PC-Compounds ::= { { id { id cid 52326282 }, 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 }, element { o, o, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 10, 19, 27, 5, 7, 30, 10, 11, 13, 6, 9, 29, 8, 12, 10, 31, 32, 15, 18, 33, 34, 35, 16, 36, 37, 14, 38, 19, 39, 40, 17, 20, 17, 41, 21, 22, 42, 43, 44, 45, 23, 46, 47, 48, 24, 49, 25, 50, 26, 51, 28, 52, 28, 53, 27, 54, 55, 56 }, order { 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 9, below 29, parity clockwise, 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 }, conformers { { x { { 254, 10, -3 }, { 46306, 10, -4 }, { -21341, 10, -4 }, { 14938, 10, -4 }, { -33754, 10, -4 }, { -37101, 10, -4 }, { -9786, 10, -4 }, { -37964, 10, -4 }, { -45065, 10, -4 }, { 2959, 10, -4 }, { 15981, 10, -4 }, { -39315, 10, -4 }, { 27657, 10, -4 }, { -42393, 10, -4 }, { -41043, 10, -4 }, { 229, 10, -2 }, { -43258, 10, -4 }, { -35647, 10, -4 }, { 32798, 10, -4 }, { -44739, 10, -4 }, { 36753, 10, -4 }, { 15471, 10, -4 }, { 2659, 10, -3 }, { 43179, 10, -4 }, { 21895, 10, -4 }, { 36946, 10, -4 }, { 48746, 10, -4 }, { 35749, 10, -4 }, { -3276, 10, -3 }, { -20944, 10, -4 }, { -9852, 10, -4 }, { -9745, 10, -4 }, { -46616, 10, -4 }, { -54532, 10, -4 }, { -42941, 10, -4 }, { 21539, 10, -4 }, { 6252, 10, -4 }, { -38592, 10, -4 }, { 2629, 10, -3 }, { 34931, 10, -4 }, { -41751, 10, -4 }, { -45626, 10, -4 }, { -36692, 10, -4 }, { -25503, 10, -4 }, { -42993, 10, -4 }, { -35234, 10, -4 }, { -49531, 10, -4 }, { -51363, 10, -4 }, { 42686, 10, -4 }, { 4676, 10, -4 }, { 15945, 10, -4 }, { 53962, 10, -4 }, { 16111, 10, -4 }, { 35938, 10, -4 }, { 59165, 10, -4 }, { 40751, 10, -4 } }, y { { 29127, 10, -4 }, { 11514, 10, -4 }, { 20646, 10, -4 }, { 14935, 10, -4 }, { 15067, 10, -4 }, { 1864, 10, -4 }, { 14201, 10, -4 }, { -9904, 10, -4 }, { 2525, 10, -3 }, { 20191, 10, -4 }, { 4376, 10, -4 }, { 1587, 10, -4 }, { 20097, 10, -4 }, { -10454, 10, -4 }, { -21948, 10, -4 }, { -7822, 10, -4 }, { -22223, 10, -4 }, { -9855, 10, -4 }, { 12188, 10, -4 }, { -10758, 10, -4 }, { -9032, 10, -4 }, { -17945, 10, -4 }, { 518, 10, -3 }, { -20366, 10, -4 }, { -29278, 10, -4 }, { -14, 10, -3 }, { 3994, 10, -4 }, { -3049, 10, -3 }, { 13954, 10, -4 }, { 30635, 10, -4 }, { 15873, 10, -4 }, { 3484, 10, -4 }, { 28166, 10, -4 }, { 21174, 10, -4 }, { 34384, 10, -4 }, { 8463, 10, -4 }, { 1499, 10, -4 }, { 10687, 10, -4 }, { 30448, 10, -4 }, { 20418, 10, -4 }, { -31209, 10, -4 }, { -31673, 10, -4 }, { -19906, 10, -4 }, { -6491, 10, -4 }, { -3519, 10, -4 }, { -11956, 10, -4 }, { -1517, 10, -4 }, { -19019, 10, -4 }, { -1323, 10, -4 }, { -17128, 10, -4 }, { 4015, 10, -4 }, { -21318, 10, -4 }, { -37157, 10, -4 }, { -6232, 10, -4 }, { 2504, 10, -4 }, { -39313, 10, -4 } }, z { { 4478, 10, -4 }, { 8901, 10, -4 }, { -3599, 10, -4 }, { -9025, 10, -4 }, { -8772, 10, -4 }, { -2123, 10, -4 }, { -9737, 10, -4 }, { -9562, 10, -4 }, { -7167, 10, -4 }, { -4025, 10, -4 }, { -19072, 10, -4 }, { 11645, 10, -4 }, { -4116, 10, -4 }, { 17975, 10, -4 }, { -3233, 10, -4 }, { -13707, 10, -4 }, { 10535, 10, -4 }, { -24316, 10, -4 }, { 7566, 10, -4 }, { 32698, 10, -4 }, { -14796, 10, -4 }, { -7633, 10, -4 }, { 17643, 10, -4 }, { -9813, 10, -4 }, { -2649, 10, -4 }, { 25689, 10, -4 }, { 19952, 10, -4 }, { -3739, 10, -4 }, { -19616, 10, -4 }, { -5643, 10, -4 }, { -20564, 10, -4 }, { -7531, 10, -4 }, { 3282, 10, -4 }, { -109, 10, -2 }, { -12845, 10, -4 }, { -2761, 10, -3 }, { -23123, 10, -4 }, { 17553, 10, -4 }, { -768, 10, -4 }, { -123, 10, -2 }, { -8876, 10, -4 }, { 15352, 10, -4 }, { -28563, 10, -4 }, { -26685, 10, -4 }, { -29393, 10, -4 }, { 37991, 10, -4 }, { 36106, 10, -4 }, { 355, 10, -2 }, { -19637, 10, -4 }, { -6709, 10, -4 }, { 19098, 10, -4 }, { -10683, 10, -4 }, { 2087, 10, -4 }, { 34553, 10, -4 }, { 22382, 10, -4 }, { 143, 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 "031E6F8A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 631718, 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 { 35522, 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 { "10928967 22 18340786878636739663", "11135609 12 18188506699863681913", "11552529 35 16342842386902295039", "11796584 16 17749108850786161860", "12422481 6 18056733526216563386", "12633257 1 18199471154654739289", "13224815 77 18411698790126574023", "13583140 156 17560220514372471753", "14950920 106 17418099810308734955", "17809404 112 18340756079588906165", "19315092 285 16699729498992408887", "20681651 13 17561074809516758351", "21133410 58 17254264048688676327", "21315759 227 17822014250204733195", "23559900 14 18337391522426470380", "2838139 119 14548164545887709248", "3052486 1 17968097495511903458", "3383291 50 18335699422009101627", "392239 28 18059848446694232018", "4015057 19 18127951075964563709", "469060 322 17984678259617860597", "508706 21 18335416864004364935", "57724786 102 12030141016560796141", "6371380 46 17762618391501779797", "6823239 73 18337674118415654874" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55453, 10, -2 }, { 1196, 10, -2 }, { 333, 10, -2 }, { 25, 10, -1 }, { 385, 10, -2 }, { 41, 10, -2 }, { 158, 10, -2 }, { 342, 10, -2 }, { 403, 10, -2 }, { -15, 10, -2 }, { -61, 10, -2 }, { 64, 10, -2 }, { 6, 10, -1 }, { 242, 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 { 1177877, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3108, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 53, 39, 111, 18, 112, 82, 71, 114, 66, 129, 22, 113, 74, 42, 30, 107, 95, 35, 126, 34, 94, 91, 88, 29, 127, 20, 99, 23, 106, 81, 27, 50, 116, 24, 97, 108, 63, 96, 46, 124, 49, 98, 26, 40, 121, 78, 87, 44, 130, 47, 118, 61, 122, 28, 55, 38, 84, 67, 64, 13, 48, 58, 52, 120, 21, 128, 104, 54, 15, 75, 92, 117, 10, 68, 9, 83, 115, 123, 77, 73, 125, 17, 56, 5, 89, 90, 110, 79, 43, 11, 80, 45, 101, 16, 85, 59, 51, 60, 119, 93, 109, 105, 14, 4, 100, 57, 65, 69, 86, 37, 102, 19, 32, 7, 76, 41, 2, 31, 103, 8, 131, 33, 62, 36, 72, 6, 70, 3, 12, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 0.57", "11 0.44", "12 -0.15", "13 0.48", "14 -0.14", "15 -0.15", "16 -0.14", "17 -0.15", "18 0.14", "19 -0.04", "2 -0.28", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.01", "28 -0.15", "3 -0.9", "30 0.36", "38 0.15", "4 -0.66", "41 0.15", "42 0.15", "49 0.15", "5 0.41", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.14", "7 0.33", "8 -0.14" } }, { 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 { 9, 10, 0 } }, { 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 2 acceptor", "1 3 cation", "1 3 donor", "5 2 19 23 26 27 rings", "6 16 21 22 24 25 28 rings", "6 6 8 12 14 15 17 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }