PC-Compounds ::= { { id { id cid 53304409 }, 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 }, element { 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 28, 31, 30, 32, 12, 14, 41, 11, 15, 21, 24, 56, 7, 11, 12, 8, 33, 34, 9, 35, 36, 10, 37, 38, 11, 39, 40, 13, 15, 19, 16, 42, 43, 20, 17, 44, 45, 18, 46, 47, 21, 48, 49, 22, 50, 23, 51, 52, 53, 23, 54, 55, 25, 57, 58, 26, 27, 28, 59, 29, 60, 30, 30, 61, 62, 63, 64, 65, 66, 67 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 38042, 10, -4 }, { 57739, 10, -4 }, { -21441, 10, -4 }, { -45847, 10, -4 }, { 27865, 10, -4 }, { -27864, 10, -4 }, { -17601, 10, -4 }, { -14496, 10, -4 }, { -27372, 10, -4 }, { -3497, 10, -3 }, { -36332, 10, -4 }, { -29638, 10, -4 }, { -39433, 10, -4 }, { -24997, 10, -4 }, { -47418, 10, -4 }, { -14034, 10, -4 }, { -656, 10, -4 }, { 10249, 10, -4 }, { -41362, 10, -4 }, { -57156, 10, -4 }, { 23679, 10, -4 }, { -51173, 10, -4 }, { -59081, 10, -4 }, { 40778, 10, -4 }, { 45276, 10, -4 }, { 39559, 10, -4 }, { 55154, 10, -4 }, { 43719, 10, -4 }, { 59317, 10, -4 }, { 53599, 10, -4 }, { 28018, 10, -4 }, { 67878, 10, -4 }, { -21385, 10, -4 }, { -8194, 10, -4 }, { -8757, 10, -4 }, { -8218, 10, -4 }, { -25107, 10, -4 }, { -33629, 10, -4 }, { -29696, 10, -4 }, { -44914, 10, -4 }, { -1657, 10, -3 }, { -2653, 10, -3 }, { -34407, 10, -4 }, { -16999, 10, -4 }, { -12944, 10, -4 }, { 2317, 10, -4 }, { -179, 10, -3 }, { 11191, 10, -4 }, { 7426, 10, -4 }, { -35361, 10, -4 }, { -63485, 10, -4 }, { 22761, 10, -4 }, { 31097, 10, -4 }, { -52634, 10, -4 }, { -66763, 10, -4 }, { 2848, 10, -3 }, { 4028, 10, -3 }, { 48365, 10, -4 }, { 31928, 10, -4 }, { 59672, 10, -4 }, { 67023, 10, -4 }, { 24611, 10, -4 }, { 19273, 10, -4 }, { 32074, 10, -4 }, { 77242, 10, -4 }, { 64445, 10, -4 }, { 69948, 10, -4 } }, y { { -26798, 10, -4 }, { -26287, 10, -4 }, { 14409, 10, -4 }, { -195, 10, -2 }, { 26227, 10, -4 }, { -5641, 10, -4 }, { -2427, 10, -4 }, { -14245, 10, -4 }, { -21007, 10, -4 }, { -26563, 10, -4 }, { -16658, 10, -4 }, { 2876, 10, -4 }, { 19, 10, -3 }, { 2697, 10, -3 }, { -11269, 10, -4 }, { 37227, 10, -4 }, { 3278, 10, -3 }, { 43248, 10, -4 }, { 8595, 10, -4 }, { -1397, 10, -3 }, { 38602, 10, -4 }, { 5672, 10, -4 }, { -5633, 10, -4 }, { 21817, 10, -4 }, { 8997, 10, -4 }, { -3137, 10, -4 }, { 9256, 10, -4 }, { -15014, 10, -4 }, { -2621, 10, -4 }, { -14755, 10, -4 }, { -26185, 10, -4 }, { -25156, 10, -4 }, { 5858, 10, -4 }, { 802, 10, -4 }, { -10777, 10, -4 }, { -21524, 10, -4 }, { -29126, 10, -4 }, { -13765, 10, -4 }, { -35361, 10, -4 }, { -29868, 10, -4 }, { 14855, 10, -4 }, { 26038, 10, -4 }, { 3061, 10, -3 }, { 46855, 10, -4 }, { 38743, 10, -4 }, { 23237, 10, -4 }, { 31069, 10, -4 }, { 45298, 10, -4 }, { 52682, 10, -4 }, { 17511, 10, -4 }, { -22764, 10, -4 }, { 37114, 10, -4 }, { 46502, 10, -4 }, { 1218, 10, -3 }, { -8, 10, -1 }, { 2773, 10, -3 }, { 20192, 10, -4 }, { 29587, 10, -4 }, { -2709, 10, -4 }, { 18646, 10, -4 }, { -1659, 10, -4 }, { -36438, 10, -4 }, { -20473, 10, -4 }, { -22498, 10, -4 }, { -21311, 10, -4 }, { -19311, 10, -4 }, { -3527, 10, -3 } }, z { { 3872, 10, -4 }, { -15731, 10, -4 }, { -2017, 10, -4 }, { 177, 10, -3 }, { 3661, 10, -4 }, { 10071, 10, -4 }, { 20583, 10, -4 }, { 2976, 10, -3 }, { 34316, 10, -4 }, { 22293, 10, -4 }, { 1103, 10, -3 }, { -833, 10, -4 }, { -10472, 10, -4 }, { 3696, 10, -4 }, { -8757, 10, -4 }, { 985, 10, -4 }, { 6909, 10, -4 }, { 4528, 10, -4 }, { -21571, 10, -4 }, { -18333, 10, -4 }, { 10137, 10, -4 }, { -30999, 10, -4 }, { -29375, 10, -4 }, { 8745, 10, -4 }, { 2257, 10, -4 }, { 6083, 10, -4 }, { -7588, 10, -4 }, { 64, 10, -4 }, { -13605, 10, -4 }, { -978, 10, -3 }, { 14001, 10, -4 }, { -257, 10, -2 }, { 26694, 10, -4 }, { 1597, 10, -3 }, { 38427, 10, -4 }, { 2446, 10, -3 }, { 41317, 10, -4 }, { 39684, 10, -4 }, { 18403, 10, -4 }, { 25511, 10, -4 }, { -10938, 10, -4 }, { 14507, 10, -4 }, { -587, 10, -4 }, { 5313, 10, -4 }, { -9827, 10, -4 }, { 2429, 10, -4 }, { 17687, 10, -4 }, { -621, 10, -3 }, { 9353, 10, -4 }, { -23186, 10, -4 }, { -1728, 10, -3 }, { 20964, 10, -4 }, { 8458, 10, -4 }, { -39566, 10, -4 }, { -36679, 10, -4 }, { -641, 10, -3 }, { 19592, 10, -4 }, { 7142, 10, -4 }, { 13784, 10, -4 }, { -10677, 10, -4 }, { -21175, 10, -4 }, { 15784, 10, -4 }, { 10696, 10, -4 }, { 23484, 10, -4 }, { -21515, 10, -4 }, { -34304, 10, -4 }, { -29352, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D5C5900000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1057298, 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 { "10169797 241 18411990165925893216", "10319926 262 13325759338869901204", "10556698 54 17682074930308931285", "10928967 22 18059592299192426924", "11763715 3 16916795127217902568", "12124843 1 18261390031671806318", "12166972 35 17632853144301058718", "12202916 173 18120063308358754336", "13383661 66 16682862200665379431", "1361 87 18261401078169116618", "14114211 68 17241316968373054659", "14400156 350 17548131127140420961", "14950920 106 14979947060902801212", "15361156 5 18269289992763796980", "15721738 15 18115289090862278426", "16067689 391 17979938029280052454", "16628084 112 17901663761806312677", "19315092 285 16773225331290500657", "20775530 9 18337961082435046712", "23559900 14 17968373571466985133", "23572383 38 18189041161362728784", "4015057 19 18410568496478646385", "42767 24 18057895632898373222", "42767 28 17967535649433687834", "46194498 28 17606980648231954072", "508706 21 18259991452807375888", "613672 6 18337943593159548872" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63186, 10, -2 }, { 1682, 10, -2 }, { 486, 10, -2 }, { 312, 10, -2 }, { 1349, 10, -2 }, { 462, 10, -2 }, { -22, 10, -2 }, { -1089, 10, -2 }, { -1427, 10, -2 }, { 362, 10, -2 }, { 195, 10, -2 }, { -406, 10, -2 }, { -242, 10, -2 }, { 417, 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 { 1342163, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3518, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 49, 56, 12, 74, 186, 194, 176, 21, 146, 187, 7, 143, 152, 121, 124, 34, 165, 2, 37, 133, 47, 167, 103, 75, 111, 136, 184, 84, 71, 131, 26, 153, 191, 155, 90, 181, 116, 3, 193, 157, 120, 18, 119, 112, 50, 61, 123, 9, 166, 63, 69, 148, 93, 183, 1, 73, 117, 43, 87, 82, 174, 177, 195, 64, 180, 81, 31, 189, 46, 5, 190, 68, 83, 141, 86, 135, 76, 15, 30, 65, 23, 159, 126, 151, 95, 97, 188, 57, 125, 6, 175, 98, 66, 40, 161, 54, 109, 160, 67, 19, 45, 62, 16, 22, 8, 78, 140, 142, 17, 128, 33, 149, 173, 60, 163, 70, 77, 106, 53, 41, 115, 171, 94, 144, 13, 154, 114, 24, 179, 48, 104, 80, 59, 113, 134, 192, 58, 20, 91, 35, 96, 169, 147, 29, 42, 10, 52, 55, 158, 182, 129, 150, 102, 51, 108, 36, 101, 107, 27, 100, 130, 14, 132, 168, 89, 162, 44, 122, 137, 138, 88, 79, 32, 28, 105, 39, 38, 172, 170, 72, 92, 178, 110, 156, 25, 145, 118, 11, 139, 99, 85, 127, 164, 185 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.36", "10 0.14", "11 0.17", "12 0.1", "14 0.37", "15 0.31", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.27", "22 -0.15", "23 -0.15", "24 0.41", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.87", "30 0.08", "31 0.28", "32 0.28", "4 -0.62", "41 0.4", "5 -0.9", "50 0.15", "51 0.15", "54 0.15", "55 0.15", "56 0.36", "59 0.15", "6 -0.14", "60 0.15", "61 0.15", "7 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 { 118, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 5 donor", "6 13 15 19 20 22 23 rings", "6 25 26 27 28 29 30 rings", "6 4 6 11 12 13 15 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 32, 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 6 } } }