PC-Compounds ::= { { id { id cid 70177800 }, 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 }, element { o, o, 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 13, 17, 10, 11, 39, 13, 14, 42, 12, 44, 45, 17, 19, 50, 28, 32, 9, 11, 12, 33, 10, 34, 35, 13, 36, 37, 38, 40, 41, 15, 17, 43, 16, 46, 47, 18, 48, 49, 20, 21, 22, 23, 24, 51, 25, 52, 26, 53, 29, 54, 27, 55, 27, 56, 28, 30, 57, 29, 58, 31, 59, 32, 60, 61 }, order { double, double, single, single, single, single, 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, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 11, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 13, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 17, bottom 15, below 43, 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, 59, 60, 61 }, conformers { { x { { -31533, 10, -4 }, { 4636, 10, -4 }, { -47816, 10, -4 }, { -18879, 10, -4 }, { -7696, 10, -3 }, { 16794, 10, -4 }, { 69565, 10, -4 }, { -63647, 10, -4 }, { -5082, 10, -3 }, { -40572, 10, -4 }, { -61909, 10, -4 }, { -76293, 10, -4 }, { -30007, 10, -4 }, { -7341, 10, -4 }, { -9044, 10, -4 }, { -8619, 10, -4 }, { 5249, 10, -4 }, { -8994, 10, -4 }, { 30203, 10, -4 }, { -21231, 10, -4 }, { 2899, 10, -4 }, { 40681, 10, -4 }, { 3299, 10, -3 }, { -21575, 10, -4 }, { 2556, 10, -4 }, { 54007, 10, -4 }, { -9681, 10, -4 }, { 56912, 10, -4 }, { 46241, 10, -4 }, { 64746, 10, -4 }, { 77795, 10, -4 }, { 79644, 10, -4 }, { -63737, 10, -4 }, { -47935, 10, -4 }, { -52133, 10, -4 }, { -36099, 10, -4 }, { -68446, 10, -4 }, { -63788, 10, -4 }, { -47006, 10, -4 }, { -85095, 10, -4 }, { -76699, 10, -4 }, { -1886, 10, -3 }, { -6611, 10, -4 }, { -76917, 10, -4 }, { -85815, 10, -4 }, { -18523, 10, -4 }, { -1201, 10, -4 }, { -16976, 10, -4 }, { 427, 10, -4 }, { 15697, 10, -4 }, { -30563, 10, -4 }, { 12493, 10, -4 }, { 38525, 10, -4 }, { 25494, 10, -4 }, { -31103, 10, -4 }, { 11816, 10, -4 }, { -9948, 10, -4 }, { 48174, 10, -4 }, { 63, 10, -1 }, { 86215, 10, -4 }, { 89621, 10, -4 } }, y { { 16186, 10, -4 }, { 17091, 10, -4 }, { 32297, 10, -4 }, { 12359, 10, -4 }, { -2689, 10, -4 }, { 6485, 10, -4 }, { 14865, 10, -4 }, { 15931, 10, -4 }, { 11563, 10, -4 }, { 22165, 10, -4 }, { 31003, 10, -4 }, { 11787, 10, -4 }, { 1672, 10, -3 }, { 6458, 10, -4 }, { -8731, 10, -4 }, { -17083, 10, -4 }, { 10728, 10, -4 }, { -32023, 10, -4 }, { 857, 10, -3 }, { -38706, 10, -4 }, { -39157, 10, -4 }, { 3711, 10, -4 }, { 15471, 10, -4 }, { -52524, 10, -4 }, { -52974, 10, -4 }, { 5746, 10, -4 }, { -59658, 10, -4 }, { 12742, 10, -4 }, { 17493, 10, -4 }, { 961, 10, -4 }, { 3132, 10, -4 }, { 10081, 10, -4 }, { 11666, 10, -4 }, { 1406, 10, -4 }, { 11703, 10, -4 }, { 26774, 10, -4 }, { 35465, 10, -4 }, { 36005, 10, -4 }, { 30324, 10, -4 }, { 15235, 10, -4 }, { 16425, 10, -4 }, { 12972, 10, -4 }, { 10856, 10, -4 }, { -7154, 10, -4 }, { -5208, 10, -4 }, { -10757, 10, -4 }, { -12447, 10, -4 }, { -14153, 10, -4 }, { -14626, 10, -4 }, { 1431, 10, -4 }, { -3325, 10, -3 }, { -34057, 10, -4 }, { -1705, 10, -4 }, { 19558, 10, -4 }, { -57727, 10, -4 }, { -58529, 10, -4 }, { -70416, 10, -4 }, { 22924, 10, -4 }, { -4488, 10, -4 }, { -498, 10, -4 }, { 12079, 10, -4 } }, z { { -19157, 10, -4 }, { 11678, 10, -4 }, { -5643, 10, -4 }, { 5, 10, -4 }, { 7884, 10, -4 }, { -5317, 10, -4 }, { 10874, 10, -4 }, { -1024, 10, -4 }, { 6003, 10, -4 }, { 2049, 10, -4 }, { -1999, 10, -4 }, { 6295, 10, -4 }, { -6981, 10, -4 }, { -6389, 10, -4 }, { -8055, 10, -4 }, { 4863, 10, -4 }, { 1191, 10, -4 }, { 2832, 10, -4 }, { -1309, 10, -4 }, { 2438, 10, -4 }, { 1348, 10, -4 }, { -9077, 10, -4 }, { 10423, 10, -4 }, { 56, 10, -3 }, { -53, 10, -3 }, { -5114, 10, -4 }, { -923, 10, -4 }, { 6787, 10, -4 }, { 14362, 10, -4 }, { -12741, 10, -4 }, { -8557, 10, -4 }, { 3224, 10, -4 }, { -11165, 10, -4 }, { 3077, 10, -4 }, { 16896, 10, -4 }, { 10928, 10, -4 }, { -9556, 10, -4 }, { 7573, 10, -4 }, { -15629, 10, -4 }, { 752, 10, -4 }, { 16215, 10, -4 }, { 10149, 10, -4 }, { -16427, 10, -4 }, { -1277, 10, -4 }, { 12254, 10, -4 }, { -13222, 10, -4 }, { -14776, 10, -4 }, { 11352, 10, -4 }, { 10571, 10, -4 }, { -14076, 10, -4 }, { 3561, 10, -4 }, { 1613, 10, -4 }, { -18272, 10, -4 }, { 17048, 10, -4 }, { 247, 10, -4 }, { -1692, 10, -4 }, { -2387, 10, -4 }, { 23597, 10, -4 }, { -21991, 10, -4 }, { -14331, 10, -4 }, { 6993, 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 "042ED40800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 822784, 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 { 66004, 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 { "10190206 1 18340473569704913351", "102385 1 17833833046415175765", "10290309 65 18191578653842573485", "10369192 42 18261672584727895653", "10940486 97 18189060948656882940", "11135926 11 18408602549173494229", "11136131 41 18187925015912652291", "11331351 85 17692248956061416343", "11524674 6 18408325488610747953", "11796584 16 18411136949313899562", "11991303 11 18261396679996278142", "12516196 113 9583509923839788005", "12522641 33 18410013200573762143", "12597179 24 18342742896937241918", "13383665 225 17974574903306106212", "13540713 4 17986670583916044384", "13692114 37 18340204193561365199", "14068700 686 18117274744875466789", "14444916 359 18411142406898560303", "14856354 85 16732991945834949464", "14866123 147 18338799043191627491", "15064986 266 18270119162185819316", "15183329 4 16630519601210362996", "15230672 131 18336264558069767082", "15347591 1 18266739272649570912", "15361156 5 17983852569456334806", "15775530 1 17554593372627663641", "15927050 60 18412821378440415711", "16090146 7 18340786865825521656", "16993438 75 18129092489187596486", "18681886 176 18259985989725753785", "20505436 4 17988353760029461229", "21365058 27 18410857638209545415", "22224240 67 18411981356568725429", "249999 5 18193837037967587171", "25019877 29 18335706018203013471", "255183 313 18261107495700775901", "3383291 50 18411418431815370049", "3418910 222 17041199035858641570", "4017518 198 18411144610639432918", "4046055 4 17905595958757387375", "4058900 60 18268999678353786592", "4073 2 18341608279027295256", "4403749 210 18335414699620760313", "4408954 64 17392215305379449507", "44426701 170 17912349129913153887", "4461854 278 18336562594493060907", "4516262 110 18194396702867802013", "5265222 85 18337398239407284676", "5385378 56 18266747874746222577", "563151 40 18343016701439945879", "5758199 1 18341616980219885745", "59755656 520 18411411813054216261", "6009941 240 18272086128812068352", "6371380 46 18343299275812168248", "6669772 16 18341054003953426671", "6698420 124 18202008706963777592", "6703917 75 18339372902171972669", "9658208 31 18341327877090710944" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6219, 10, -1 }, { 2039, 10, -2 }, { 668, 10, -2 }, { 111, 10, -2 }, { 106, 10, -1 }, { 1693, 10, -2 }, { 8, 10, -2 }, { -2158, 10, -2 }, { -123, 10, -2 }, { -856, 10, -2 }, { -28, 10, -2 }, { 77, 10, -2 }, { -53, 10, -2 }, { 152, 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 { 1333629, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3426, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 127, 91, 65, 117, 12, 136, 38, 46, 62, 124, 40, 78, 54, 86, 29, 134, 132, 118, 18, 13, 96, 92, 99, 24, 102, 42, 39, 90, 125, 83, 89, 72, 108, 106, 119, 115, 120, 122, 35, 44, 143, 85, 113, 93, 101, 15, 82, 61, 48, 135, 56, 36, 59, 97, 81, 128, 140, 53, 133, 17, 126, 141, 98, 66, 11, 95, 109, 138, 73, 30, 4, 63, 25, 114, 111, 121, 104, 49, 58, 139, 110, 37, 94, 45, 87, 14, 142, 10, 112, 69, 55, 52, 129, 26, 105, 43, 84, 27, 6, 74, 57, 75, 79, 116, 47, 22, 34, 51, 41, 70, 16, 64, 21, 107, 76, 88, 131, 100, 68, 60, 50, 28, 77, 130, 8, 103, 19, 33, 23, 7, 67, 137, 32, 2, 31, 71, 3, 80, 123, 5, 20, 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 { "44", "1 -0.57", "10 0.33", "11 0.27", "12 0.27", "13 0.57", "14 0.36", "16 0.14", "17 0.57", "18 -0.14", "19 0.12", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "27 -0.15", "28 0.31", "29 -0.15", "3 -0.9", "30 -0.15", "31 -0.15", "32 0.16", "39 0.36", "4 -0.73", "42 0.37", "44 0.36", "45 0.36", "5 -0.99", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.55", "60 0.15", "61 0.15", "7 -0.62" } }, { 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 { 11, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 acceptor", "5 3 8 9 10 11 rings", "6 18 20 21 24 25 27 rings", "6 19 22 23 26 28 29 rings", "6 7 26 28 30 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }