PC-Compounds ::= { { id { id cid 54642462 }, 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 }, element { f, o, o, o, o, n, n, 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, 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, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 26, 12, 14, 17, 49, 19, 30, 34, 11, 19, 46, 9, 18, 20, 19, 22, 51, 10, 21, 13, 14, 35, 15, 16, 36, 15, 37, 38, 17, 39, 40, 41, 18, 42, 43, 44, 45, 47, 48, 21, 50, 23, 24, 25, 26, 27, 28, 52, 29, 53, 31, 32, 54, 30, 55, 30, 56, 33, 57, 33, 58, 59, 60, 61, 62 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 14, bottom 13, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 16, bottom 15, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 17, bottom 11, below 39, parity counterclockwise, 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, 62 }, conformers { { x { { -74812, 10, -4 }, { 61, 10, -3 }, { -2486, 10, -4 }, { 504, 10, -2 }, { 97241, 10, -4 }, { 29729, 10, -4 }, { -39301, 10, -4 }, { 47056, 10, -4 }, { -38524, 10, -4 }, { -5027, 10, -3 }, { 22879, 10, -4 }, { -5242, 10, -4 }, { 17301, 10, -4 }, { 1187, 10, -3 }, { 5043, 10, -4 }, { -16939, 10, -4 }, { 7527, 10, -4 }, { -27508, 10, -4 }, { 43233, 10, -4 }, { -51533, 10, -4 }, { -58351, 10, -4 }, { 5981, 10, -3 }, { -71821, 10, -4 }, { 61821, 10, -4 }, { 70379, 10, -4 }, { -79719, 10, -4 }, { -77078, 10, -4 }, { 74399, 10, -4 }, { 82957, 10, -4 }, { 84968, 10, -4 }, { -92875, 10, -4 }, { -90234, 10, -4 }, { -98133, 10, -4 }, { 107603, 10, -4 }, { 30378, 10, -4 }, { -912, 10, -3 }, { 14467, 10, -4 }, { 24917, 10, -4 }, { 15703, 10, -4 }, { 8227, 10, -4 }, { 64, 10, -3 }, { -13377, 10, -4 }, { -21481, 10, -4 }, { 15984, 10, -4 }, { 3382, 10, -4 }, { 24287, 10, -4 }, { -23768, 10, -4 }, { -31589, 10, -4 }, { -5037, 10, -4 }, { -54093, 10, -4 }, { 39863, 10, -4 }, { 5367, 10, -3 }, { 69594, 10, -4 }, { -71165, 10, -4 }, { 75906, 10, -4 }, { 90731, 10, -4 }, { -99022, 10, -4 }, { -94323, 10, -4 }, { -108374, 10, -4 }, { 116661, 10, -4 }, { 105332, 10, -4 }, { 109829, 10, -4 } }, y { { -23061, 10, -4 }, { 17852, 10, -4 }, { 42951, 10, -4 }, { 17324, 10, -4 }, { -2742, 10, -3 }, { 11258, 10, -4 }, { 2931, 10, -4 }, { -3648, 10, -4 }, { -9037, 10, -4 }, { -15032, 10, -4 }, { 23571, 10, -4 }, { 17808, 10, -4 }, { 22751, 10, -4 }, { 26561, 10, -4 }, { 13691, 10, -4 }, { 8048, 10, -4 }, { 41218, 10, -4 }, { 12319, 10, -4 }, { 9045, 10, -4 }, { 4929, 10, -4 }, { -6611, 10, -4 }, { -9692, 10, -4 }, { -9499, 10, -4 }, { -22551, 10, -4 }, { -2788, 10, -4 }, { -17739, 10, -4 }, { -4051, 10, -4 }, { -28509, 10, -4 }, { -8745, 10, -4 }, { -21605, 10, -4 }, { -20533, 10, -4 }, { -6845, 10, -4 }, { -15086, 10, -4 }, { -19805, 10, -4 }, { 3157, 10, -3 }, { 27798, 10, -4 }, { 32794, 10, -4 }, { 19117, 10, -4 }, { 2439, 10, -3 }, { 3337, 10, -4 }, { 14075, 10, -4 }, { -1998, 10, -4 }, { 7332, 10, -4 }, { 47744, 10, -4 }, { 4433, 10, -3 }, { 3653, 10, -4 }, { 12246, 10, -4 }, { 22227, 10, -4 }, { 52333, 10, -4 }, { 14011, 10, -4 }, { -9287, 10, -4 }, { -28038, 10, -4 }, { 718, 10, -3 }, { 2316, 10, -4 }, { -38528, 10, -4 }, { -2835, 10, -4 }, { -26953, 10, -4 }, { -2628, 10, -4 }, { -17267, 10, -4 }, { -25954, 10, -4 }, { -17712, 10, -4 }, { -10696, 10, -4 } }, z { { -17067, 10, -4 }, { -6777, 10, -4 }, { -18185, 10, -4 }, { 6887, 10, -4 }, { 543, 10, -4 }, { -149, 10, -3 }, { -4188, 10, -4 }, { -3116, 10, -4 }, { -10229, 10, -4 }, { -8631, 10, -4 }, { 1929, 10, -4 }, { 6261, 10, -4 }, { 16155, 10, -4 }, { -8387, 10, -4 }, { 16778, 10, -4 }, { 6, 10, -1 }, { -834, 10, -3 }, { -4175, 10, -4 }, { 1312, 10, -4 }, { 1432, 10, -4 }, { -1509, 10, -4 }, { -2179, 10, -4 }, { 2238, 10, -4 }, { -7195, 10, -4 }, { 3755, 10, -4 }, { -5777, 10, -4 }, { 13954, 10, -4 }, { -6276, 10, -4 }, { 4674, 10, -4 }, { -341, 10, -4 }, { -2077, 10, -4 }, { 17654, 10, -4 }, { 9639, 10, -4 }, { 673, 10, -3 }, { 1587, 10, -4 }, { 856, 10, -3 }, { 19537, 10, -4 }, { 23155, 10, -4 }, { -18443, 10, -4 }, { 15025, 10, -4 }, { 26806, 10, -4 }, { 3375, 10, -4 }, { 1596, 10, -3 }, { -10742, 10, -4 }, { 1284, 10, -4 }, { -545, 10, -3 }, { -14469, 10, -4 }, { -1902, 10, -4 }, { -18072, 10, -4 }, { 6713, 10, -4 }, { -7572, 10, -4 }, { -11845, 10, -4 }, { 7859, 10, -4 }, { 20488, 10, -4 }, { -10202, 10, -4 }, { 9398, 10, -4 }, { -8318, 10, -4 }, { 2679, 10, -3 }, { 12522, 10, -4 }, { 6581, 10, -4 }, { 17238, 10, -4 }, { 1069, 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 "0341C71E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 8597, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55881, 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 { "10411042 1 18408041801610861692", "10625338 86 12895076188999750011", "10930396 42 14620793791456731219", "11135609 201 10591766454375659793", "11409948 8 18200861939245466018", "11411753 29 18260541234465720069", "11421887 45 8574131806135439982", "11456790 92 17703799149980775003", "11607047 74 18043255845975575460", "11672396 167 18340764953751774839", "11761917 87 18261125101494532603", "12047536 79 14332304964967363885", "12144603 126 17846220020370922912", "12522641 68 10809353230366896584", "12539745 222 18130227060222102289", "13150687 139 11386363717014107120", "13248334 5 18050004686231741444", "13383665 225 14707471557513183167", "14359421 15 17822006480514391770", "14565420 104 10952058844324524612", "15152005 77 18202279165286460671", "15198563 99 16660917799030259853", "15219723 13 18408328805592526483", "15419008 145 17775011159495042857", "15538507 64 17702681935295098937", "15685185 35 9583514313986928385", "16067689 68 17988371373394656913", "1754911 235 11746937590017179363", "19301679 30 17417545613619904052", "19841028 212 18342457062842908834", "20105231 36 18040722498254520811", "2026 5 18337107873933011674", "20771845 65 18341896316161049592", "21130935 74 18127128804891637627", "21344244 181 18187366557919288858", "21792965 96 17676487182711361389", "22899556 105 17969218946091454722", "23523788 1 17560247925296478100", "23569917 315 18126287430059459214", "23569943 247 18341895186895497363", "24771293 8 10735871768543164433", "25242607 90 18342166778772040914", "255183 451 18260830422918669316", "2851757 41 18341616971909883454", "306946 40 13254804495861616675", "3918712 181 9583520901680959063", "3986486 107 14996281401334607798", "406291 66 18411981355771977987", "439807 62 18413109476567114358", "44389302 135 17846780681191665614", "5372103 7 9439404631262431206", "54039377 194 18408887330019488588", "54728670 133 16343143494249044705", "5719381 82 18335138678898938666", "57527295 17 17241319149705621680", "6691757 9 15267046039532159661", "9980921 7 10663813062762678643" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64405, 10, -2 }, { 3773, 10, -2 }, { 404, 10, -2 }, { 13, 10, -1 }, { 12, 10, -2 }, { 304, 10, -2 }, { -15, 10, -2 }, { -4847, 10, -2 }, { -621, 10, -2 }, { -451, 10, -2 }, { 153, 10, -2 }, { 164, 10, -2 }, { 42, 10, -2 }, { -11, 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 { 137281, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3576, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 32, 55, 88, 78, 79, 20, 44, 31, 75, 33, 71, 38, 51, 35, 21, 15, 25, 45, 5, 28, 68, 83, 23, 80, 76, 52, 13, 74, 46, 67, 19, 30, 73, 82, 41, 66, 62, 9, 11, 69, 59, 22, 85, 14, 40, 39, 36, 17, 58, 34, 81, 4, 49, 53, 42, 50, 77, 54, 27, 61, 86, 18, 3, 24, 72, 87, 57, 12, 16, 47, 43, 56, 63, 65, 48, 6, 60, 64, 26, 10, 2, 37, 29, 8, 84, 70, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.19", "10 -0.23", "11 0.3", "12 0.28", "14 0.28", "17 0.28", "18 0.26", "19 0.69", "2 -0.56", "20 -0.3", "21 0.17", "22 0.12", "23 0.05", "24 -0.15", "25 -0.15", "26 0.19", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.08", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.28", "4 -0.57", "46 0.37", "49 0.4", "5 -0.36", "50 0.15", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "7 0.31", "8 -0.55", "9 -0.42" } }, { 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 { 112, 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 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "5 7 9 10 20 21 rings", "6 2 11 12 13 14 15 rings", "6 22 24 25 28 29 30 rings", "6 23 26 27 31 32 33 rings" } } }, count { heavy-atom 34, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }