PC-Compounds ::= { { id { id cid 444795 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21 }, aid2 { 22, 50, 22, 4, 6, 9, 10, 5, 23, 24, 7, 25, 26, 8, 11, 8, 27, 28, 12, 29, 30, 31, 32, 33, 34, 13, 35, 36, 37, 38, 14, 39, 15, 16, 40, 41, 42, 17, 43, 18, 44, 19, 45, 20, 21, 46, 47, 48, 22, 49 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 11, ltop 6, lbottom 35, right 13, rtop 39, rbottom 14, parity opposite, type planar }, planar { left 14, ltop 13, lbottom 15, right 16, rtop 43, rbottom 17, parity opposite, type planar }, planar { left 17, ltop 16, lbottom 44, right 18, rtop 45, rbottom 19, parity opposite, type planar }, planar { left 19, ltop 18, lbottom 20, right 21, rtop 49, rbottom 22, parity opposite, 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 }, conformers { { x { { 79777, 10, -4 }, { 8017, 10, -3 }, { -48986, 10, -4 }, { -62894, 10, -4 }, { -62322, 10, -4 }, { -37885, 10, -4 }, { -52935, 10, -4 }, { -39888, 10, -4 }, { -50439, 10, -4 }, { -457, 10, -2 }, { -25082, 10, -4 }, { -2982, 10, -3 }, { -13295, 10, -4 }, { -52, 10, -4 }, { 543, 10, -4 }, { 1156, 10, -3 }, { 2513, 10, -3 }, { 35907, 10, -4 }, { 49979, 10, -4 }, { 52798, 10, -4 }, { 59399, 10, -4 }, { 74034, 10, -4 }, { -70142, 10, -4 }, { -66793, 10, -4 }, { -58993, 10, -4 }, { -72339, 10, -4 }, { -50866, 10, -4 }, { -58045, 10, -4 }, { -51391, 10, -4 }, { -41945, 10, -4 }, { -59368, 10, -4 }, { -5376, 10, -3 }, { -36541, 10, -4 }, { -44217, 10, -4 }, { -25374, 10, -4 }, { -2254, 10, -3 }, { -24649, 10, -4 }, { -34948, 10, -4 }, { -13019, 10, -4 }, { -401, 10, -3 }, { 10428, 10, -4 }, { -5045, 10, -4 }, { 10874, 10, -4 }, { 26649, 10, -4 }, { 34233, 10, -4 }, { 49695, 10, -4 }, { 6332, 10, -3 }, { 47428, 10, -4 }, { 56419, 10, -4 }, { 89541, 10, -4 } }, y { { 13595, 10, -4 }, { -1977, 10, -4 }, { -8277, 10, -4 }, { -1446, 10, -4 }, { 13333, 10, -4 }, { 349, 10, -4 }, { 20538, 10, -4 }, { 13311, 10, -4 }, { -22043, 10, -4 }, { -10618, 10, -4 }, { -6273, 10, -4 }, { 22288, 10, -4 }, { -284, 10, -4 }, { -628, 10, -3 }, { -20586, 10, -4 }, { 152, 10, -4 }, { -4843, 10, -4 }, { 2675, 10, -4 }, { -1363, 10, -4 }, { -15465, 10, -4 }, { 7688, 10, -4 }, { 5524, 10, -4 }, { -6423, 10, -4 }, { -2504, 10, -4 }, { 14764, 10, -4 }, { 17733, 10, -4 }, { 30493, 10, -4 }, { 22063, 10, -4 }, { -20955, 10, -4 }, { -28651, 10, -4 }, { -27301, 10, -4 }, { -161, 10, -2 }, { -1652, 10, -3 }, { -1192, 10, -4 }, { -16385, 10, -4 }, { 16871, 10, -4 }, { 28562, 10, -4 }, { 28974, 10, -4 }, { 9743, 10, -4 }, { -21352, 10, -4 }, { -25069, 10, -4 }, { -27086, 10, -4 }, { 10467, 10, -4 }, { -14955, 10, -4 }, { 12881, 10, -4 }, { -16851, 10, -4 }, { -18275, 10, -4 }, { -22676, 10, -4 }, { 17555, 10, -4 }, { 12649, 10, -4 } }, z { { 12054, 10, -4 }, { -4568, 10, -4 }, { 4507, 10, -4 }, { 3408, 10, -4 }, { 6831, 10, -4 }, { -1948, 10, -4 }, { -2729, 10, -4 }, { -5417, 10, -4 }, { -2429, 10, -4 }, { 19431, 10, -4 }, { -3826, 10, -4 }, { -12235, 10, -4 }, { -147, 10, -3 }, { -3137, 10, -4 }, { -7984, 10, -4 }, { -634, 10, -4 }, { -1952, 10, -4 }, { 895, 10, -4 }, { -146, 10, -4 }, { -4657, 10, -4 }, { 3194, 10, -4 }, { 2811, 10, -4 }, { 9976, 10, -4 }, { -6813, 10, -4 }, { 17174, 10, -4 }, { 6145, 10, -4 }, { 1396, 10, -4 }, { -12324, 10, -4 }, { -13295, 10, -4 }, { -389, 10, -4 }, { 1166, 10, -4 }, { 24443, 10, -4 }, { 20641, 10, -4 }, { 24811, 10, -4 }, { -7711, 10, -4 }, { -18325, 10, -4 }, { -4909, 10, -4 }, { -19257, 10, -4 }, { 2737, 10, -4 }, { -1793, 10, -3 }, { -8843, 10, -4 }, { -1141, 10, -4 }, { 2847, 10, -4 }, { -5452, 10, -4 }, { 4348, 10, -4 }, { -1507, 10, -3 }, { -399, 10, -3 }, { 1611, 10, -4 }, { 6714, 10, -4 }, { 12192, 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 "0006C97B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 575067, 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 { 35578, 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 18408041805625286114", "10299344 5 16732984224285194944", "10369192 42 18060137639210216085", "10411042 1 18048599511473347115", "11315181 36 17095245847605501795", "12091667 2 18408603677763617935", "125118 31 18411139152200261896", "12596602 18 18040148496869854504", "13073987 5 18114458964363083922", "13288520 33 9007054669689907263", "13403585 85 18334012783218296421", "13964095 4 11743843559821938232", "14251764 18 18040433296172194750", "14844126 61 17749682899905943227", "14849402 71 17459482207248936444", "14933364 13 18411700980791990436", "15183329 4 13470689230801634980", "15461852 350 17775278387853930597", "15716309 27 14634868652203132808", "17093844 174 18408884044997196273", "17780758 139 17167867474271468913", "17844677 252 18409174306949753124", "18006028 8 11818994084749097254", "18927931 339 18114188544991103599", "19377110 9 16805597049893460672", "19489759 90 17676488350050115833", "20281389 69 18412260649712254984", "21033648 29 18271794744348871608", "23402539 116 18040154028946032335", "4073 2 18187372038472027666", "5104073 3 18115306661609922522", "5758199 1 17676206879764044210", "59682541 35 18410014372772968563", "636775 72 18271244916265221489", "9953998 17 18333733511897444761" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44101, 10, -2 }, { 2291, 10, -2 }, { 198, 10, -2 }, { 103, 10, -2 }, { 3906, 10, -2 }, { 1, 10, -1 }, { 29, 10, -2 }, { 541, 10, -2 }, { 51, 10, -1 }, { -255, 10, -2 }, { -38, 10, -2 }, { -65, 10, -2 }, { -2, 10, -2 }, { 155, 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 { 887156, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2587, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 14, 10, 22, 8, 17, 16, 19, 5, 18, 2, 13, 11, 3, 4, 7, 21, 15, 20, 9, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.65", "11 -0.15", "12 0.14", "13 -0.15", "14 -0.14", "15 0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.57", "20 0.14", "21 -0.14", "22 0.71", "3 0.14", "35 0.15", "39 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "50 0.5", "6 -0.14", "7 0.14", "8 -0.28" } }, { 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 { "7", "1 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "1 20 hydrophobe", "3 1 2 22 anion", "3 3 9 10 hydrophobe", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }