PC-Compounds ::= { { id { id cid 24980576 }, 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 }, element { 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, 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, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 18, 18, 19, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 16, 20, 9, 23, 24, 7, 16, 28, 14, 20, 42, 7, 8, 15, 12, 13, 19, 11, 18, 11, 20, 21, 27, 17, 29, 17, 30, 16, 31, 32, 33, 34, 35, 36, 22, 37, 38, 39, 40, 22, 41, 43, 25, 44, 26, 45, 26, 46, 47 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { -18471, 10, -4 }, { 8743, 10, -4 }, { 58753, 10, -4 }, { -3456, 10, -3 }, { 1023, 10, -4 }, { -58396, 10, -4 }, { -4633, 10, -3 }, { -69877, 10, -4 }, { 47195, 10, -4 }, { 23395, 10, -4 }, { 3505, 10, -3 }, { -45745, 10, -4 }, { -69292, 10, -4 }, { -12116, 10, -4 }, { -59073, 10, -4 }, { -21875, 10, -4 }, { -57226, 10, -4 }, { 47685, 10, -4 }, { -82924, 10, -4 }, { 10729, 10, -4 }, { 23885, 10, -4 }, { 3603, 10, -3 }, { 71211, 10, -4 }, { 59502, 10, -4 }, { 80046, 10, -4 }, { 72638, 10, -4 }, { 34189, 10, -4 }, { -35515, 10, -4 }, { -3684, 10, -3 }, { -78137, 10, -4 }, { -15442, 10, -4 }, { -11616, 10, -4 }, { -56221, 10, -4 }, { -52272, 10, -4 }, { -68924, 10, -4 }, { -56784, 10, -4 }, { 56764, 10, -4 }, { -86164, 10, -4 }, { -82223, 10, -4 }, { -9086, 10, -3 }, { 15011, 10, -4 }, { 3168, 10, -4 }, { 36393, 10, -4 }, { 73334, 10, -4 }, { 5106, 10, -3 }, { 90662, 10, -4 }, { 76454, 10, -4 } }, y { { -10649, 10, -4 }, { 13484, 10, -4 }, { 3048, 10, -4 }, { 3401, 10, -4 }, { -17, 10, -2 }, { 6682, 10, -4 }, { 294, 10, -4 }, { 3466, 10, -4 }, { -3701, 10, -4 }, { -3684, 10, -4 }, { 3127, 10, -4 }, { -9308, 10, -4 }, { -6136, 10, -4 }, { 4098, 10, -4 }, { 16992, 10, -4 }, { -2081, 10, -4 }, { -12524, 10, -4 }, { -17343, 10, -4 }, { 10152, 10, -4 }, { 3432, 10, -4 }, { -17325, 10, -4 }, { -24155, 10, -4 }, { -2585, 10, -4 }, { 16388, 10, -4 }, { 7311, 10, -4 }, { 19315, 10, -4 }, { 13736, 10, -4 }, { 10454, 10, -4 }, { -14713, 10, -4 }, { -8765, 10, -4 }, { 2062, 10, -4 }, { 14912, 10, -4 }, { 12544, 10, -4 }, { 25277, 10, -4 }, { 21452, 10, -4 }, { -2, 10, 0 }, { -23259, 10, -4 }, { 8151, 10, -4 }, { 20949, 10, -4 }, { 6443, 10, -4 }, { -2308, 10, -3 }, { -967, 10, -3 }, { -34793, 10, -4 }, { -13003, 10, -4 }, { 23124, 10, -4 }, { 6015, 10, -4 }, { 29035, 10, -4 } }, z { { -2669, 10, -4 }, { -2082, 10, -4 }, { -3344, 10, -4 }, { 7107, 10, -4 }, { 13651, 10, -4 }, { 2748, 10, -4 }, { -111, 10, -4 }, { -4491, 10, -4 }, { 134, 10, -4 }, { 4279, 10, -4 }, { 77, 10, -3 }, { -10212, 10, -4 }, { -14592, 10, -4 }, { 15271, 10, -4 }, { 13576, 10, -4 }, { 5422, 10, -4 }, { -17453, 10, -4 }, { 3005, 10, -4 }, { -1633, 10, -4 }, { 4969, 10, -4 }, { 715, 10, -3 }, { 6514, 10, -4 }, { -4293, 10, -4 }, { -6393, 10, -4 }, { -7997, 10, -4 }, { -9327, 10, -4 }, { -1304, 10, -4 }, { 14362, 10, -4 }, { -13063, 10, -4 }, { -20332, 10, -4 }, { 25496, 10, -4 }, { 13645, 10, -4 }, { 23177, 10, -4 }, { 11301, 10, -4 }, { 1508, 10, -3 }, { -25321, 10, -4 }, { 2686, 10, -4 }, { 8634, 10, -4 }, { -3319, 10, -4 }, { -822, 10, -3 }, { 9614, 10, -4 }, { 19548, 10, -4 }, { 868, 10, -3 }, { -2387, 10, -4 }, { -6398, 10, -4 }, { -9568, 10, -4 }, { -12121, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017D2C6000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 817244, 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 { 40596, 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 { "10 15 13984668065977246150", "10299344 5 18272369763350070927", "10595046 47 18339643343356055385", "10835480 77 18113622304628256858", "11315181 36 17203610406946823003", "11524674 6 14333121992923666245", "11646440 116 16153429441259497732", "11761917 142 14997103797024012607", "12144603 126 18271814497531531521", "12236239 1 18272932704365547482", "12838862 33 18261950865177358804", "13668630 136 16415479371891049141", "13782708 43 13398639320650252896", "14117953 113 18040444304774859396", "14251764 18 18343017787997683863", "14294032 229 16987456209067482905", "15183329 4 18343862208527321081", "15276724 80 18334290925179339365", "15352257 5 15554454010913415708", "15439362 3 18050005794944973508", "1577012 14 18341610391734304667", "16993438 75 18044101373963482618", "1754911 235 18342462560612148276", "18335252 114 18333449859725710660", "18335252 98 18114189661645781835", "18681886 176 17489581294386190722", "195137 175 18272375248303357241", "20157964 124 18040434378778598002", "2026 5 14476140890908675772", "20554085 129 15791728620604539000", "21150785 3 18343302573866730469", "21756936 100 14418132946290893057", "220451 1 18059856143180720131", "23081809 10 18342454811910722139", "23516275 137 17986976088618435431", "23522609 53 18129682810556086569", "23559900 14 18337387265765778905", "23576562 1 18128532863258981709", "246663 6 13398636056675581020", "255183 451 18053951654799108830", "3004659 81 17703785937985950441", "33532 11 12175626161580883292", "335352 9 17846491518945537929", "4073 2 18041002855780345563", "4325135 7 18410293606056188940", "504579 68 18201720656281229876", "5385378 56 13551458251414584864", "57634706 306 18042403715899766300", "58902169 19 18340767134945737124", "6328613 192 18411139155608239287", "636775 72 15357965739107949511", "9953998 17 14996288020591308425" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50839, 10, -2 }, { 265, 10, -1 }, { 178, 10, -2 }, { 127, 10, -2 }, { 419, 10, -2 }, { 3, 10, -1 }, { -6, 10, -2 }, { -807, 10, -2 }, { -961, 10, -2 }, { -192, 10, -2 }, { 3, 10, -2 }, { 138, 10, -2 }, { 4, 10, -2 }, { -295, 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 { 1100815, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2788, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 40, 31, 185, 162, 143, 43, 37, 229, 96, 91, 182, 94, 5, 144, 85, 55, 221, 152, 219, 82, 97, 175, 199, 76, 36, 230, 205, 38, 49, 237, 3, 130, 141, 168, 90, 79, 201, 190, 51, 66, 114, 84, 64, 254, 247, 120, 163, 71, 240, 200, 154, 67, 158, 115, 222, 149, 147, 136, 191, 209, 68, 193, 42, 52, 26, 206, 124, 220, 213, 88, 16, 9, 242, 134, 72, 202, 218, 121, 18, 63, 39, 146, 171, 236, 233, 48, 178, 20, 104, 203, 153, 110, 180, 28, 6, 227, 125, 176, 131, 204, 128, 23, 29, 212, 172, 107, 59, 150, 60, 246, 238, 47, 46, 126, 87, 127, 12, 165, 103, 241, 106, 111, 252, 135, 2, 13, 93, 61, 223, 15, 232, 86, 132, 197, 166, 11, 118, 56, 231, 243, 217, 105, 215, 8, 57, 117, 177, 248, 244, 228, 169, 50, 116, 137, 235, 7, 245, 21, 27, 210, 1, 102, 65, 62, 33, 151, 207, 160, 196, 81, 155, 142, 187, 45, 239, 183, 41, 253, 157, 73, 140, 44, 249, 69, 148, 32, 25, 208, 170, 108, 99, 186, 98, 225, 92, 95, 19, 22, 188, 181, 129, 184, 83, 34, 53, 174, 161, 138, 250, 100, 17, 119, 54, 122, 30, 164, 159, 192, 156, 234, 78, 198, 14, 179, 35, 70, 123, 214, 194, 226, 173, 167, 139, 24, 58, 112, 211, 133, 74, 10, 189, 75, 101, 145, 80, 224, 113, 89, 251, 109, 77, 195, 216 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 0.09", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.36", "15 0.14", "16 0.57", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.57", "20 0.54", "21 -0.15", "22 -0.15", "23 -0.3", "24 -0.3", "25 -0.15", "26 -0.15", "27 0.15", "28 0.37", "29 0.15", "3 0.33", "30 0.15", "36 0.15", "37 0.15", "4 -0.55", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.73", "6 -0.14", "7 0.12", "8 -0.14", "9 -0.02" } }, { 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 { 7, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 5 donor", "5 3 23 24 25 26 rings", "6 6 7 8 12 13 17 rings", "6 9 10 11 18 21 22 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }