 25288, 10, -4 }, { -16582, 10, -4 }, { 23949, 10, -4 }, { -17742, 10, -4 }, { 2475, 10, -4 } }, z { { -7652, 10, -4 }, { -15326, 10, -4 }, { 30646, 10, -4 }, { 29, 10, -2 }, { 7336, 10, -4 }, { 174, 10, -2 }, { -4755, 10, -4 }, { -18437, 10, -4 }, { 4826, 10, -4 }, { -1717, 10, -3 }, { -8554, 10, -4 }, { 2491, 10, -4 }, { 15592, 10, -4 }, { -3116, 10, -4 }, { 1966, 10, -3 }, { 942, 10, -3 }, { 4211, 10, -4 }, { -506, 10, -3 }, { -5501, 10, -4 }, { 5907, 10, -4 }, { -17301, 10, -4 }, { 5574, 10, -4 }, { -6222, 10, -4 }, { -17663, 10, -4 }, { 8605, 10, -4 }, { 19599, 10, -4 }, { 11734, 10, -4 }, { 2366, 10, -4 }, { -4664, 10, -4 }, { 506, 10, -4 }, { -13555, 10, -4 }, { -8383, 10, -4 }, { -15413, 10, -4 }, { -688, 10, -3 }, { -24246, 10, -4 }, { -24299, 10, -4 }, { 10984, 10, -4 }, { 10033, 10, -4 }, { -12835, 10, -4 }, { -2712, 10, -3 }, { -13964, 10, -4 }, { -6813, 10, -4 }, { 13153, 10, -4 }, { 1999, 10, -4 }, { 14815, 10, -4 }, { 23594, 10, -4 }, { -2138, 10, -4 }, { -13767, 10, -4 }, { 29271, 10, -4 }, { 2141, 10, -3 }, { 13152, 10, -4 }, { -72, 10, -4 }, { 14877, 10, -4 }, { 98, 10, -4 }, { 3188, 10, -4 }, { 1524, 10, -3 }, { 15175, 10, -4 }, { -2633, 10, -3 }, { -27049, 10, -4 }, { 25358, 10, -4 }, { 21928, 10, -4 }, { -3315, 10, -4 }, { 5917, 10, -4 }, { -19028, 10, -4 }, { -9832, 10, -4 }, { -22335, 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 "0404F55E00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 751924, 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 { 50763, 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 { "10165383 225 17385728015783207374", "10591671 39 17346880035825820971", "10670039 82 17059786515936834552", "11505856 67 17178866108085636390", "11828532 37 16343416310565799954", "11991303 11 18129936888448131887", "12144603 126 11819283243591436750", "12522641 24 17531515500155564538", "13617811 41 17132113550258144993", "14394314 77 12901550173745993869", "14429380 56 18410567405541421157", "14537116 161 18410301311623202908", "1454969 45 17274816935935257595", "14767858 380 17346880048937420125", "15001296 14 18270398425191562792", "15082195 135 17918278657695384006", "15131766 46 18189894404187630844", "15183329 4 18343866615058784897", "15328829 1 18060133258564898935", "18335252 114 18412830175207820196", "19301679 30 9006797383831974670", "2026 5 13973700373324745636", "21033648 29 17168139100788215648", "21792934 111 14923942319603969759", "21792938 703 15123210188409310565", "21859007 373 14129047115638763119", "22122407 14 18336557044356038872", "24771293 8 16443067192753938671", "2747138 104 16271919433705253555", "3986486 107 18199771193187174380", "4258327 124 18410299141873648071", "42767 46 17775289356820641448", "44880568 143 18190740822404581405", "4516262 110 18411982477686610494", "4625314 4 18334012787545288895", "504579 68 18202845452539785031" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65629, 10, -2 }, { 2624, 10, -2 }, { 3, 10, 0 }, { 204, 10, -2 }, { 2658, 10, -2 }, { 311, 10, -2 }, { -56, 10, -2 }, { 93, 10, -1 }, { 721, 10, -2 }, { -645, 10, -2 }, { -36, 10, -2 }, { 3, 10, -1 }, { -17, 10, -2 }, { -96, 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 { 137552, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3696, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 50, 5, 72, 65, 75, 59, 54, 89, 17, 100, 31, 106, 40, 15, 87, 82, 66, 21, 103, 33, 105, 81, 104, 102, 26, 57, 38, 8, 42, 71, 23, 63, 77, 69, 58, 19, 53, 52, 36, 49, 20, 94, 22, 88, 78, 93, 37, 43, 84, 30, 80, 99, 79, 98, 67, 83, 14, 7, 51, 45, 86, 18, 25, 11, 10, 35, 85, 74, 76, 62, 60, 55, 12, 68, 9, 2, 101, 107, 34, 28, 91, 13, 41, 46, 97, 44, 1, 48, 90, 29, 24, 56, 16, 70, 73, 96, 39, 61, 95, 47, 92, 27, 32, 4, 3, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.2", "13 0.27", "16 0.3", "18 0.54", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.12", "23 0.1", "24 -0.15", "25 0.12", "26 0.62", "27 -0.18", "28 0.03", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.81", "5 -0.73", "56 0.37", "57 0.15", "58 0.15", "59 0.15", "6 -0.55", "60 0.37", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 0.27", "9 0.27" } }, { 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 { 106, 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 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 1 6 22 23 25 26 rings", "6 19 20 21 22 23 24 rings", "6 28 29 30 31 32 33 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }