PC-Compound ::= { id { id cid 4435570 }, 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 }, element { o, o, o, o, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 19, 21, 21, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 23, 31, 17, 27, 30, 20, 8, 17, 36, 16, 20, 42, 8, 9, 32, 33, 34, 35, 13, 14, 12, 15, 24, 15, 18, 20, 19, 25, 21, 37, 22, 38, 39, 17, 26, 19, 40, 41, 23, 43, 23, 44, 45, 46, 47, 48, 49, 50, 27, 51, 28, 29, 52, 30, 53, 54, 55, 56, 57 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single } }, stereo { planar { left 16, ltop 6, lbottom 17, right 26, rtop 27, rbottom 51, parity any, type planar } }, 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 }, conformers { { x { { -38507, 10, -4 }, { 24825, 10, -4 }, { 48075, 10, -4 }, { -3134, 10, -4 }, { 22493, 10, -4 }, { 6811, 10, -4 }, { 1778, 10, -3 }, { 25096, 10, -4 }, { 2773, 10, -4 }, { -40349, 10, -4 }, { -17306, 10, -4 }, { -42448, 10, -4 }, { -3761, 10, -4 }, { -4564, 10, -4 }, { -27777, 10, -4 }, { 19803, 10, -4 }, { 22581, 10, -4 }, { -19404, 10, -4 }, { -31976, 10, -4 }, { -3904, 10, -4 }, { -17633, 10, -4 }, { -18438, 10, -4 }, { -24972, 10, -4 }, { -51403, 10, -4 }, { -55817, 10, -4 }, { 30396, 10, -4 }, { 43922, 10, -4 }, { 54375, 10, -4 }, { 65676, 10, -4 }, { 61325, 10, -4 }, { -44538, 10, -4 }, { 20579, 10, -4 }, { 21093, 10, -4 }, { 35913, 10, -4 }, { 22332, 10, -4 }, { 21354, 10, -4 }, { 1828, 10, -4 }, { 417, 10, -4 }, { -26148, 10, -4 }, { -11641, 10, -4 }, { -33463, 10, -4 }, { 5352, 10, -4 }, { -22062, 10, -4 }, { -241, 10, -2 }, { -48111, 10, -4 }, { -55021, 10, -4 }, { -59699, 10, -4 }, { -58759, 10, -4 }, { -63407, 10, -4 }, { -55767, 10, -4 }, { 28689, 10, -4 }, { 53993, 10, -4 }, { 75734, 10, -4 }, { 66147, 10, -4 }, { -43017, 10, -4 }, { -41195, 10, -4 }, { -55327, 10, -4 } }, y { { 28823, 10, -4 }, { -685, 10, -4 }, { -8055, 10, -4 }, { -162, 10, -4 }, { 10397, 10, -4 }, { -17724, 10, -4 }, { 34503, 10, -4 }, { 23672, 10, -4 }, { 32991, 10, -4 }, { -19765, 10, -4 }, { -16622, 10, -4 }, { -27766, 10, -4 }, { 25361, 10, -4 }, { 39221, 10, -4 }, { -14195, 10, -4 }, { -13609, 10, -4 }, { -82, 10, -3 }, { -24623, 10, -4 }, { -30196, 10, -4 }, { -10704, 10, -4 }, { 23959, 10, -4 }, { 37823, 10, -4 }, { 30192, 10, -4 }, { -17039, 10, -4 }, { -33843, 10, -4 }, { -20212, 10, -4 }, { -15772, 10, -4 }, { -18405, 10, -4 }, { -11887, 10, -4 }, { -5736, 10, -4 }, { 2088, 10, -3 }, { 44371, 10, -4 }, { 34383, 10, -4 }, { 25269, 10, -4 }, { 24094, 10, -4 }, { 9229, 10, -4 }, { 20473, 10, -4 }, { 45172, 10, -4 }, { -7993, 10, -4 }, { -26496, 10, -4 }, { -36345, 10, -4 }, { -26574, 10, -4 }, { 1788, 10, -3 }, { 42694, 10, -4 }, { -10595, 10, -4 }, { -26363, 10, -4 }, { -11917, 10, -4 }, { -40508, 10, -4 }, { -26054, 10, -4 }, { -39821, 10, -4 }, { -29296, 10, -4 }, { -24276, 10, -4 }, { -11694, 10, -4 }, { 342, 10, -4 }, { 25249, 10, -4 }, { 10461, 10, -4 }, { 20863, 10, -4 } }, z { { -1924, 10, -4 }, { 19395, 10, -4 }, { 6584, 10, -4 }, { 10357, 10, -4 }, { -806, 10, -4 }, { -1195, 10, -4 }, { -3614, 10, -4 }, { 4275, 10, -4 }, { -3163, 10, -4 }, { 8144, 10, -4 }, { 1598, 10, -4 }, { -3087, 10, -4 }, { -1284, 10, -3 }, { 6931, 10, -4 }, { 10487, 10, -4 }, { -17, 10, -4 }, { 731, 10, -3 }, { -9634, 10, -4 }, { -11975, 10, -4 }, { 4095, 10, -4 }, { -12421, 10, -4 }, { 7349, 10, -4 }, { -2328, 10, -4 }, { 1781, 10, -3 }, { -5806, 10, -4 }, { -5043, 10, -4 }, { -38, 10, -2 }, { -12345, 10, -4 }, { -6859, 10, -4 }, { 4649, 10, -4 }, { -12128, 10, -4 }, { 282, 10, -4 }, { -14081, 10, -4 }, { 3616, 10, -4 }, { 14872, 10, -4 }, { -10836, 10, -4 }, { -20776, 10, -4 }, { 14539, 10, -4 }, { 1927, 10, -3 }, { -1699, 10, -3 }, { -20813, 10, -4 }, { -5957, 10, -4 }, { -20236, 10, -4 }, { 15241, 10, -4 }, { 26036, 10, -4 }, { 22262, 10, -4 }, { 1283, 10, -3 }, { 2367, 10, -4 }, { -7069, 10, -4 }, { -14988, 10, -4 }, { -10781, 10, -4 }, { -21416, 10, -4 }, { -10799, 10, -4 }, { 12164, 10, -4 }, { -22055, 10, -4 }, { -1162, 10, -3 }, { -10257, 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 "0043AE7200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 895838, 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 { 45679, 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 { "10119406 146 17619355299611083254", "10675989 125 17758973893298817764", "1100329 8 18410008798127334357", "11513181 2 18269557319684977900", "11578080 2 17702643562621724552", "12107698 1 18335137626294301754", "12156800 1 18051166659520021709", "12422481 6 18264791960025556705", "12788726 201 18260544502787749514", "14117953 113 18342461422624863871", "15420108 30 16756886803703937752", "15876981 60 18261401043883654399", "15968369 153 18130212835838764252", "17492 54 17970895671248388037", "1813 80 18338796818393105066", "19319366 153 17460598004690552442", "20764821 26 18410301314974132045", "20775530 9 18261109703366940889", "21133410 90 17346591994150278641", "21641784 216 18041860462460175910", "244849 19 17488438855272357288", "3052486 1 18261392205167629402", "3380486 145 18193577596035624200", "4144715 1 17972319784015477139", "469060 322 16805612421159316190", "484989 97 18334289882435612093", "5171179 24 18341043129011635249", "6700243 42 17843717446138381942", "70251023 43 18337390543042239850", "7237137 82 18335147466565043420" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60453, 10, -2 }, { 1227, 10, -2 }, { 584, 10, -2 }, { 131, 10, -2 }, { 971, 10, -2 }, { 526, 10, -2 }, { 15, 10, -2 }, { -1199, 10, -2 }, { -71, 10, -2 }, { -556, 10, -2 }, { -98, 10, -2 }, { -62, 10, -2 }, { -13, 10, -2 }, { 96, 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 { 1299049, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3334, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 115, 144, 135, 75, 126, 58, 113, 80, 73, 177, 190, 161, 114, 90, 124, 174, 9, 98, 147, 146, 43, 104, 137, 183, 28, 17, 85, 36, 164, 172, 46, 21, 32, 82, 148, 4, 20, 111, 151, 51, 120, 118, 185, 107, 125, 47, 167, 105, 49, 127, 123, 150, 175, 69, 157, 41, 42, 156, 155, 191, 160, 6, 141, 15, 7, 103, 133, 171, 116, 68, 38, 89, 139, 178, 134, 108, 67, 110, 81, 88, 71, 95, 102, 122, 132, 186, 77, 22, 18, 129, 138, 37, 25, 131, 162, 92, 13, 158, 100, 117, 87, 97, 65, 56, 130, 72, 33, 163, 14, 34, 64, 54, 159, 27, 52, 10, 142, 154, 16, 181, 78, 30, 187, 145, 53, 8, 165, 39, 149, 168, 31, 61, 94, 3, 66, 109, 143, 23, 106, 93, 63, 189, 166, 45, 40, 169, 182, 86, 48, 12, 5, 60, 35, 179, 128, 55, 136, 184, 188, 62, 26, 83, 180, 112, 153, 2, 29, 70, 119, 101, 50, 24, 170, 121, 57, 19, 11, 91, 173, 76, 140, 176, 44, 96, 152, 74, 59, 99, 79, 84 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "44", "1 -0.36", "10 -0.14", "11 0.09", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.12", "17 0.62", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.54", "21 -0.15", "22 -0.15", "23 0.08", "24 0.14", "25 0.14", "26 -0.11", "27 0.09", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.01", "31 0.28", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "5 -0.73", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.54", "7 0.14", "8 0.3", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 3 27 28 29 30 rings", "6 10 11 12 15 18 19 rings", "6 9 13 14 21 22 23 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } }