PC-Compounds ::= { { id { id cid 52914811 }, 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, 63, 64, 65, 66, 67, 68, 69 }, element { o, o, o, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 27, 28, 29, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 36, 37, 37, 38, 38, 39, 39, 40, 41, 41, 41 }, aid2 { 11, 13, 30, 8, 9, 11, 11, 12, 13, 30, 31, 58, 33, 36, 10, 16, 14, 42, 43, 13, 17, 15, 44, 45, 22, 23, 20, 21, 18, 46, 19, 47, 19, 48, 49, 25, 50, 26, 51, 28, 52, 29, 53, 25, 26, 30, 54, 55, 28, 29, 34, 56, 57, 32, 35, 33, 37, 38, 59, 60, 61, 36, 62, 41, 39, 63, 40, 64, 40, 65, 66, 67, 68, 69 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -25691, 10, -4 }, { -33749, 10, -4 }, { 28706, 10, -4 }, { -44436, 10, -4 }, { -29266, 10, -4 }, { 41034, 10, -4 }, { 78298, 10, -4 }, { -52543, 10, -4 }, { -48532, 10, -4 }, { -48916, 10, -4 }, { -32649, 10, -4 }, { -16892, 10, -4 }, { -36723, 10, -4 }, { -45482, 10, -4 }, { -4761, 10, -4 }, { -64286, 10, -4 }, { -56767, 10, -4 }, { -72112, 10, -4 }, { -68354, 10, -4 }, { 4955, 10, -4 }, { -3209, 10, -4 }, { -55798, 10, -4 }, { -32331, 10, -4 }, { 17776, 10, -4 }, { 16221, 10, -4 }, { 8059, 10, -4 }, { -39811, 10, -4 }, { -52962, 10, -4 }, { -29496, 10, -4 }, { 2953, 10, -3 }, { 53748, 10, -4 }, { 65528, 10, -4 }, { 77751, 10, -4 }, { -36784, 10, -4 }, { 5428, 10, -3 }, { 667, 10, -2 }, { 65328, 10, -4 }, { 8945, 10, -3 }, { 7718, 10, -3 }, { 89254, 10, -4 }, { 67753, 10, -4 }, { -591, 10, -2 }, { -43201, 10, -4 }, { -16521, 10, -4 }, { -16802, 10, -4 }, { -68137, 10, -4 }, { -5401, 10, -3 }, { -81204, 10, -4 }, { -74435, 10, -4 }, { 3845, 10, -4 }, { -10602, 10, -4 }, { -66072, 10, -4 }, { -24142, 10, -4 }, { 23366, 10, -4 }, { 9111, 10, -4 }, { -61079, 10, -4 }, { -1921, 10, -3 }, { 40765, 10, -4 }, { -43819, 10, -4 }, { -26742, 10, -4 }, { -37416, 10, -4 }, { 45453, 10, -4 }, { 56191, 10, -4 }, { 99039, 10, -4 }, { 76997, 10, -4 }, { 9855, 10, -3 }, { 63761, 10, -4 }, { 78184, 10, -4 }, { 62188, 10, -4 } }, y { { 8807, 10, -4 }, { 36461, 10, -4 }, { -7004, 10, -4 }, { 4913, 10, -4 }, { 22551, 10, -4 }, { 2131, 10, -4 }, { -16548, 10, -4 }, { 8442, 10, -4 }, { -6336, 10, -4 }, { 19191, 10, -4 }, { 1185, 10, -3 }, { 29748, 10, -4 }, { 26883, 10, -4 }, { -19557, 10, -4 }, { 2208, 10, -3 }, { 1398, 10, -4 }, { 22851, 10, -4 }, { 5025, 10, -4 }, { 15752, 10, -4 }, { 18426, 10, -4 }, { 18608, 10, -4 }, { -28563, 10, -4 }, { -22849, 10, -4 }, { 7831, 10, -4 }, { 11302, 10, -4 }, { 11483, 10, -4 }, { -44149, 10, -4 }, { -40858, 10, -4 }, { -35144, 10, -4 }, { 41, 10, -3 }, { -3915, 10, -4 }, { 2387, 10, -4 }, { -438, 10, -3 }, { -57301, 10, -4 }, { -16453, 10, -4 }, { -22286, 10, -4 }, { 15079, 10, -4 }, { 1886, 10, -4 }, { 21113, 10, -4 }, { 14504, 10, -4 }, { -35769, 10, -4 }, { -5249, 10, -4 }, { -6007, 10, -4 }, { 31625, 10, -4 }, { 39591, 10, -4 }, { -672, 10, -3 }, { 31211, 10, -4 }, { -484, 10, -4 }, { 18602, 10, -4 }, { 20996, 10, -4 }, { 21434, 10, -4 }, { -26319, 10, -4 }, { -16017, 10, -4 }, { 8379, 10, -4 }, { 8937, 10, -4 }, { -47809, 10, -4 }, { -37592, 10, -4 }, { 9802, 10, -4 }, { -65006, 10, -4 }, { -60765, 10, -4 }, { -56446, 10, -4 }, { -21919, 10, -4 }, { 2071, 10, -3 }, { -3081, 10, -4 }, { 30931, 10, -4 }, { 1914, 10, -3 }, { -35528, 10, -4 }, { -39056, 10, -4 }, { -43158, 10, -4 } }, z { { 23892, 10, -4 }, { -12594, 10, -4 }, { -18339, 10, -4 }, { 10884, 10, -4 }, { 5564, 10, -4 }, { -586, 10, -4 }, { -5611, 10, -4 }, { -302, 10, -4 }, { 19292, 10, -4 }, { -8429, 10, -4 }, { 14135, 10, -4 }, { 8474, 10, -4 }, { -549, 10, -3 }, { 12865, 10, -4 }, { 4064, 10, -4 }, { -351, 10, -3 }, { -19477, 10, -4 }, { -14504, 10, -4 }, { -22488, 10, -4 }, { 13383, 10, -4 }, { -9357, 10, -4 }, { 10208, 10, -4 }, { 9579, 10, -4 }, { -4139, 10, -4 }, { 9281, 10, -4 }, { -13458, 10, -4 }, { 977, 10, -4 }, { 4264, 10, -4 }, { 3636, 10, -4 }, { -8413, 10, -4 }, { -2149, 10, -4 }, { 2083, 10, -4 }, { 13, 10, -3 }, { -5372, 10, -4 }, { -8068, 10, -4 }, { -9554, 10, -4 }, { 811, 10, -3 }, { 4335, 10, -4 }, { 12219, 10, -4 }, { 10327, 10, -4 }, { -15863, 10, -4 }, { 22014, 10, -4 }, { 28877, 10, -4 }, { 19279, 10, -4 }, { 365, 10, -3 }, { 2487, 10, -4 }, { -25853, 10, -4 }, { -16737, 10, -4 }, { -31019, 10, -4 }, { 23884, 10, -4 }, { -16791, 10, -4 }, { 1293, 10, -3 }, { 1163, 10, -3 }, { 16924, 10, -4 }, { -23972, 10, -4 }, { 2281, 10, -4 }, { 1121, 10, -4 }, { 6035, 10, -4 }, { -2038, 10, -4 }, { -2702, 10, -4 }, { -16265, 10, -4 }, { -11161, 10, -4 }, { 9719, 10, -4 }, { 2965, 10, -4 }, { 16851, 10, -4 }, { 13498, 10, -4 }, { -26054, 10, -4 }, { -16405, 10, -4 }, { -10011, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03276A7B00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1351468, 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 { 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 { "10391435 84 18410851084062889680", "11204353 107 18341890810170763518", "11456790 92 10447656756560764740", "12202916 173 18059855031158406119", "12643181 29 18408039620072345491", "12758862 11 18408880715986929641", "12977781 61 18127394873462325585", "13782708 43 18266186037478968112", "13811026 1 18411982468717172818", "13947935 32 18197490935068436712", "150020 25 18409726236645126116", "15064981 113 17752464487913864149", "15145343 55 18336253596458614474", "15183329 4 13912330079526909920", "15328684 2 14476965528265201774", "15448158 91 18119253011032664387", "19303781 99 17824266123091131915", "19611394 137 18343866641076547832", "21223535 225 16008739217297718717", "21792938 79 15840687726274768442", "25025965 108 17343766106910838887", "397830 11 18413110576632753496", "44426695 248 15984544545538486798", "44802255 64 16950553339211790477", "44880568 143 18115589236695386492", "4625314 4 18335422366469550276", "4874694 18 18337660954509834022", "5080951 261 18260837003477992841", "6009941 240 18408601465670753462", "9831232 110 18409454683464680838" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 80623, 10, -2 }, { 2695, 10, -2 }, { 545, 10, -2 }, { 177, 10, -2 }, { 5098, 10, -2 }, { 778, 10, -2 }, { 11, 10, -2 }, { 461, 10, -2 }, { 216, 10, -2 }, { -87, 10, -1 }, { 72, 10, -2 }, { -176, 10, -2 }, { -49, 10, -2 }, { 557, 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 { 1798108, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4255, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 107, 160, 8, 24, 32, 180, 40, 86, 125, 79, 175, 43, 93, 137, 61, 135, 113, 136, 106, 29, 144, 179, 165, 99, 71, 121, 168, 163, 70, 85, 105, 108, 143, 57, 77, 146, 96, 170, 103, 159, 58, 21, 75, 169, 104, 109, 48, 80, 31, 132, 34, 127, 119, 149, 176, 76, 181, 50, 56, 59, 114, 102, 115, 140, 3, 145, 126, 91, 116, 138, 97, 154, 147, 174, 52, 161, 152, 98, 148, 37, 66, 27, 155, 133, 73, 162, 60, 68, 45, 17, 6, 18, 158, 173, 122, 177, 166, 167, 23, 87, 26, 101, 150, 142, 164, 62, 67, 54, 84, 72, 120, 172, 130, 100, 151, 112, 39, 178, 117, 139, 156, 95, 74, 134, 88, 171, 89, 33, 49, 110, 51, 141, 47, 15, 69, 83, 94, 63, 22, 46, 44, 13, 2, 11, 157, 12, 78, 128, 35, 41, 64, 118, 42, 55, 129, 20, 38, 82, 81, 124, 30, 25, 28, 53, 153, 92, 14, 131, 36, 4, 123, 19, 1, 90, 65, 111, 16, 10, 7, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "58", "1 -0.57", "10 0.09", "11 0.69", "12 0.44", "13 0.54", "14 -0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.09", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.54", "31 0.12", "33 0.31", "34 0.14", "35 -0.15", "36 0.17", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.48", "40 -0.15", "41 0.14", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.42", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.37", "6 -0.55", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.62", "8 0.12", "9 0.44" } }, { 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 { 7, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "1 7 acceptor", "6 14 22 23 27 28 29 rings", "6 15 20 21 24 25 26 rings", "6 32 33 37 38 39 40 rings", "6 4 5 8 10 11 13 rings", "6 7 31 32 33 35 36 rings", "6 8 10 16 17 18 19 rings" } } }, count { heavy-atom 41, 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 11 } } }