PC-Compounds ::= { { id { id cid 46902992 }, 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 }, element { s, 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, 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, 1, 1, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36 }, aid2 { 2, 3, 6, 13, 15, 29, 36, 12, 16, 14, 15, 18, 10, 23, 27, 10, 20, 33, 34, 15, 17, 37, 14, 38, 39, 40, 41, 19, 42, 43, 44, 45, 46, 20, 47, 48, 21, 22, 23, 24, 49, 25, 50, 51, 26, 52, 26, 53, 28, 29, 54, 55, 30, 31, 32, 33, 56, 34, 57, 35, 58, 59, 60, 36, 61, 62 }, order { double, double, 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, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 6, top 15, bottom 17, below 37, 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 }, conformers { { x { { 7796, 10, -4 }, { -4186, 10, -4 }, { 9797, 10, -4 }, { 36462, 10, -4 }, { 8861, 10, -4 }, { 9624, 10, -4 }, { 38534, 10, -4 }, { 34598, 10, -4 }, { 37533, 10, -4 }, { 32739, 10, -4 }, { -77623, 10, -4 }, { 21503, 10, -4 }, { 21844, 10, -4 }, { 35188, 10, -4 }, { 32847, 10, -4 }, { 5486, 10, -4 }, { 17471, 10, -4 }, { 48556, 10, -4 }, { -9149, 10, -4 }, { 42396, 10, -4 }, { -13201, 10, -4 }, { -18678, 10, -4 }, { 40618, 10, -4 }, { -26782, 10, -4 }, { -32259, 10, -4 }, { -36312, 10, -4 }, { 30359, 10, -4 }, { -50403, 10, -4 }, { 15501, 10, -4 }, { -54979, 10, -4 }, { -59421, 10, -4 }, { 682, 10, -3 }, { -6856, 10, -3 }, { -72804, 10, -4 }, { -5975, 10, -4 }, { -42, 10, -2 }, { 24884, 10, -4 }, { 21549, 10, -4 }, { 20068, 10, -4 }, { 43071, 10, -4 }, { 35426, 10, -4 }, { 11601, 10, -4 }, { 7383, 10, -4 }, { 14432, 10, -4 }, { 25862, 10, -4 }, { 9102, 10, -4 }, { 54303, 10, -4 }, { 5572, 10, -3 }, { -5882, 10, -4 }, { -1565, 10, -3 }, { 42977, 10, -4 }, { -29458, 10, -4 }, { -39322, 10, -4 }, { 35705, 10, -4 }, { 33537, 10, -4 }, { -48539, 10, -4 }, { -56497, 10, -4 }, { 936, 10, -3 }, { -72649, 10, -4 }, { -80235, 10, -4 }, { -15322, 10, -4 }, { -10866, 10, -4 } }, y { { -2846, 10, -3 }, { -21995, 10, -4 }, { -4267, 10, -3 }, { -15407, 10, -4 }, { 5004, 10, -3 }, { -24916, 10, -4 }, { -17553, 10, -4 }, { 26479, 10, -4 }, { 10226, 10, -4 }, { 22569, 10, -4 }, { 3076, 10, -4 }, { -3074, 10, -3 }, { -19856, 10, -4 }, { -2435, 10, -3 }, { -20609, 10, -4 }, { -11333, 10, -4 }, { -35299, 10, -4 }, { -7003, 10, -4 }, { -8793, 10, -4 }, { 6531, 10, -4 }, { 186, 10, -3 }, { -17089, 10, -4 }, { 16776, 10, -4 }, { 4216, 10, -4 }, { -14732, 10, -4 }, { -4081, 10, -4 }, { 39533, 10, -4 }, { -1635, 10, -4 }, { 40493, 10, -4 }, { 11301, 10, -4 }, { -12218, 10, -4 }, { 33541, 10, -4 }, { 13108, 10, -4 }, { -9359, 10, -4 }, { 39177, 10, -4 }, { 49173, 10, -4 }, { -39775, 10, -4 }, { -22196, 10, -4 }, { -914, 10, -3 }, { -22223, 10, -4 }, { -35161, 10, -4 }, { -3804, 10, -4 }, { -9996, 10, -4 }, { -26979, 10, -4 }, { -40308, 10, -4 }, { -42351, 10, -4 }, { -6779, 10, -4 }, { -9242, 10, -4 }, { 8347, 10, -4 }, { -2536, 10, -3 }, { 17919, 10, -4 }, { 12447, 10, -4 }, { -21268, 10, -4 }, { 41918, 10, -4 }, { 46756, 10, -4 }, { 20027, 10, -4 }, { -22566, 10, -4 }, { 2541, 10, -3 }, { 23008, 10, -4 }, { -17265, 10, -4 }, { 36299, 10, -4 }, { 56193, 10, -4 } }, z { { -12683, 10, -4 }, { -17702, 10, -4 }, { -14848, 10, -4 }, { 21723, 10, -4 }, { -3033, 10, -4 }, { 403, 10, -3 }, { -1274, 10, -4 }, { -2802, 10, -4 }, { -16587, 10, -4 }, { -15515, 10, -4 }, { -4527, 10, -4 }, { 11016, 10, -4 }, { -19626, 10, -4 }, { -13852, 10, -4 }, { 11132, 10, -4 }, { 8515, 10, -4 }, { 25033, 10, -4 }, { -2171, 10, -4 }, { 6219, 10, -4 }, { -4354, 10, -4 }, { -1823, 10, -4 }, { 1213, 10, -3 }, { 4601, 10, -4 }, { -3956, 10, -4 }, { 9997, 10, -4 }, { 1954, 10, -4 }, { 1581, 10, -4 }, { -256, 10, -4 }, { 4, 10, -1 }, { -2512, 10, -4 }, { -134, 10, -4 }, { 12096, 10, -4 }, { -4574, 10, -4 }, { -2303, 10, -4 }, { 9894, 10, -4 }, { 611, 10, -4 }, { 5849, 10, -4 }, { -3033, 10, -3 }, { -18498, 10, -4 }, { -21162, 10, -4 }, { -12187, 10, -4 }, { 3411, 10, -4 }, { 19219, 10, -4 }, { 31462, 10, -4 }, { 29986, 10, -4 }, { 24553, 10, -4 }, { 717, 10, -3 }, { -1015, 10, -3 }, { -6563, 10, -4 }, { 18497, 10, -4 }, { 15087, 10, -4 }, { -10525, 10, -4 }, { 15043, 10, -4 }, { 10845, 10, -4 }, { -6025, 10, -4 }, { -2456, 10, -4 }, { 1277, 10, -4 }, { 18746, 10, -4 }, { -6307, 10, -4 }, { -2379, 10, -4 }, { 14483, 10, -4 }, { -418, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CBAED000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 802007, 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 { 5077, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 17240490208892162342", "10190206 1 17976580288625640212", "10675989 125 18339646757819165416", "12107698 1 18266462010307816350", "12788726 201 18047761395026636283", "1361 2 18271525407033927205", "14117953 113 18271529779791053060", "14725015 67 18409159992430527680", "14931854 50 18337410304582336452", "15264996 151 18115305562758262161", "15328829 1 17416711140777487289", "15351339 4 18408603651836111464", "18681886 176 18342455915913067210", "19026451 147 18411136896745767554", "19315092 285 16952517001515486954", "20764821 26 17978245858750198284", "21344244 78 17971449837904213898", "23559900 14 18269000773861195223", "24771750 20 18191877927627924021", "3298306 158 18266182927210807297", "394071 54 18270975587191181923", "5109719 28 18264777734766434825", "513532 50 18060146448768284924", "5265222 85 17614293589820201989", "57527306 92 18335416864521362130" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69135, 10, -2 }, { 1343, 10, -2 }, { 65, 10, -1 }, { 164, 10, -2 }, { 2937, 10, -2 }, { 735, 10, -2 }, { -15, 10, -2 }, { -52, 10, -2 }, { 239, 10, -2 }, { -65, 10, -1 }, { -66, 10, -2 }, { -169, 10, -2 }, { -153, 10, -2 }, { -24, 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 { 1486264, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3826, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 54, 85, 214, 112, 15, 90, 49, 144, 137, 55, 101, 184, 192, 175, 155, 71, 199, 41, 223, 174, 143, 124, 159, 80, 93, 59, 178, 32, 222, 117, 193, 35, 18, 173, 110, 216, 60, 218, 148, 6, 36, 58, 165, 3, 111, 207, 75, 205, 65, 188, 169, 70, 217, 179, 161, 94, 150, 130, 29, 103, 128, 204, 23, 197, 53, 213, 135, 181, 158, 51, 185, 189, 89, 21, 63, 98, 56, 167, 157, 50, 79, 12, 195, 131, 47, 17, 106, 121, 187, 16, 219, 122, 13, 77, 37, 151, 172, 224, 160, 20, 127, 139, 100, 154, 125, 69, 8, 210, 136, 61, 196, 164, 201, 107, 212, 133, 46, 166, 221, 74, 156, 215, 68, 76, 30, 67, 138, 22, 177, 45, 38, 147, 176, 52, 42, 108, 26, 28, 211, 78, 73, 226, 206, 82, 182, 84, 72, 171, 92, 116, 87, 114, 225, 220, 95, 227, 163, 34, 198, 132, 109, 2, 102, 88, 10, 186, 209, 134, 200, 113, 202, 5, 57, 152, 140, 97, 66, 123, 162, 4, 194, 99, 126, 104, 31, 145, 119, 96, 129, 141, 7, 149, 203, 120, 146, 180, 11, 39, 170, 153, 183, 48, 40, 33, 19, 191, 81, 27, 168, 44, 83, 115, 43, 14, 190, 64, 24, 118, 142, 208, 105, 9, 91, 25, 86 } } } } }, 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 1.33", "10 -0.42", "11 -0.62", "12 0.42", "13 0.11", "14 0.3", "15 0.57", "16 0.5", "18 0.48", "19 -0.14", "2 -0.65", "20 0.05", "21 -0.15", "22 -0.15", "23 -0.3", "24 -0.15", "25 -0.15", "27 0.44", "29 -0.04", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.16", "34 0.16", "35 -0.15", "36 -0.01", "4 -0.57", "49 0.15", "5 -0.28", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.85", "60 0.15", "61 0.15", "62 0.15", "7 -0.66", "8 0.31", "9 -0.23" } }, { 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 { 8, 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 { "10", "1 11 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 5 29 32 35 36 rings", "5 8 9 10 20 23 rings", "6 11 28 30 31 33 34 rings", "6 19 21 22 24 25 26 rings", "7 1 6 7 12 13 14 15 rings" } } }, count { heavy-atom 36, 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 } } }