PC-Compounds ::= { { id { id cid 53347930 }, 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 }, element { s, s, o, o, o, 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, 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, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33 }, aid2 { 3, 4, 8, 17, 20, 25, 16, 21, 27, 32, 33, 11, 14, 16, 20, 43, 20, 24, 12, 16, 34, 13, 35, 36, 15, 37, 38, 15, 39, 40, 41, 42, 18, 19, 21, 44, 22, 45, 23, 23, 46, 47, 25, 26, 48, 28, 29, 49, 50, 51, 30, 52, 31, 53, 32, 54, 32, 55, 56, 57, 58 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 16, bottom 12, below 34, 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, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -29874, 10, -4 }, { 19082, 10, -4 }, { -22253, 10, -4 }, { -31367, 10, -4 }, { 1893, 10, -4 }, { -62594, 10, -4 }, { 8684, 10, -3 }, { -24032, 10, -4 }, { 1797, 10, -4 }, { 2558, 10, -3 }, { -186, 10, -2 }, { -22423, 10, -4 }, { -20332, 10, -4 }, { -31774, 10, -4 }, { -23614, 10, -4 }, { -38, 10, -2 }, { -45957, 10, -4 }, { -47935, 10, -4 }, { -56702, 10, -4 }, { 15433, 10, -4 }, { -60657, 10, -4 }, { -69424, 10, -4 }, { -71403, 10, -4 }, { 3715, 10, -3 }, { 35629, 10, -4 }, { 4991, 10, -3 }, { -51176, 10, -4 }, { 59885, 10, -4 }, { 52346, 10, -4 }, { 72297, 10, -4 }, { 64758, 10, -4 }, { 74733, 10, -4 }, { 96584, 10, -4 }, { -22381, 10, -4 }, { -16935, 10, -4 }, { -33054, 10, -4 }, { -26524, 10, -4 }, { -9946, 10, -4 }, { -33758, 10, -4 }, { -41325, 10, -4 }, { -14264, 10, -4 }, { -29006, 10, -4 }, { -4263, 10, -4 }, { -39333, 10, -4 }, { -554, 10, -2 }, { -7779, 10, -3 }, { -81335, 10, -4 }, { 43017, 10, -4 }, { -47101, 10, -4 }, { -43601, 10, -4 }, { -54538, 10, -4 }, { 58298, 10, -4 }, { 44748, 10, -4 }, { 79582, 10, -4 }, { 66603, 10, -4 }, { 99377, 10, -4 }, { 93319, 10, -4 }, { 105593, 10, -4 } }, y { { -7568, 10, -4 }, { 28264, 10, -4 }, { 4242, 10, -4 }, { -18439, 10, -4 }, { -14943, 10, -4 }, { 27038, 10, -4 }, { -11404, 10, -4 }, { -13901, 10, -4 }, { 8131, 10, -4 }, { 391, 10, -3 }, { -4109, 10, -4 }, { -729, 10, -3 }, { -21917, 10, -4 }, { -2519, 10, -3 }, { -31687, 10, -4 }, { -4463, 10, -4 }, { -2462, 10, -4 }, { 10425, 10, -4 }, { -11312, 10, -4 }, { 11729, 10, -4 }, { 14464, 10, -4 }, { -7272, 10, -4 }, { 5615, 10, -4 }, { 11455, 10, -4 }, { 24858, 10, -4 }, { 5589, 10, -4 }, { 3557, 10, -3 }, { 13227, 10, -4 }, { -7758, 10, -4 }, { 7521, 10, -4 }, { -13465, 10, -4 }, { -5825, 10, -4 }, { -3033, 10, -4 }, { 5923, 10, -4 }, { -865, 10, -4 }, { -4886, 10, -4 }, { -24147, 10, -4 }, { -23483, 10, -4 }, { -32701, 10, -4 }, { -21746, 10, -4 }, { -35613, 10, -4 }, { -40318, 10, -4 }, { 15922, 10, -4 }, { 16995, 10, -4 }, { -214, 10, -2 }, { -14163, 10, -4 }, { 8703, 10, -4 }, { 32723, 10, -4 }, { 37619, 10, -4 }, { 31647, 10, -4 }, { 4515, 10, -3 }, { 23602, 10, -4 }, { -13901, 10, -4 }, { 14004, 10, -4 }, { -23863, 10, -4 }, { 5364, 10, -4 }, { 264, 10, -4 }, { -9085, 10, -4 } }, z { { 16071, 10, -4 }, { -9827, 10, -4 }, { 19353, 10, -4 }, { 25447, 10, -4 }, { -359, 10, -3 }, { -2889, 10, -4 }, { 7308, 10, -4 }, { 1302, 10, -4 }, { -82, 10, -2 }, { -4087, 10, -4 }, { -8516, 10, -4 }, { -22931, 10, -4 }, { -26847, 10, -4 }, { -4503, 10, -4 }, { -1558, 10, -3 }, { -6461, 10, -4 }, { 10953, 10, -4 }, { 5999, 10, -4 }, { 11857, 10, -4 }, { -704, 10, -3 }, { 1949, 10, -4 }, { 7809, 10, -4 }, { 2855, 10, -4 }, { -3992, 10, -4 }, { -6869, 10, -4 }, { -1073, 10, -4 }, { -3543, 10, -4 }, { 4986, 10, -4 }, { -4315, 10, -4 }, { 7801, 10, -4 }, { -1501, 10, -4 }, { 4557, 10, -4 }, { 13518, 10, -4 }, { -6323, 10, -4 }, { -29923, 10, -4 }, { -24296, 10, -4 }, { -3562, 10, -3 }, { -30008, 10, -4 }, { 3213, 10, -4 }, { -858, 10, -3 }, { -11389, 10, -4 }, { -19652, 10, -4 }, { -10656, 10, -4 }, { 5508, 10, -4 }, { 1567, 10, -3 }, { 8509, 10, -4 }, { -286, 10, -4 }, { -7545, 10, -4 }, { 6416, 10, -4 }, { -10416, 10, -4 }, { -7642, 10, -4 }, { 7817, 10, -4 }, { -9087, 10, -4 }, { 1255, 10, -3 }, { -4058, 10, -4 }, { 7063, 10, -4 }, { 23439, 10, -4 }, { 14966, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E065A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 893564, 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 { 50767, 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 { "10076449 9 8934991590979158445", "100830 39 18335420136775206493", "10299344 5 16877666764413331344", "10305334 12 18411982489612566502", "10454371 7 9943803404535564144", "10577160 183 18200579333284179223", "10674148 151 17240201032743476768", "11387372 6 17241334693466364971", "11973863 73 17749941164699381616", "12107183 9 18411700993534506668", "12128747 34 17968098569311444243", "12373685 5 15267339592372975644", "12838863 1 18334856165367836645", "12988421 55 17702965685775870955", "13383668 254 16915915514718122128", "13631057 29 9439396922276624485", "13673619 4 16081086000263576884", "13690498 29 13190330288447965278", "13885169 127 18187365411136678848", "14118638 360 12685079377148217288", "14279260 333 17822845382606307392", "14347424 109 18336547205408915352", "14444916 359 16226047782006678986", "14675019 173 17385726893837089932", "14856354 85 16660651764850918907", "15021287 119 18186802521550241829", "15131766 46 17537734560749661317", "15183329 4 16660363692662205576", "15352257 5 16877941638046615474", "15461852 350 16343419604631519836", "15849732 13 18342177760570757044", "18603816 31 17894910779893827194", "19315958 150 17775567529748418262", "20105231 36 12107791800073820088", "20511986 3 17988918998836395178", "21150785 3 10879991363714180474", "21403212 168 18413108342680093143", "21639891 77 17487902418326848211", "21859007 373 18339928099809541525", "22149856 69 18343295982574429184", "23522609 53 16806758151146813100", "2838139 119 18411420614360382789", "3504750 166 18057038228007626751", "4325135 7 10807933760574894473", "444769 64 18410004429643824134", "5381727 24 18114185255568206483", "6009941 240 18114184111767189928", "6058803 2 17837771497518764980", "6086070 43 16415184711449402138", "6371380 46 17894915139353450544", "6691757 9 17060344049546728807" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64253, 10, -2 }, { 2443, 10, -2 }, { 306, 10, -2 }, { 178, 10, -2 }, { 3978, 10, -2 }, { 106, 10, -2 }, { -15, 10, -2 }, { 174, 10, -2 }, { 111, 10, -1 }, { -353, 10, -2 }, { -136, 10, -2 }, { -161, 10, -2 }, { -104, 10, -2 }, { -62, 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 { 1356173, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3617, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 187, 186, 197, 50, 252, 164, 75, 223, 160, 220, 247, 111, 116, 168, 125, 161, 93, 3, 195, 128, 231, 232, 221, 126, 146, 194, 183, 179, 246, 7, 64, 210, 133, 203, 114, 68, 130, 239, 190, 206, 238, 98, 59, 204, 47, 8, 249, 90, 162, 94, 180, 32, 176, 217, 167, 234, 229, 122, 196, 207, 157, 38, 208, 226, 138, 20, 131, 228, 230, 25, 163, 33, 103, 240, 241, 97, 141, 91, 244, 104, 40, 154, 245, 147, 84, 198, 61, 170, 225, 177, 193, 251, 82, 175, 235, 31, 79, 120, 215, 236, 178, 78, 74, 156, 202, 172, 127, 199, 56, 248, 15, 200, 45, 36, 88, 109, 209, 185, 153, 62, 143, 250, 201, 100, 222, 132, 152, 12, 216, 58, 243, 21, 121, 96, 218, 48, 73, 142, 92, 87, 34, 70, 219, 214, 95, 102, 37, 137, 67, 233, 23, 83, 124, 150, 17, 49, 182, 148, 108, 86, 140, 107, 52, 44, 237, 24, 191, 169, 224, 46, 213, 145, 35, 13, 242, 55, 112, 19, 43, 165, 117, 60, 106, 101, 72, 155, 134, 123, 18, 192, 80, 77, 9, 41, 81, 211, 11, 16, 54, 149, 5, 63, 2, 158, 118, 110, 189, 22, 144, 89, 29, 227, 69, 6, 139, 135, 129, 26, 205, 136, 4, 39, 159, 166, 173, 53, 27, 174, 115, 99, 113, 151, 105, 65, 181, 42, 212, 119, 188, 28, 184, 171, 71, 10, 14, 57, 51, 66, 85, 30, 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 { "40", "1 1.45", "10 -0.57", "11 0.42", "14 0.36", "16 0.57", "17 -0.01", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.44", "21 0.08", "22 -0.15", "23 -0.15", "24 0.17", "25 -0.11", "26 0.05", "27 0.28", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 0.08", "33 0.28", "4 -0.65", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.36", "7 -0.36", "8 -0.85", "9 -0.49" } }, { 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 { 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 2 10 20 24 25 rings", "6 17 18 19 21 22 23 rings", "6 26 28 29 30 31 32 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }