PC-Compounds ::= { { id { id cid 4530305 }, 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 }, element { s, o, o, 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, h, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 19, 25, 15, 23, 7, 8, 12, 31, 14, 15, 48, 17, 21, 23, 9, 32, 33, 10, 34, 35, 11, 36, 37, 11, 38, 39, 42, 43, 13, 40, 41, 14, 44, 45, 46, 47, 16, 18, 20, 18, 19, 49, 22, 22, 50, 26, 51, 52, 53, 24, 25, 27, 28, 54, 55, 56, 29, 57, 30, 58, 30, 59, 60 }, order { single, single, double, 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, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -40577, 10, -4 }, { 1509, 10, -3 }, { -48108, 10, -4 }, { 55227, 10, -4 }, { 2401, 10, -3 }, { -30522, 10, -4 }, { 58463, 10, -4 }, { 48508, 10, -4 }, { 67589, 10, -4 }, { 576, 10, -2 }, { 61495, 10, -4 }, { 47204, 10, -4 }, { 46001, 10, -4 }, { 37558, 10, -4 }, { 13517, 10, -4 }, { 487, 10, -4 }, { -21346, 10, -4 }, { -8703, 10, -4 }, { -24604, 10, -4 }, { -2806, 10, -4 }, { -30019, 10, -4 }, { -15309, 10, -4 }, { -39571, 10, -4 }, { -38577, 10, -4 }, { -39636, 10, -4 }, { -39859, 10, -4 }, { -37578, 10, -4 }, { -39589, 10, -4 }, { -37459, 10, -4 }, { -38487, 10, -4 }, { 642, 10, -2 }, { 48996, 10, -4 }, { 63461, 10, -4 }, { 38888, 10, -4 }, { 46962, 10, -4 }, { 69564, 10, -4 }, { 77268, 10, -4 }, { 52556, 10, -4 }, { 66673, 10, -4 }, { 52538, 10, -4 }, { 37488, 10, -4 }, { 52615, 10, -4 }, { 68622, 10, -4 }, { 55968, 10, -4 }, { 41171, 10, -4 }, { 41921, 10, -4 }, { 37301, 10, -4 }, { 22469, 10, -4 }, { -5327, 10, -4 }, { 3859, 10, -4 }, { -20146, 10, -4 }, { -32779, 10, -4 }, { -17772, 10, -4 }, { -37394, 10, -4 }, { -50084, 10, -4 }, { -39689, 10, -4 }, { -36895, 10, -4 }, { -4033, 10, -3 }, { -36636, 10, -4 }, { -38425, 10, -4 } }, y { { 3599, 10, -4 }, { 30969, 10, -4 }, { -4237, 10, -4 }, { -5971, 10, -4 }, { 22805, 10, -4 }, { 7883, 10, -4 }, { -1835, 10, -3 }, { -9258, 10, -4 }, { -27411, 10, -4 }, { -18285, 10, -4 }, { -3087, 10, -3 }, { 39, 10, -2 }, { 16888, 10, -4 }, { 27284, 10, -4 }, { 24964, 10, -4 }, { 19621, 10, -4 }, { 10828, 10, -4 }, { 16227, 10, -4 }, { 927, 10, -3 }, { 17875, 10, -4 }, { 16714, 10, -4 }, { 12787, 10, -4 }, { -29, 10, -2 }, { -14189, 10, -4 }, { -12551, 10, -4 }, { 2816, 10, -3 }, { -27064, 10, -4 }, { -2383, 10, -3 }, { -38235, 10, -4 }, { -36621, 10, -4 }, { -1425, 10, -4 }, { -23268, 10, -4 }, { -1512, 10, -3 }, { -14006, 10, -4 }, { -162, 10, -4 }, { -36618, 10, -4 }, { -22472, 10, -4 }, { -21089, 10, -4 }, { -12795, 10, -4 }, { 5584, 10, -4 }, { -703, 10, -4 }, { -37138, 10, -4 }, { -36755, 10, -4 }, { 21047, 10, -4 }, { 1546, 10, -3 }, { 29559, 10, -4 }, { 36573, 10, -4 }, { 1732, 10, -3 }, { 1711, 10, -3 }, { 20686, 10, -4 }, { 20671, 10, -4 }, { 10836, 10, -4 }, { 11717, 10, -4 }, { 34534, 10, -4 }, { 24504, 10, -4 }, { 34357, 10, -4 }, { -28522, 10, -4 }, { -22805, 10, -4 }, { -48189, 10, -4 }, { -45315, 10, -4 } }, z { { -17997, 10, -4 }, { 8908, 10, -4 }, { 21403, 10, -4 }, { -1123, 10, -4 }, { -10877, 10, -4 }, { 11998, 10, -4 }, { -9148, 10, -4 }, { 11999, 10, -4 }, { -101, 10, -3 }, { 20214, 10, -4 }, { 12534, 10, -4 }, { -9147, 10, -4 }, { -1281, 10, -4 }, { -8581, 10, -4 }, { -187, 10, -3 }, { -5509, 10, -4 }, { 1306, 10, -4 }, { 4442, 10, -4 }, { -12314, 10, -4 }, { -18872, 10, -4 }, { 23698, 10, -4 }, { -22267, 10, -4 }, { 12589, 10, -4 }, { 3083, 10, -4 }, { -10744, 10, -4 }, { 22439, 10, -4 }, { 8548, 10, -4 }, { -19048, 10, -4 }, { 207, 10, -4 }, { -13583, 10, -4 }, { 1074, 10, -4 }, { -11647, 10, -4 }, { -18339, 10, -4 }, { 978, 10, -3 }, { 17792, 10, -4 }, { -6613, 10, -4 }, { 509, 10, -4 }, { 2953, 10, -3 }, { 23036, 10, -4 }, { -18565, 10, -4 }, { -11231, 10, -4 }, { 11051, 10, -4 }, { 18419, 10, -4 }, { 616, 10, -4 }, { 8407, 10, -4 }, { -18366, 10, -4 }, { -2781, 10, -4 }, { -19268, 10, -4 }, { 14718, 10, -4 }, { -26968, 10, -4 }, { 26014, 10, -4 }, { 32547, 10, -4 }, { -32814, 10, -4 }, { 13883, 10, -4 }, { 21029, 10, -4 }, { 31458, 10, -4 }, { 19301, 10, -4 }, { -29851, 10, -4 }, { 4469, 10, -4 }, { -20091, 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 "0045208100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 934715, 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 { 45689, 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 { "10074138 170 17631181779153203865", "10305334 12 18200037209748345711", "10622 236 18340203110707457863", "10928967 22 18187929439606952330", "12107183 9 18267603320024944408", "12174731 88 18337673010193448930", "12422481 6 17632300017423179478", "13383661 66 17248377219734162531", "14848178 5 18338226167631387140", "14950920 106 18273215296476873136", "15163728 17 10665220424191987720", "15320291 9 18048312538300622954", "16728300 4 18263944232122934875", "16991981 162 12107778593117729207", "18393751 57 11240001200401753645", "19246450 95 17910409294041061497", "20691028 202 9078575718743571527", "20775530 9 17967813813211828008", "21458453 9 17987495118826157434", "21599406 157 16008468746423482374", "21792965 215 12246857022662122871", "249057 25 9222952500745815756", "25019877 29 13561962109237712485", "25222932 49 18268147733832303092", "2748736 6 10375571678684009802", "2838139 119 9223227447656670460", "44062 13 17969213461117251196", "484985 159 18338792308740507605", "6201460 15 18267862977079825510", "6636798 310 17987501762201898422", "9981440 41 16414643649092712445" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59455, 10, -2 }, { 1617, 10, -2 }, { 482, 10, -2 }, { 231, 10, -2 }, { 2758, 10, -2 }, { 247, 10, -2 }, { -53, 10, -2 }, { 1473, 10, -2 }, { -327, 10, -2 }, { -1, 10, -2 }, { -8, 10, -2 }, { -23, 10, -1 }, { -53, 10, -2 }, { -35, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1248179, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3347, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 82, 27, 56, 86, 78, 68, 36, 11, 83, 89, 18, 73, 37, 91, 33, 93, 3, 53, 6, 75, 87, 23, 95, 67, 43, 74, 85, 52, 13, 32, 72, 58, 14, 46, 65, 48, 19, 28, 21, 69, 39, 50, 20, 63, 42, 70, 79, 88, 80, 35, 4, 16, 26, 64, 31, 9, 17, 7, 77, 94, 90, 81, 15, 5, 49, 40, 45, 66, 38, 41, 60, 59, 92, 22, 24, 10, 71, 8, 30, 62, 55, 12, 57, 2, 29, 47, 84, 61, 25, 44, 54, 51, 76 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.2", "12 0.5", "14 0.3", "15 0.54", "16 0.09", "17 0.12", "18 -0.15", "19 0.1", "2 -0.57", "20 -0.15", "21 0.3", "22 -0.15", "23 0.54", "24 0.09", "25 0.1", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.45", "4 -0.96", "48 0.37", "49 0.15", "5 -0.73", "50 0.15", "53 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.48", "60 0.15", "7 0.5", "8 0.5" } }, { 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 { 86, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "6 16 17 18 19 20 22 rings", "6 24 25 27 28 29 30 rings", "6 4 7 8 9 10 11 rings", "7 1 6 17 19 23 24 25 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }