PC-Compounds ::= { { id { id cid 51882039 }, 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 }, element { s, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 14, 5, 7, 8, 12, 14, 41, 14, 15, 42, 6, 11, 23, 9, 24, 25, 10, 26, 27, 12, 13, 28, 10, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 16, 43, 44, 17, 45, 46, 18, 19, 20, 47, 21, 48, 22, 49, 22, 50, 51 }, order { 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 11, bottom 6, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 13, bottom 12, below 28, 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 }, conformers { { x { { 17436, 10, -4 }, { -25407, 10, -4 }, { -158, 10, -3 }, { 12867, 10, -4 }, { -35623, 10, -4 }, { -39833, 10, -4 }, { -30399, 10, -4 }, { -20971, 10, -4 }, { -44757, 10, -4 }, { -34381, 10, -4 }, { -30657, 10, -4 }, { -9661, 10, -4 }, { -32926, 10, -4 }, { 9429, 10, -4 }, { 23909, 10, -4 }, { 36789, 10, -4 }, { 35491, 10, -4 }, { 31367, 10, -4 }, { 38418, 10, -4 }, { 3017, 10, -3 }, { 3722, 10, -3 }, { 33097, 10, -4 }, { -44809, 10, -4 }, { -47787, 10, -4 }, { -31352, 10, -4 }, { -22821, 10, -4 }, { -39259, 10, -4 }, { -16965, 10, -4 }, { -54194, 10, -4 }, { -46807, 10, -4 }, { -25504, 10, -4 }, { -38381, 10, -4 }, { -20959, 10, -4 }, { -29699, 10, -4 }, { -37728, 10, -4 }, { -13587, 10, -4 }, { -3148, 10, -4 }, { -41194, 10, -4 }, { -29624, 10, -4 }, { -36787, 10, -4 }, { -4229, 10, -4 }, { 707, 10, -3 }, { 20755, 10, -4 }, { 25579, 10, -4 }, { 39986, 10, -4 }, { 44863, 10, -4 }, { 29072, 10, -4 }, { 4162, 10, -3 }, { 26958, 10, -4 }, { 39493, 10, -4 }, { 32163, 10, -4 } }, y { { -4098, 10, -3 }, { 1679, 10, -4 }, { -24332, 10, -4 }, { -1538, 10, -3 }, { 3025, 10, -4 }, { 17781, 10, -4 }, { 687, 10, -3 }, { -12174, 10, -4 }, { 23694, 10, -4 }, { 21578, 10, -4 }, { -1977, 10, -4 }, { -1249, 10, -3 }, { -20663, 10, -4 }, { -26196, 10, -4 }, { -14852, 10, -4 }, { -969, 10, -3 }, { 4361, 10, -4 }, { 6468, 10, -4 }, { 15244, 10, -4 }, { 19458, 10, -4 }, { 28234, 10, -4 }, { 30341, 10, -4 }, { -24, 10, -2 }, { 18667, 10, -4 }, { 23716, 10, -4 }, { 6434, 10, -4 }, { 1531, 10, -4 }, { -16095, 10, -4 }, { 18907, 10, -4 }, { 34386, 10, -4 }, { 27672, 10, -4 }, { 25009, 10, -4 }, { 2427, 10, -4 }, { -12874, 10, -4 }, { 721, 10, -4 }, { -12696, 10, -4 }, { -371, 10, -3 }, { -20814, 10, -4 }, { -31123, 10, -4 }, { -18392, 10, -4 }, { -32236, 10, -4 }, { -7084, 10, -4 }, { -8167, 10, -4 }, { -24702, 10, -4 }, { -16338, 10, -4 }, { -9996, 10, -4 }, { -1918, 10, -4 }, { 13732, 10, -4 }, { 21098, 10, -4 }, { 36709, 10, -4 }, { 40456, 10, -4 } }, z { { -3024, 10, -4 }, { -27, 10, -4 }, { -1099, 10, -3 }, { 5187, 10, -4 }, { 10614, 10, -4 }, { 12156, 10, -4 }, { -12884, 10, -4 }, { -1836, 10, -4 }, { -989, 10, -4 }, { -11902, 10, -4 }, { 24254, 10, -4 }, { -12144, 10, -4 }, { -6145, 10, -4 }, { -2733, 10, -4 }, { 14593, 10, -4 }, { 8225, 10, -4 }, { 288, 10, -3 }, { -10277, 10, -4 }, { 11098, 10, -4 }, { -15218, 10, -4 }, { 6161, 10, -4 }, { -6998, 10, -4 }, { 8114, 10, -4 }, { 19658, 10, -4 }, { 15827, 10, -4 }, { -20764, 10, -4 }, { -16477, 10, -4 }, { 7569, 10, -4 }, { -3875, 10, -4 }, { 232, 10, -4 }, { -9779, 10, -4 }, { -21513, 10, -4 }, { 26832, 10, -4 }, { 24518, 10, -4 }, { 32181, 10, -4 }, { -22381, 10, -4 }, { -11439, 10, -4 }, { 988, 10, -4 }, { -6762, 10, -4 }, { -1612, 10, -3 }, { -16793, 10, -4 }, { 4924, 10, -4 }, { 22692, 10, -4 }, { 19052, 10, -4 }, { 102, 10, -4 }, { 15651, 10, -4 }, { -16797, 10, -4 }, { 21373, 10, -4 }, { -25462, 10, -4 }, { 12561, 10, -4 }, { -10843, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0317A83700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 383841, 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 { 30487, 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 { "10498660 4 18131351916509270777", "10670039 82 18266187321352839284", "10937287 8 18340483482183119284", "12173636 292 18196926897548993998", "12422481 6 18045471189989677336", "12633257 1 16515677853740631632", "12788726 201 17839165656435215294", "12978246 48 18191300683522369580", "13583140 156 17750513971307705219", "13965767 371 18262506023157550932", "14123250 116 17978791543061112156", "14251764 75 18341060691260100433", "14950920 106 17240759614081597048", "151778 21 18408895031196816468", "15342168 16 18201162036366850113", "1601671 61 18337386025300997054", "20567600 299 18267856199399047880", "21095088 737 18127392652668613269", "21475661 188 17897438390070407813", "21860390 5 18194398884008957566", "21864079 5 18412261761422858932", "22749437 52 18412818101406060388", "22907989 373 18059278972801416015", "235170 7 13470391288635416770", "23559900 14 18125998265771983407", "312425 83 13902193659780250099", "38570 142 17243313887869657372", "469060 322 17612602528019359515", "474 4 18198334062110738823", "49207404 50 18040444312246448440", "5048184 11 18337392763587843356", "5081480 168 17557162605052748646" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44166, 10, -2 }, { 975, 10, -2 }, { 441, 10, -2 }, { 169, 10, -2 }, { 258, 10, -2 }, { 184, 10, -2 }, { 49, 10, -2 }, { -756, 10, -2 }, { 162, 10, -2 }, { -281, 10, -2 }, { -98, 10, -2 }, { 69, 10, -2 }, { -25, 10, -2 }, { -53, 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 { 879966, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2628, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 98, 107, 17, 81, 95, 48, 94, 83, 51, 31, 63, 46, 82, 128, 101, 119, 8, 72, 121, 14, 32, 50, 12, 62, 106, 77, 109, 39, 127, 7, 64, 30, 102, 36, 116, 125, 111, 91, 11, 66, 27, 25, 38, 53, 6, 76, 41, 86, 47, 103, 118, 85, 114, 2, 67, 40, 24, 21, 124, 89, 112, 13, 43, 80, 92, 61, 55, 84, 58, 69, 34, 126, 115, 105, 44, 18, 59, 19, 3, 22, 79, 120, 60, 110, 56, 70, 117, 88, 75, 129, 122, 9, 42, 28, 45, 100, 74, 99, 71, 57, 23, 68, 37, 73, 16, 96, 49, 29, 4, 90, 108, 54, 15, 26, 5, 113, 35, 87, 97, 65, 78, 93, 20, 104, 52, 123, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.38", "12 0.3", "14 0.5", "15 0.3", "16 0.14", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.73", "4 -0.73", "41 0.37", "42 0.37", "47 0.15", "48 0.15", "49 0.15", "5 0.27", "50 0.15", "51 0.15", "7 0.27", "8 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 { 92, 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 { "6", "1 1 acceptor", "1 2 cation", "1 3 donor", "1 4 donor", "6 17 18 19 20 21 22 rings", "6 2 5 6 7 9 10 rings" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }