PC-Compounds ::= { { id { id cid 44202001 }, 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 }, element { s, f, f, f, o, 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, 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, 1, 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 8, 9, 12, 30, 35, 35, 35, 15, 22, 20, 24, 62, 32, 16, 18, 20, 17, 26, 29, 32, 63, 15, 16, 19, 36, 17, 37, 38, 39, 40, 41, 24, 25, 42, 43, 44, 45, 21, 23, 46, 47, 23, 28, 27, 48, 49, 50, 51, 52, 53, 54, 55, 29, 56, 31, 57, 31, 58, 59, 60, 61, 33, 34, 64, 65, 35, 66, 67 }, order { double, double, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 15, top 19, bottom 16, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 17, bottom 14, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 11, top 25, bottom 24, below 42, 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, 62, 63, 64, 65, 66, 67 }, conformers { { x { { -30054, 10, -4 }, { 91274, 10, -4 }, { 85874, 10, -4 }, { 79353, 10, -4 }, { -18218, 10, -4 }, { -13019, 10, -4 }, { -44217, 10, -4 }, { -403, 10, -2 }, { -1842, 10, -3 }, { 43794, 10, -4 }, { -32144, 10, -4 }, { -37279, 10, -4 }, { 34141, 10, -4 }, { -40591, 10, -4 }, { -26949, 10, -4 }, { -39246, 10, -4 }, { -28506, 10, -4 }, { -39978, 10, -4 }, { -48027, 10, -4 }, { -18672, 10, -4 }, { -1044, 10, -3 }, { -5383, 10, -4 }, { -1194, 10, -4 }, { -34204, 10, -4 }, { -40453, 10, -4 }, { -48461, 10, -4 }, { 12073, 10, -4 }, { 3615, 10, -4 }, { 20977, 10, -4 }, { -24201, 10, -4 }, { 16769, 10, -4 }, { 44487, 10, -4 }, { 57349, 10, -4 }, { 68828, 10, -4 }, { 81421, 10, -4 }, { -4695, 10, -3 }, { -22668, 10, -4 }, { -49212, 10, -4 }, { -34532, 10, -4 }, { -32172, 10, -4 }, { -18777, 10, -4 }, { -50299, 10, -4 }, { -42133, 10, -4 }, { -50445, 10, -4 }, { -5752, 10, -3 }, { -16241, 10, -4 }, { -4493, 10, -4 }, { -2559, 10, -3 }, { -31199, 10, -4 }, { -30916, 10, -4 }, { -43635, 10, -4 }, { -47713, 10, -4 }, { -54026, 10, -4 }, { -55551, 10, -4 }, { -44696, 10, -4 }, { 15471, 10, -4 }, { 473, 10, -4 }, { -1896, 10, -3 }, { -1728, 10, -3 }, { -32688, 10, -4 }, { 23096, 10, -4 }, { -40255, 10, -4 }, { 36438, 10, -4 }, { 6008, 10, -3 }, { 55294, 10, -4 }, { 70904, 10, -4 }, { 65934, 10, -4 } }, y { { 28968, 10, -4 }, { 10729, 10, -4 }, { -8994, 10, -4 }, { -275, 10, -3 }, { 196, 10, -4 }, { -29466, 10, -4 }, { -9215, 10, -4 }, { 30168, 10, -4 }, { 20609, 10, -4 }, { 14762, 10, -4 }, { -2259, 10, -3 }, { 24618, 10, -4 }, { -6326, 10, -4 }, { -2532, 10, -4 }, { 4761, 10, -4 }, { -17903, 10, -4 }, { 19961, 10, -4 }, { -22593, 10, -4 }, { 941, 10, -4 }, { -26234, 10, -4 }, { -26041, 10, -4 }, { -1649, 10, -4 }, { -1415, 10, -3 }, { -12659, 10, -4 }, { -36658, 10, -4 }, { 33132, 10, -4 }, { -15495, 10, -4 }, { 9006, 10, -4 }, { -4767, 10, -4 }, { 45384, 10, -4 }, { 745, 10, -3 }, { 3169, 10, -4 }, { -269, 10, -3 }, { 7368, 10, -4 }, { 1488, 10, -4 }, { 631, 10, -4 }, { 2295, 10, -4 }, { -2251, 10, -3 }, { -21693, 10, -4 }, { 2295, 10, -3 }, { 24908, 10, -4 }, { -19691, 10, -4 }, { -184, 10, -3 }, { 11539, 10, -4 }, { -4509, 10, -4 }, { -26789, 10, -4 }, { -35285, 10, -4 }, { -1662, 10, -3 }, { -3385, 10, -4 }, { -40091, 10, -4 }, { -43914, 10, -4 }, { -37079, 10, -4 }, { 3743, 10, -3 }, { 27093, 10, -4 }, { 41256, 10, -4 }, { -25057, 10, -4 }, { 18524, 10, -4 }, { 4907, 10, -3 }, { 44992, 10, -4 }, { 5189, 10, -3 }, { 16151, 10, -4 }, { -2776, 10, -4 }, { -15553, 10, -4 }, { -11425, 10, -4 }, { -6148, 10, -4 }, { 10776, 10, -4 }, { 16237, 10, -4 } }, z { { 13985, 10, -4 }, { 7904, 10, -4 }, { 33, 10, -3 }, { 20222, 10, -4 }, { -21447, 10, -4 }, { 11768, 10, -4 }, { 32536, 10, -4 }, { 24187, 10, -4 }, { 16268, 10, -4 }, { -8111, 10, -4 }, { 636, 10, -4 }, { -1049, 10, -4 }, { -4125, 10, -4 }, { -12179, 10, -4 }, { -10941, 10, -4 }, { -11357, 10, -4 }, { -1191, 10, -3 }, { 12967, 10, -4 }, { -25158, 10, -4 }, { 1248, 10, -4 }, { -1151, 10, -3 }, { -16944, 10, -4 }, { -12137, 10, -4 }, { 23028, 10, -4 }, { 18796, 10, -4 }, { -597, 10, -3 }, { -7751, 10, -4 }, { -17981, 10, -4 }, { -8482, 10, -4 }, { 10351, 10, -4 }, { -1367, 10, -3 }, { -4168, 10, -4 }, { 1491, 10, -4 }, { 1599, 10, -4 }, { 7574, 10, -4 }, { -3812, 10, -4 }, { -1171, 10, -4 }, { -1126, 10, -3 }, { -20422, 10, -4 }, { -21791, 10, -4 }, { -11112, 10, -4 }, { 10625, 10, -4 }, { -33963, 10, -4 }, { -25985, 10, -4 }, { -25687, 10, -4 }, { -20689, 10, -4 }, { -11501, 10, -4 }, { 28485, 10, -4 }, { 18138, 10, -4 }, { 2289, 10, -3 }, { 11225, 10, -4 }, { 26996, 10, -4 }, { 2409, 10, -4 }, { -11666, 10, -4 }, { -12253, 10, -4 }, { -3811, 10, -4 }, { -22167, 10, -4 }, { 19202, 10, -4 }, { 1928, 10, -4 }, { 8195, 10, -4 }, { -14707, 10, -4 }, { 38651, 10, -4 }, { -491, 10, -4 }, { -4548, 10, -4 }, { 11692, 10, -4 }, { -8612, 10, -4 }, { 736, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02A2781100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 983997, 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 { 45693, 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 { "10554248 39 14189581832792735564", "11007060 377 18115298973855819878", "11315181 36 18334286596094443492", "11456790 92 17971213641116400403", "11524674 6 14851599960422686672", "12655364 131 17973427828835688234", "12717326 25 16081923720596720538", "13726171 33 17486214414918364297", "13782708 43 15285628899286655824", "14068700 675 17970069044409535879", "15021287 119 16950001435650588940", "15338160 23 18341896281826885656", "15361156 5 15285357315129356054", "15513586 35 18056490670985002376", "15799311 1 17022901230036968770", "16112460 7 18188485749498736210", "328310 18 13973966471727347848", "392239 28 18269566085797786677", "44249763 50 9511180686590605870", "44802255 64 16773504534661931780", "460360 51 18261408714742711214", "4616759 239 18261658368564896490", "469060 322 17632584881250275639", "484985 159 14779554521442549457", "5104073 3 18335700495461151882", "58260988 114 16370735854637910155", "9981440 41 18271242721267056847" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65215, 10, -2 }, { 1788, 10, -2 }, { 43, 10, -1 }, { 249, 10, -2 }, { 6262, 10, -2 }, { 22, 10, -1 }, { 103, 10, -2 }, { 299, 10, -2 }, { 77, 10, -1 }, { -886, 10, -2 }, { 246, 10, -2 }, { -357, 10, -2 }, { -15, 10, -2 }, { 59, 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 { 1325761, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3819, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 110, 67, 8, 43, 92, 81, 94, 116, 64, 112, 83, 87, 29, 74, 62, 66, 119, 31, 76, 27, 20, 105, 41, 118, 73, 44, 86, 114, 56, 117, 107, 40, 52, 15, 14, 77, 106, 53, 123, 84, 125, 34, 38, 89, 75, 85, 98, 22, 9, 50, 78, 57, 17, 13, 63, 12, 120, 72, 19, 101, 48, 104, 21, 115, 65, 5, 90, 2, 124, 35, 99, 93, 103, 69, 11, 47, 79, 49, 58, 70, 109, 42, 102, 71, 100, 18, 39, 91, 36, 54, 51, 55, 30, 37, 97, 28, 60, 80, 6, 111, 108, 23, 46, 45, 16, 59, 122, 82, 121, 33, 88, 32, 96, 68, 95, 25, 10, 26, 113, 24, 61, 7, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.33", "10 -0.57", "11 -0.66", "12 -0.85", "13 -0.55", "15 0.28", "16 0.3", "17 0.36", "18 0.3", "2 -0.34", "20 0.57", "21 0.2", "22 0.08", "23 -0.14", "24 0.28", "26 0.36", "27 -0.15", "28 -0.15", "29 0.12", "3 -0.34", "30 0.11", "31 -0.15", "32 0.57", "33 0.06", "35 1.02", "4 -0.34", "5 -0.36", "56 0.15", "57 0.15", "6 -0.57", "61 0.15", "62 0.4", "63 0.37", "7 -0.68", "8 -0.65", "9 -0.65" } }, { 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 { 112, 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 { "9", "1 10 acceptor", "1 13 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "6 22 23 27 28 29 31 rings" } } }, count { heavy-atom 35, 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 4 } } }