PC-Compounds ::= { { id { id cid 68319978 }, 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, o, o, 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, 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, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 14, 16, 13, 42, 15, 43, 17, 46, 27, 34, 27, 14, 18, 19, 19, 20, 18, 25, 21, 22, 49, 21, 25, 24, 28, 51, 14, 15, 36, 37, 16, 38, 17, 39, 40, 41, 20, 44, 21, 23, 27, 45, 24, 47, 48, 26, 50, 29, 52, 29, 30, 31, 32, 53, 33, 54, 33, 55, 56, 35, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 2, top 14, bottom 15, below 36, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 7, bottom 13, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 13, bottom 16, below 38, parity any, type tetrahedral }, tetrahedral { center 16, above 1, top 15, bottom 17, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 10, top 23, bottom 27, below 45, parity clockwise, 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 { { 51008, 10, -4 }, { 63664, 10, -4 }, { 55502, 10, -4 }, { 65853, 10, -4 }, { -46148, 10, -4 }, { -32113, 10, -4 }, { 31303, 10, -4 }, { 12651, 10, -4 }, { 22873, 10, -4 }, { -13537, 10, -4 }, { -89, 10, -3 }, { -27253, 10, -4 }, { 54846, 10, -4 }, { 45813, 10, -4 }, { 62748, 10, -4 }, { 63471, 10, -4 }, { 65498, 10, -4 }, { 21603, 10, -4 }, { 25442, 10, -4 }, { 10119, 10, -4 }, { -1436, 10, -4 }, { -25725, 10, -4 }, { -32606, 10, -4 }, { -36057, 10, -4 }, { 11054, 10, -4 }, { -47402, 10, -4 }, { -34723, 10, -4 }, { -3271, 10, -3 }, { -45427, 10, -4 }, { -27415, 10, -4 }, { -53261, 10, -4 }, { -35368, 10, -4 }, { -48095, 10, -4 }, { -55647, 10, -4 }, { -67638, 10, -4 }, { 49206, 10, -4 }, { 45783, 10, -4 }, { 72732, 10, -4 }, { 71255, 10, -4 }, { 57189, 10, -4 }, { 74891, 10, -4 }, { 58182, 10, -4 }, { 5489, 10, -3 }, { 3091, 10, -3 }, { -23761, 10, -4 }, { 67193, 10, -4 }, { -4184, 10, -3 }, { -26209, 10, -4 }, { -13548, 10, -4 }, { 11122, 10, -4 }, { -1806, 10, -3 }, { -56197, 10, -4 }, { -17507, 10, -4 }, { -63196, 10, -4 }, { -31553, 10, -4 }, { -54093, 10, -4 }, { -58802, 10, -4 }, { -51038, 10, -4 }, { -64613, 10, -4 }, { -72242, 10, -4 }, { -75122, 10, -4 } }, y { { -11255, 10, -4 }, { 18015, 10, -4 }, { 2577, 10, -4 }, { -33586, 10, -4 }, { 27104, 10, -4 }, { 15621, 10, -4 }, { 3007, 10, -4 }, { -357, 10, -4 }, { 18222, 10, -4 }, { 13073, 10, -4 }, { 22775, 10, -4 }, { -12761, 10, -4 }, { 12027, 10, -4 }, { 1866, 10, -4 }, { 3657, 10, -4 }, { -984, 10, -3 }, { -21823, 10, -4 }, { 10437, 10, -4 }, { -3292, 10, -4 }, { 8216, 10, -4 }, { 14742, 10, -4 }, { 19545, 10, -4 }, { 11681, 10, -4 }, { -2462, 10, -4 }, { 23998, 10, -4 }, { -7641, 10, -4 }, { 20337, 10, -4 }, { -2459, 10, -3 }, { -21638, 10, -4 }, { -37543, 10, -4 }, { -32111, 10, -4 }, { -47771, 10, -4 }, { -4512, 10, -3 }, { 28619, 10, -4 }, { 3627, 10, -3 }, { 20089, 10, -4 }, { 3068, 10, -4 }, { 7566, 10, -4 }, { -9681, 10, -4 }, { -22933, 10, -4 }, { -20991, 10, -4 }, { 22904, 10, -4 }, { 11495, 10, -4 }, { -9878, 10, -4 }, { 29876, 10, -4 }, { -41075, 10, -4 }, { 16757, 10, -4 }, { 11402, 10, -4 }, { 6551, 10, -4 }, { 30503, 10, -4 }, { -11846, 10, -4 }, { -199, 10, -3 }, { -39615, 10, -4 }, { -30185, 10, -4 }, { -57948, 10, -4 }, { -53238, 10, -4 }, { 18731, 10, -4 }, { 34123, 10, -4 }, { 46114, 10, -4 }, { 30973, 10, -4 }, { 37608, 10, -4 } }, z { { -3477, 10, -4 }, { -8802, 10, -4 }, { 22734, 10, -4 }, { 4708, 10, -4 }, { 6886, 10, -4 }, { 21124, 10, -4 }, { -229, 10, -3 }, { 9448, 10, -4 }, { -19244, 10, -4 }, { 1808, 10, -4 }, { -16039, 10, -4 }, { -11237, 10, -4 }, { 673, 10, -4 }, { -6428, 10, -4 }, { 10544, 10, -4 }, { 353, 10, -3 }, { 12627, 10, -4 }, { -8395, 10, -4 }, { 8367, 10, -4 }, { -965, 10, -4 }, { -5143, 10, -4 }, { -205, 10, -3 }, { -1327, 10, -3 }, { -9271, 10, -4 }, { -2232, 10, -3 }, { -346, 10, -3 }, { 10132, 10, -4 }, { -6783, 10, -4 }, { -1823, 10, -4 }, { -6764, 10, -4 }, { 3418, 10, -4 }, { -1519, 10, -4 }, { 35, 10, -2 }, { 17482, 10, -4 }, { 12298, 10, -4 }, { 5483, 10, -4 }, { -17323, 10, -4 }, { 12738, 10, -4 }, { -4206, 10, -4 }, { 19665, 10, -4 }, { 18178, 10, -4 }, { -15176, 10, -4 }, { 26561, 10, -4 }, { 14973, 10, -4 }, { -5183, 10, -4 }, { 10763, 10, -4 }, { -16339, 10, -4 }, { -22184, 10, -4 }, { 9579, 10, -4 }, { -31001, 10, -4 }, { -15339, 10, -4 }, { -68, 10, -3 }, { -10665, 10, -4 }, { 7363, 10, -4 }, { -1357, 10, -4 }, { 7529, 10, -4 }, { 20993, 10, -4 }, { 2576, 10, -3 }, { 8578, 10, -4 }, { 3893, 10, -4 }, { 20158, 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 "04127AEA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 717825, 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 { 102204, 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 { "10305334 12 18337674122969929447", "10319688 67 17775021055173279433", "10622 236 18190169264440256998", "10939801 23 18124314072125019910", "11331351 85 17968662597376478684", "11443803 9 17273971347491475557", "11497681 19 18261108600498992022", "117089 54 17827083119100507651", "12422481 6 18272647914412998318", "12616971 3 17967258580798303396", "12788726 201 18123771991507282397", "13540713 5 18189068649085007581", "1361 4 18336542807246489478", "14068700 675 18192709175207825847", "14150023 24 18124033434862669361", "14211702 104 18410572894937347910", "14866123 147 18412831296489936771", "15320294 125 18189058603504284733", "15361156 5 17967825903671581286", "15439362 3 17616815428172868093", "15728490 83 18261115209468295243", "16110190 28 18337671914781232571", "21814621 53 17917704687457151314", "23522609 53 17970090965669797620", "23559900 14 18267288997501889045", "244849 19 16916247497328312692", "24771293 8 18114747140106838796", "312425 54 18270955757364086528", "3383291 50 18413671327679282115", "4073 2 18273213089027012026", "484985 159 18409447003846903471", "5028188 123 18340221752110455860", "5104073 3 18271800221012305688", "5326457 24 18408600370971304290", "563151 248 18335713689167513025", "6009941 240 18059856121558197024", "6058803 2 18117857700981796901", "6691757 9 18272656714985402441", "7970288 3 18262513835397769886", "9961470 85 18126575522398403511" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65518, 10, -2 }, { 186, 10, -1 }, { 542, 10, -2 }, { 165, 10, -2 }, { 2143, 10, -2 }, { 526, 10, -2 }, { -8, 10, -2 }, { 46, 10, -1 }, { -722, 10, -2 }, { -1118, 10, -2 }, { -63, 10, -2 }, { 24, 10, -2 }, { -128, 10, -2 }, { -398, 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 { 1428906, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3517, 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 { 1, 25, 4, 105, 126, 119, 167, 124, 145, 207, 58, 172, 114, 183, 35, 93, 220, 135, 147, 209, 111, 155, 150, 50, 202, 21, 226, 95, 218, 89, 94, 28, 36, 210, 191, 200, 187, 42, 162, 148, 116, 23, 161, 208, 130, 83, 136, 213, 31, 180, 174, 68, 79, 173, 176, 195, 142, 98, 87, 149, 153, 182, 138, 223, 96, 128, 53, 225, 204, 60, 165, 66, 186, 10, 168, 99, 219, 203, 39, 86, 77, 113, 118, 224, 215, 127, 193, 144, 141, 67, 75, 101, 24, 62, 85, 63, 81, 12, 47, 61, 190, 194, 5, 82, 55, 120, 54, 216, 102, 164, 227, 92, 151, 84, 11, 206, 40, 88, 56, 166, 34, 211, 131, 199, 152, 14, 140, 73, 221, 129, 45, 27, 19, 192, 91, 139, 115, 196, 57, 158, 43, 108, 163, 51, 70, 177, 217, 18, 188, 109, 156, 125, 46, 185, 178, 157, 159, 104, 103, 76, 169, 107, 132, 69, 2, 222, 6, 184, 44, 137, 16, 175, 90, 205, 65, 22, 71, 170, 214, 59, 7, 100, 133, 13, 123, 171, 189, 33, 9, 74, 197, 160, 110, 29, 201, 64, 154, 80, 48, 26, 146, 181, 20, 78, 3, 37, 32, 52, 49, 41, 17, 179, 198, 143, 38, 212, 97, 30, 122, 15, 72, 134, 112, 8, 117, 106, 121 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.56", "10 -0.87", "11 -0.62", "12 0.03", "13 0.28", "14 0.54", "15 0.28", "16 0.28", "17 0.28", "18 0.11", "19 0.04", "2 -0.68", "20 0.23", "21 0.41", "22 0.43", "23 0.18", "24 -0.33", "25 0.47", "26 -0.15", "27 0.66", "28 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.28", "4 -0.68", "42 0.4", "43 0.4", "44 0.15", "46 0.4", "49 0.4", "5 -0.43", "50 0.15", "51 0.27", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.57", "7 0.05", "8 -0.57", "9 -0.57" } }, { 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 { 1, 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 { "20", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 12 cation", "1 12 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "3 7 8 19 cation", "3 7 9 18 cation", "3 9 11 25 cation", "5 1 13 14 15 16 rings", "5 12 24 26 28 29 rings", "5 7 8 18 19 20 rings", "6 28 29 30 31 32 33 rings", "6 9 11 18 20 21 25 rings" } } }, count { heavy-atom 35, atom-chiral 5, atom-chiral-def 3, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }