PC-Compounds ::= { { id { id cid 53316277 }, 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 }, element { cl, f, f, f, f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35, 35, 36, 36, 36, 37, 38, 40, 40, 40 }, aid2 { 28, 39, 39, 39, 41, 41, 41, 22, 40, 22, 14, 16, 17, 13, 16, 16, 21, 48, 15, 18, 42, 15, 20, 22, 19, 43, 44, 23, 24, 25, 26, 45, 46, 47, 27, 49, 50, 28, 51, 29, 52, 30, 53, 31, 54, 34, 35, 33, 33, 55, 32, 56, 32, 57, 39, 58, 37, 59, 38, 60, 37, 38, 41, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 11, top 15, bottom 18, below 42, parity any, 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, 62, 63, 64, 65 }, conformers { { x { { -23564, 10, -4 }, { 41314, 10, -4 }, { 26152, 10, -4 }, { 27031, 10, -4 }, { 66808, 10, -4 }, { 7029, 10, -3 }, { 71116, 10, -4 }, { -5861, 10, -3 }, { -59052, 10, -4 }, { -16631, 10, -4 }, { -18865, 10, -4 }, { 1412, 10, -4 }, { -32997, 10, -4 }, { -30599, 10, -4 }, { -38631, 10, -4 }, { -11793, 10, -4 }, { -7338, 10, -4 }, { -3504, 10, -3 }, { 1887, 10, -4 }, { -35821, 10, -4 }, { 7427, 10, -4 }, { -53286, 10, -4 }, { -29061, 10, -4 }, { -42886, 10, -4 }, { 15693, 10, -4 }, { -3359, 10, -4 }, { 22163, 10, -4 }, { -30927, 10, -4 }, { -44753, 10, -4 }, { 24252, 10, -4 }, { 5201, 10, -4 }, { 19006, 10, -4 }, { -38772, 10, -4 }, { 26643, 10, -4 }, { 31355, 10, -4 }, { 49504, 10, -4 }, { 40313, 10, -4 }, { 45025, 10, -4 }, { 28159, 10, -4 }, { -72886, 10, -4 }, { 64121, 10, -4 }, { -38546, 10, -4 }, { -12265, 10, -4 }, { -1831, 10, -4 }, { -3308, 10, -3 }, { -46728, 10, -4 }, { -31916, 10, -4 }, { 6528, 10, -4 }, { 5668, 10, -4 }, { 313, 10, -3 }, { -22914, 10, -4 }, { -47614, 10, -4 }, { 1995, 10, -3 }, { -14082, 10, -4 }, { -50865, 10, -4 }, { 34973, 10, -4 }, { 102, 10, -3 }, { -40316, 10, -4 }, { 19572, 10, -4 }, { 28003, 10, -4 }, { 4359, 10, -3 }, { 52111, 10, -4 }, { -76224, 10, -4 }, { -77412, 10, -4 }, { -75949, 10, -4 } }, y { { 33634, 10, -4 }, { 33765, 10, -4 }, { 39165, 10, -4 }, { 49559, 10, -4 }, { -2448, 10, -4 }, { -14381, 10, -4 }, { -2369, 10, -3 }, { -18687, 10, -4 }, { 3284, 10, -4 }, { -7358, 10, -4 }, { -17661, 10, -4 }, { -1832, 10, -3 }, { -1348, 10, -3 }, { -5653, 10, -4 }, { -8483, 10, -4 }, { -14418, 10, -4 }, { -2178, 10, -4 }, { -3573, 10, -4 }, { 8054, 10, -4 }, { -1204, 10, -4 }, { -25712, 10, -4 }, { -6987, 10, -4 }, { 9017, 10, -4 }, { -7086, 10, -4 }, { 61, 10, -2 }, { 19496, 10, -4 }, { -2282, 10, -3 }, { 18094, 10, -4 }, { 199, 10, -3 }, { 15586, 10, -4 }, { 28982, 10, -4 }, { 27027, 10, -4 }, { 14581, 10, -4 }, { -10814, 10, -4 }, { -3214, 10, -3 }, { -17445, 10, -4 }, { -8125, 10, -4 }, { -29452, 10, -4 }, { 37176, 10, -4 }, { -18818, 10, -4 }, { -14575, 10, -4 }, { -22656, 10, -4 }, { 2739, 10, -4 }, { -10487, 10, -4 }, { 9214, 10, -4 }, { -1766, 10, -4 }, { -7599, 10, -4 }, { -18169, 10, -4 }, { -36432, 10, -4 }, { -23246, 10, -4 }, { 11791, 10, -4 }, { -16853, 10, -4 }, { -272, 10, -3 }, { 2122, 10, -3 }, { -744, 10, -4 }, { 13877, 10, -4 }, { 3787, 10, -3 }, { 21552, 10, -4 }, { -3473, 10, -4 }, { -41524, 10, -4 }, { 1294, 10, -4 }, { -36771, 10, -4 }, { -11344, 10, -4 }, { -16989, 10, -4 }, { -28715, 10, -4 } }, z { { -25526, 10, -4 }, { 5471, 10, -4 }, { -9148, 10, -4 }, { 9868, 10, -4 }, { -12693, 10, -4 }, { 5147, 10, -4 }, { -14424, 10, -4 }, { 1294, 10, -3 }, { 5657, 10, -4 }, { 17249, 10, -4 }, { -4397, 10, -4 }, { 644, 10, -3 }, { -4991, 10, -4 }, { 18646, 10, -4 }, { 8157, 10, -4 }, { 6054, 10, -4 }, { 27406, 10, -4 }, { -16358, 10, -4 }, { 21381, 10, -4 }, { 32116, 10, -4 }, { -417, 10, -3 }, { 8675, 10, -4 }, { -15799, 10, -4 }, { -27344, 10, -4 }, { 218, 10, -2 }, { 15369, 10, -4 }, { -4919, 10, -4 }, { -26225, 10, -4 }, { -37769, 10, -4 }, { 16201, 10, -4 }, { 9773, 10, -4 }, { 10188, 10, -4 }, { -37212, 10, -4 }, { -1043, 10, -3 }, { -97, 10, -4 }, { -6292, 10, -4 }, { -11114, 10, -4 }, { -784, 10, -4 }, { 4216, 10, -4 }, { 13976, 10, -4 }, { -7037, 10, -4 }, { -7393, 10, -4 }, { 3585, 10, -3 }, { 31989, 10, -4 }, { 34074, 10, -4 }, { 32811, 10, -4 }, { 40105, 10, -4 }, { 15186, 10, -4 }, { -2673, 10, -4 }, { -13966, 10, -4 }, { -7285, 10, -4 }, { -27926, 10, -4 }, { 26507, 10, -4 }, { 15049, 10, -4 }, { -46321, 10, -4 }, { 16639, 10, -4 }, { 5123, 10, -4 }, { -45408, 10, -4 }, { -14205, 10, -4 }, { 424, 10, -3 }, { -15427, 10, -4 }, { 3002, 10, -4 }, { 21238, 10, -4 }, { 4182, 10, -4 }, { 17465, 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 "032D8AB500000013" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1040757, 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 { 35522, 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 { "10670039 82 16370727024037585927", "11135926 11 18056753459070340560", "11445158 3 18273502277870981951", "12166972 35 18334588931949239838", "13383661 66 16759137490852113775", "133893 2 18201995564247443059", "14040221 310 18058166117127196828", "14747281 78 17896581934947331677", "15297060 5 16878221949018363285", "15419008 47 18187089446571022717", "15439362 3 18197784512619039384", "15975801 100 16154544247398073676", "16067690 210 16298381366785871900", "20764821 26 18341895169008577060", "24771750 20 18123483923302273726", "4017518 198 16455476568916685325", "4403749 210 9222355508950139478", "44802255 64 17686326982550599960", "46194498 28 18115306803644756840", "5081480 168 18411132524263481293", "5776283 40 18191574272860251125" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 77531, 10, -2 }, { 1474, 10, -2 }, { 454, 10, -2 }, { 346, 10, -2 }, { 839, 10, -2 }, { 509, 10, -2 }, { -137, 10, -2 }, { -933, 10, -2 }, { -472, 10, -2 }, { 524, 10, -2 }, { -9, 10, -2 }, { -54, 10, -1 }, { 142, 10, -2 }, { 477, 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 { 1672936, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4282, 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 { 19, 64, 141, 108, 127, 151, 187, 73, 57, 52, 162, 28, 177, 178, 148, 24, 38, 135, 140, 96, 176, 184, 161, 111, 13, 110, 2, 105, 35, 159, 89, 164, 156, 49, 163, 60, 146, 166, 142, 107, 175, 1, 120, 101, 74, 59, 20, 65, 153, 118, 7, 94, 91, 77, 115, 138, 113, 128, 147, 88, 150, 125, 185, 17, 168, 160, 121, 155, 144, 23, 56, 97, 188, 44, 41, 50, 61, 16, 123, 189, 167, 172, 75, 131, 174, 132, 27, 170, 55, 37, 152, 190, 137, 62, 80, 84, 3, 191, 14, 31, 145, 98, 76, 179, 99, 11, 87, 53, 78, 42, 63, 112, 82, 154, 106, 69, 8, 32, 5, 100, 79, 29, 9, 18, 124, 12, 143, 158, 171, 33, 130, 103, 119, 45, 30, 114, 36, 21, 117, 81, 95, 126, 181, 169, 4, 85, 183, 139, 40, 15, 70, 39, 47, 25, 157, 102, 68, 116, 180, 122, 54, 109, 34, 72, 92, 173, 67, 86, 134, 46, 48, 186, 83, 165, 93, 26, 182, 10, 66, 43, 104, 129, 149, 22, 136, 51, 71, 6, 90, 133, 58 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "54", "1 -0.18", "10 -0.52", "11 -0.7", "12 -0.82", "13 0.53", "14 -0.04", "15 -0.12", "16 0.55", "17 0.51", "18 -0.14", "19 -0.14", "2 -0.34", "20 0.14", "21 0.51", "22 0.71", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.14", "28 0.18", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.14", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.14", "37 -0.15", "38 -0.15", "39 1.16", "4 -0.34", "40 0.28", "41 1.16", "48 0.4", "5 -0.34", "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 -0.34", "60 0.15", "61 0.15", "62 0.15", "7 -0.34", "8 -0.43", "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 { 104, 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 { "7", "1 12 donor", "1 9 acceptor", "4 10 11 12 16 cation", "6 10 11 13 14 15 16 rings", "6 18 23 24 28 29 33 rings", "6 19 25 26 30 31 32 rings", "6 27 34 35 36 37 38 rings" } } }, count { heavy-atom 41, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }