PC-Compounds ::= { { id { id cid 51882037 }, 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 6, bottom 11, below 23, parity clockwise, 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 { { 28127, 10, -4 }, { -25482, 10, -4 }, { 3171, 10, -4 }, { 19412, 10, -4 }, { -27662, 10, -4 }, { -42501, 10, -4 }, { -29556, 10, -4 }, { -11863, 10, -4 }, { -47434, 10, -4 }, { -44286, 10, -4 }, { -18521, 10, -4 }, { -8036, 10, -4 }, { -1115, 10, -3 }, { 16641, 10, -4 }, { 3262, 10, -3 }, { 38223, 10, -4 }, { 29472, 10, -4 }, { 31452, 10, -4 }, { 19403, 10, -4 }, { 23363, 10, -4 }, { 11314, 10, -4 }, { 13294, 10, -4 }, { -26156, 10, -4 }, { -44182, 10, -4 }, { -48571, 10, -4 }, { -28851, 10, -4 }, { -23304, 10, -4 }, { -4754, 10, -4 }, { -42704, 10, -4 }, { -58235, 10, -4 }, { -50562, 10, -4 }, { -46879, 10, -4 }, { -19525, 10, -4 }, { -21018, 10, -4 }, { -7969, 10, -4 }, { -16227, 10, -4 }, { -5903, 10, -4 }, { -11636, 10, -4 }, { -1602, 10, -4 }, { -19083, 10, -4 }, { 1042, 10, -4 }, { 11715, 10, -4 }, { 39507, 10, -4 }, { 31562, 10, -4 }, { 48238, 10, -4 }, { 39614, 10, -4 }, { 3925, 10, -3 }, { 17795, 10, -4 }, { 24898, 10, -4 }, { 3468, 10, -4 }, { 6988, 10, -4 } }, y { { -36659, 10, -4 }, { -5707, 10, -4 }, { -28993, 10, -4 }, { -14909, 10, -4 }, { -2779, 10, -4 }, { 612, 10, -4 }, { 5238, 10, -4 }, { -10069, 10, -4 }, { 11905, 10, -4 }, { 8818, 10, -4 }, { 8055, 10, -4 }, { -21342, 10, -4 }, { -1448, 10, -3 }, { -26265, 10, -4 }, { -9961, 10, -4 }, { -43, 10, -3 }, { 11656, 10, -4 }, { 23208, 10, -4 }, { 11276, 10, -4 }, { 3438, 10, -3 }, { 22446, 10, -4 }, { 33999, 10, -4 }, { -11865, 10, -4 }, { 3285, 10, -4 }, { -8337, 10, -4 }, { 2535, 10, -4 }, { 14128, 10, -4 }, { -1855, 10, -4 }, { 21361, 10, -4 }, { 1324, 10, -3 }, { 464, 10, -4 }, { 1745, 10, -3 }, { 17646, 10, -4 }, { 9758, 10, -4 }, { 5198, 10, -4 }, { -28619, 10, -4 }, { -17899, 10, -4 }, { -606, 10, -3 }, { -19286, 10, -4 }, { -21618, 10, -4 }, { -37326, 10, -4 }, { -9131, 10, -4 }, { -18308, 10, -4 }, { -4766, 10, -4 }, { 2856, 10, -4 }, { -5655, 10, -4 }, { 23618, 10, -4 }, { 2365, 10, -4 }, { 43372, 10, -4 }, { 22142, 10, -4 }, { 42692, 10, -4 } }, z { { 5459, 10, -4 }, { 2812, 10, -4 }, { 914, 10, -4 }, { -8489, 10, -4 }, { -11484, 10, -4 }, { -13869, 10, -4 }, { 11692, 10, -4 }, { 5763, 10, -4 }, { -487, 10, -3 }, { 9713, 10, -4 }, { -17418, 10, -4 }, { -3856, 10, -4 }, { 20377, 10, -4 }, { -1081, 10, -4 }, { -11919, 10, -4 }, { -1389, 10, -4 }, { 859, 10, -4 }, { -6704, 10, -4 }, { 10504, 10, -4 }, { -4623, 10, -4 }, { 12585, 10, -4 }, { 5023, 10, -4 }, { -17426, 10, -4 }, { -2437, 10, -3 }, { -11938, 10, -4 }, { 22258, 10, -4 }, { 10219, 10, -4 }, { 448, 10, -3 }, { -7761, 10, -4 }, { -6147, 10, -4 }, { 13077, 10, -4 }, { 1595, 10, -3 }, { -12249, 10, -4 }, { -27952, 10, -4 }, { -171, 10, -2 }, { -4598, 10, -4 }, { -14009, 10, -4 }, { 27353, 10, -4 }, { 22751, 10, -4 }, { 22882, 10, -4 }, { 632, 10, -3 }, { -11629, 10, -4 }, { -1353, 10, -3 }, { -21515, 10, -4 }, { -4443, 10, -4 }, { 8157, 10, -4 }, { -14262, 10, -4 }, { 16512, 10, -4 }, { -10517, 10, -4 }, { 2009, 10, -3 }, { 6639, 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 "0317A83500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 37552, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "10165383 225 17974318652270644612", "11370993 70 18125152990205886824", "12173636 292 17980478180997699633", "12633257 1 18261662753452250304", "128993 33 17973163112836930536", "13134695 92 18191581952388123006", "13583140 156 18260554420094166987", "14251764 3 18040708169557337837", "14466204 15 18336534006836745162", "14866123 147 15524037812717628347", "151778 21 18262810686230507325", "15210252 30 18189067416845949548", "17093844 170 18412258420329316632", "18219364 16 18337965600386882786", "19930381 70 18411139173262985657", "20600515 1 14620497992468884395", "21041028 32 17977666403073590382", "21860390 5 18272655606261296470", "22749437 52 18126559252666387192", "22907989 373 17402611243231535517", "23419403 2 17971505985958387571", "238 59 18129094713589595924", "350125 39 18122634022020047674", "35225 105 17337881877118477556", "3524813 1 18187645769484910622", "474 4 18411979178545084949", "54672768 99 18335421313353444772", "574716 61 18059563681756501975", "7471813 234 18051683348502711090" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44166, 10, -2 }, { 804, 10, -2 }, { 431, 10, -2 }, { 152, 10, -2 }, { 687, 10, -2 }, { 12, 10, -2 }, { 12, 10, -2 }, { -19, 10, -1 }, { -148, 10, -2 }, { -543, 10, -2 }, { 53, 10, -2 }, { 88, 10, -2 }, { -3, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 880854, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, 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 { 2, 97, 41, 106, 125, 49, 91, 6, 107, 47, 1, 87, 13, 27, 94, 48, 40, 99, 46, 55, 128, 68, 95, 23, 21, 96, 130, 75, 126, 45, 119, 59, 78, 127, 122, 38, 10, 32, 42, 51, 83, 65, 64, 36, 70, 117, 9, 20, 104, 28, 108, 133, 115, 132, 89, 88, 29, 124, 4, 111, 93, 90, 43, 105, 82, 31, 33, 110, 121, 3, 116, 37, 56, 53, 14, 114, 98, 12, 84, 52, 34, 69, 74, 71, 61, 109, 17, 63, 103, 39, 8, 73, 77, 100, 118, 120, 81, 5, 7, 101, 11, 92, 22, 79, 86, 54, 26, 85, 35, 44, 50, 19, 57, 113, 67, 30, 76, 58, 80, 60, 24, 129, 16, 102, 131, 15, 72, 62, 112, 18, 123, 25, 66 } } } } }, 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 "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 } } }