PC-Compound ::= { id { id cid 69146723 }, 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 }, element { cl, o, o, n, n, 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 24, 25, 25, 25, 27, 27, 28, 28, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 29, 15, 17, 18, 25, 13, 14, 16, 20, 24, 23, 26, 52, 23, 24, 26, 27, 57, 26, 31, 11, 12, 15, 36, 13, 37, 38, 14, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 18, 19, 22, 20, 50, 21, 22, 23, 51, 53, 54, 55, 56, 28, 29, 30, 32, 33, 34, 58, 35, 59, 60, 61, 62, 63, 34, 64, 65, 66, 67, 68 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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, double, single, single, single, double, double, single, single, single, single, single, 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, 68 }, conformers { { x { { -6086, 10, -3 }, { 41126, 10, -4 }, { 27774, 10, -4 }, { 83273, 10, -4 }, { 772, 10, -4 }, { -20126, 10, -4 }, { -19645, 10, -4 }, { -40676, 10, -4 }, { -39041, 10, -4 }, { 62992, 10, -4 }, { 63731, 10, -4 }, { 69263, 10, -4 }, { 78003, 10, -4 }, { 83351, 10, -4 }, { 48588, 10, -4 }, { 96717, 10, -4 }, { 27766, 10, -4 }, { 21152, 10, -4 }, { 20831, 10, -4 }, { 7277, 10, -4 }, { 707, 10, -4 }, { 761, 10, -3 }, { -12829, 10, -4 }, { -12334, 10, -4 }, { 20218, 10, -4 }, { -33709, 10, -4 }, { -54244, 10, -4 }, { -57464, 10, -4 }, { -64372, 10, -4 }, { -70811, 10, -4 }, { -30604, 10, -4 }, { -46845, 10, -4 }, { -77719, 10, -4 }, { -80938, 10, -4 }, { -38933, 10, -4 }, { 68776, 10, -4 }, { 60236, 10, -4 }, { 57132, 10, -4 }, { 63117, 10, -4 }, { 69721, 10, -4 }, { 84425, 10, -4 }, { 77829, 10, -4 }, { 87101, 10, -4 }, { 90038, 10, -4 }, { 4832, 10, -3 }, { 4473, 10, -3 }, { 96586, 10, -4 }, { 103839, 10, -4 }, { 100462, 10, -4 }, { 25758, 10, -4 }, { 2152, 10, -4 }, { -1463, 10, -3 }, { -1752, 10, -3 }, { 16414, 10, -4 }, { 12308, 10, -4 }, { 27083, 10, -4 }, { -35119, 10, -4 }, { -735, 10, -2 }, { -2238, 10, -3 }, { -26463, 10, -4 }, { -51104, 10, -4 }, { -40529, 10, -4 }, { -40616, 10, -4 }, { -85733, 10, -4 }, { -9133, 10, -3 }, { -47245, 10, -4 }, { -43183, 10, -4 }, { -32821, 10, -4 } }, y { { 5109, 10, -4 }, { -7, 10, -1 }, { 17232, 10, -4 }, { 8851, 10, -4 }, { -27368, 10, -4 }, { 8095, 10, -4 }, { -14671, 10, -4 }, { -2056, 10, -4 }, { 21722, 10, -4 }, { -11562, 10, -4 }, { 1644, 10, -4 }, { -9793, 10, -4 }, { 7149, 10, -4 }, { -3904, 10, -4 }, { -16491, 10, -4 }, { 14601, 10, -4 }, { -5886, 10, -4 }, { 6238, 10, -4 }, { -17091, 10, -4 }, { -16486, 10, -4 }, { -4185, 10, -4 }, { 7127, 10, -4 }, { -3971, 10, -4 }, { -25871, 10, -4 }, { 29259, 10, -4 }, { 9867, 10, -4 }, { -4143, 10, -4 }, { -9194, 10, -4 }, { -1176, 10, -4 }, { -11279, 10, -4 }, { 33361, 10, -4 }, { -12462, 10, -4 }, { -3261, 10, -4 }, { -8313, 10, -4 }, { 45909, 10, -4 }, { -19117, 10, -4 }, { 147, 10, -4 }, { 9162, 10, -4 }, { -3175, 10, -4 }, { -19465, 10, -4 }, { 455, 10, -4 }, { 16833, 10, -4 }, { -2334, 10, -4 }, { -11141, 10, -4 }, { -26147, 10, -4 }, { -17787, 10, -4 }, { 24351, 10, -4 }, { 8129, 10, -4 }, { 16337, 10, -4 }, { -26738, 10, -4 }, { 16374, 10, -4 }, { 16316, 10, -4 }, { -34674, 10, -4 }, { 32756, 10, -4 }, { 28245, 10, -4 }, { 36964, 10, -4 }, { -10378, 10, -4 }, { -15212, 10, -4 }, { 33733, 10, -4 }, { 33236, 10, -4 }, { -1552, 10, -3 }, { -3723, 10, -4 }, { -20716, 10, -4 }, { -999, 10, -4 }, { -9937, 10, -4 }, { 46037, 10, -4 }, { 46505, 10, -4 }, { 54828, 10, -4 } }, z { { -22609, 10, -4 }, { 5638, 10, -4 }, { 8809, 10, -4 }, { 2774, 10, -4 }, { -9625, 10, -4 }, { -532, 10, -3 }, { -11238, 10, -4 }, { -1178, 10, -4 }, { -203, 10, -3 }, { -2836, 10, -4 }, { -10574, 10, -4 }, { 11034, 10, -4 }, { -10832, 10, -4 }, { 10062, 10, -4 }, { -1756, 10, -4 }, { 2376, 10, -4 }, { 2665, 10, -4 }, { 4268, 10, -4 }, { -2003, 10, -4 }, { -5149, 10, -4 }, { -3487, 10, -4 }, { 12, 10, -2 }, { -6734, 10, -4 }, { -12426, 10, -4 }, { 10156, 10, -4 }, { -3127, 10, -4 }, { 2219, 10, -4 }, { 14817, 10, -4 }, { -6902, 10, -4 }, { 18293, 10, -4 }, { -4336, 10, -4 }, { 24812, 10, -4 }, { -3426, 10, -4 }, { 9173, 10, -4 }, { -2708, 10, -4 }, { -8324, 10, -4 }, { -2086, 10, -3 }, { -6055, 10, -4 }, { 17272, 10, -4 }, { 16181, 10, -4 }, { -16709, 10, -4 }, { -15982, 10, -4 }, { 2025, 10, -3 }, { 5215, 10, -4 }, { 3432, 10, -4 }, { -11954, 10, -4 }, { -2622, 10, -4 }, { -287, 10, -3 }, { 12526, 10, -4 }, { -3024, 10, -4 }, { 2531, 10, -4 }, { -7515, 10, -4 }, { -16023, 10, -4 }, { 497, 10, -4 }, { 17666, 10, -4 }, { 13822, 10, -4 }, { 567, 10, -4 }, { 28061, 10, -4 }, { 2904, 10, -4 }, { -14486, 10, -4 }, { 3443, 10, -3 }, { 26732, 10, -4 }, { 2121, 10, -3 }, { -10414, 10, -4 }, { 11879, 10, -4 }, { -9837, 10, -4 }, { 7367, 10, -4 }, { -4394, 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 "041F186300000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1324001, 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 { 55901, 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 { "10 15 18408040719415661914", "10369192 42 16845574197515307869", "11007060 377 18335709303789892178", "11315181 36 17967254187700321709", "12107698 1 18260832600687997617", "13383668 251 17916287502108612624", "13540713 4 17983304725130065079", "13560911 43 18410572885645664017", "13811026 1 18260829267967598386", "13914758 101 13686304569485000522", "14118638 360 18410575042214559482", "14150022 121 18272097046471794529", "14251764 18 17418092122406763802", "14849402 71 17989488562717810160", "15131766 46 12965686921179620346", "15183329 4 18273210907278525908", "15461852 350 14908179785053003215", "17686467 74 17967532384900204245", "18608769 82 18411982493975533559", "19611394 137 18041852843019712153", "21792961 116 18410293567586378662", "22311459 1 18343300370802072694", "24771750 20 18195813097251125284", "249057 25 17240780457748041908", "249057 3 18130786806551088326", "3178227 256 18411706495076655890", "335352 9 18201432614399659894", "3418910 222 18187660097501935972", "350125 39 18413387631381098693", "4073 2 18190462662857285795", "4149490 64 15937277619424738641", "5758199 1 17632298964587135215", "70634741 139 17676486130000618133", "9962374 69 18270671086631027143" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68053, 10, -2 }, { 2718, 10, -2 }, { 311, 10, -2 }, { 151, 10, -2 }, { 3139, 10, -2 }, { 364, 10, -2 }, { 24, 10, -2 }, { 65, 10, -2 }, { 465, 10, -2 }, { -245, 10, -2 }, { -21, 10, -2 }, { -217, 10, -2 }, { -46, 10, -2 }, { 167, 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 { 1439371, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3821, 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, 75, 19, 120, 60, 54, 131, 74, 41, 104, 98, 25, 85, 110, 137, 94, 47, 95, 6, 58, 97, 80, 34, 92, 115, 46, 127, 48, 77, 122, 45, 43, 99, 121, 125, 39, 126, 67, 21, 26, 14, 113, 132, 118, 79, 130, 52, 87, 119, 91, 15, 64, 102, 109, 73, 111, 62, 133, 116, 71, 42, 35, 123, 93, 57, 81, 51, 16, 38, 40, 33, 76, 114, 112, 128, 90, 50, 13, 107, 37, 10, 20, 124, 66, 53, 129, 101, 70, 9, 32, 12, 63, 134, 11, 29, 78, 89, 96, 27, 31, 135, 84, 86, 117, 82, 68, 83, 59, 106, 17, 56, 61, 49, 28, 105, 24, 44, 7, 100, 23, 136, 69, 108, 8, 4, 30, 36, 72, 55, 22, 103, 65, 18, 88, 3, 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "38", "1 -0.18", "13 0.27", "14 0.27", "15 0.28", "16 0.27", "17 0.08", "18 0.08", "19 -0.15", "2 -0.36", "20 0.31", "22 -0.15", "23 0.41", "24 0.47", "25 0.28", "26 0.55", "27 0.1", "28 -0.14", "29 0.18", "3 -0.36", "30 -0.15", "31 0.25", "32 0.14", "33 -0.15", "34 -0.15", "4 -0.81", "5 -0.62", "50 0.15", "51 0.15", "52 0.4", "53 0.15", "57 0.4", "58 0.15", "6 -0.55", "64 0.15", "65 0.15", "7 -0.62", "8 -0.55", "9 -0.7" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 102, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "1 8 donor", "3 5 7 24 cation", "4 6 8 9 26 cation", "6 17 18 19 20 21 22 rings", "6 27 28 29 30 33 34 rings", "6 4 10 11 12 13 14 rings", "6 5 7 20 21 23 24 rings" } } }, count { heavy-atom 35, 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 7 } }