PC-Compound ::= { id { id cid 9960789 }, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, element { cl, s, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 30, 31, 31, 32, 32, 32, 33, 34, 34, 35, 35, 36, 36, 39, 39, 39, 41, 41, 41, 42, 42, 42, 43, 43, 43 }, aid2 { 38, 20, 22, 25, 41, 29, 33, 42, 37, 43, 40, 79, 40, 21, 22, 22, 29, 59, 24, 26, 32, 13, 14, 18, 44, 15, 45, 46, 16, 47, 48, 17, 49, 50, 17, 51, 52, 53, 54, 19, 55, 56, 20, 57, 58, 21, 23, 25, 27, 29, 30, 34, 28, 31, 33, 60, 30, 35, 61, 36, 39, 40, 62, 63, 38, 38, 65, 37, 64, 37, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, order { single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { -62597, 10, -4 }, { -9054, 10, -4 }, { -28799, 10, -4 }, { 19804, 10, -4 }, { -52454, 10, -4 }, { 89157, 10, -4 }, { 4603, 10, -3 }, { 48318, 10, -4 }, { -7378, 10, -4 }, { 13253, 10, -4 }, { 4746, 10, -3 }, { -5657, 10, -3 }, { -60734, 10, -4 }, { -67354, 10, -4 }, { -74398, 10, -4 }, { -81008, 10, -4 }, { -85073, 10, -4 }, { -43134, 10, -4 }, { -36739, 10, -4 }, { -2357, 10, -3 }, { -20709, 10, -4 }, { -314, 10, -4 }, { -30793, 10, -4 }, { 36736, 10, -4 }, { -34552, 10, -4 }, { 59152, 10, -4 }, { -36862, 10, -4 }, { 55669, 10, -4 }, { 22688, 10, -4 }, { 41495, 10, -4 }, { 72409, 10, -4 }, { 46425, 10, -4 }, { -4669, 10, -3 }, { -4438, 10, -3 }, { 65903, 10, -4 }, { 82388, 10, -4 }, { 79208, 10, -4 }, { -50449, 10, -4 }, { 76444, 10, -4 }, { 47071, 10, -4 }, { -17126, 10, -4 }, { -64124, 10, -4 }, { 85254, 10, -4 }, { -5553, 10, -3 }, { -53288, 10, -4 }, { -61049, 10, -4 }, { -68093, 10, -4 }, { -64775, 10, -4 }, { -77317, 10, -4 }, { -73731, 10, -4 }, { -80729, 10, -4 }, { -88558, 10, -4 }, { -86757, 10, -4 }, { -94569, 10, -4 }, { -44353, 10, -4 }, { -36322, 10, -4 }, { -35243, 10, -4 }, { -43335, 10, -4 }, { 16613, 10, -4 }, { -33984, 10, -4 }, { 3556, 10, -3 }, { 53939, 10, -4 }, { 36912, 10, -4 }, { 62827, 10, -4 }, { -47267, 10, -4 }, { 92839, 10, -4 }, { 73656, 10, -4 }, { 72453, 10, -4 }, { 87344, 10, -4 }, { -12967, 10, -4 }, { -9535, 10, -4 }, { -19744, 10, -4 }, { -67914, 10, -4 }, { -61655, 10, -4 }, { -71929, 10, -4 }, { 80458, 10, -4 }, { 79073, 10, -4 }, { 94403, 10, -4 }, { 46412, 10, -4 } }, y { { -43983, 10, -4 }, { 19695, 10, -4 }, { -19239, 10, -4 }, { -14169, 10, -4 }, { -25054, 10, -4 }, { 29114, 10, -4 }, { -41979, 10, -4 }, { -2482, 10, -3 }, { -5138, 10, -4 }, { 7263, 10, -4 }, { -6224, 10, -4 }, { 29775, 10, -4 }, { 39583, 10, -4 }, { 1907, 10, -3 }, { 45785, 10, -4 }, { 25305, 10, -4 }, { 35115, 10, -4 }, { 23307, 10, -4 }, { 1717, 10, -3 }, { 10604, 10, -4 }, { -2326, 10, -4 }, { 5732, 10, -4 }, { -12415, 10, -4 }, { 1892, 10, -4 }, { -20572, 10, -4 }, { 1016, 10, -4 }, { -13993, 10, -4 }, { 14186, 10, -4 }, { -2567, 10, -4 }, { 14588, 10, -4 }, { -3043, 10, -4 }, { -20378, 10, -4 }, { -23728, 10, -4 }, { -30308, 10, -4 }, { 23792, 10, -4 }, { 666, 10, -3 }, { 19876, 10, -4 }, { -31886, 10, -4 }, { -17043, 10, -4 }, { -28849, 10, -4 }, { -27012, 10, -4 }, { -17268, 10, -4 }, { 42464, 10, -4 }, { 35559, 10, -4 }, { 4758, 10, -3 }, { 34391, 10, -4 }, { 12658, 10, -4 }, { 12546, 10, -4 }, { 52232, 10, -4 }, { 52186, 10, -4 }, { 30515, 10, -4 }, { 17408, 10, -4 }, { 2964, 10, -3 }, { 39892, 10, -4 }, { 1579, 10, -3 }, { 30906, 10, -4 }, { 249, 10, -2 }, { 969, 10, -3 }, { 16564, 10, -4 }, { -7691, 10, -4 }, { 23311, 10, -4 }, { -23311, 10, -4 }, { -22175, 10, -4 }, { 33899, 10, -4 }, { -36619, 10, -4 }, { 3967, 10, -4 }, { -19606, 10, -4 }, { -24232, 10, -4 }, { -18173, 10, -4 }, { -23878, 10, -4 }, { -25518, 10, -4 }, { -37622, 10, -4 }, { -19917, 10, -4 }, { -6602, 10, -4 }, { -19321, 10, -4 }, { 43054, 10, -4 }, { 46832, 10, -4 }, { 48453, 10, -4 }, { -47777, 10, -4 } }, z { { -3126, 10, -4 }, { 8719, 10, -4 }, { 25337, 10, -4 }, { -3765, 10, -4 }, { -24159, 10, -4 }, { -2495, 10, -4 }, { -4399, 10, -4 }, { -19168, 10, -4 }, { 1734, 10, -4 }, { 2812, 10, -4 }, { 1785, 10, -4 }, { 2017, 10, -4 }, { -9028, 10, -4 }, { 4167, 10, -4 }, { -6201, 10, -4 }, { 697, 10, -3 }, { -3983, 10, -4 }, { -1297, 10, -4 }, { 11145, 10, -4 }, { 7856, 10, -4 }, { 4005, 10, -4 }, { 391, 10, -3 }, { 237, 10, -3 }, { -778, 10, -4 }, { 13043, 10, -4 }, { 1155, 10, -4 }, { -1009, 10, -3 }, { -1922, 10, -4 }, { -922, 10, -4 }, { -311, 10, -3 }, { 3054, 10, -4 }, { 4713, 10, -4 }, { -11875, 10, -4 }, { 11255, 10, -4 }, { -3175, 10, -4 }, { 1765, 10, -4 }, { -1303, 10, -4 }, { -1204, 10, -4 }, { 6345, 10, -4 }, { -77, 10, -2 }, { 2789, 10, -3 }, { -26704, 10, -4 }, { -5641, 10, -4 }, { 11301, 10, -4 }, { -9956, 10, -4 }, { -18694, 10, -4 }, { -4712, 10, -4 }, { 12574, 10, -4 }, { -14567, 10, -4 }, { 2683, 10, -4 }, { 1662, 10, -3 }, { 7823, 10, -4 }, { -1334, 10, -3 }, { -1322, 10, -4 }, { -9191, 10, -4 }, { -5349, 10, -4 }, { 18791, 10, -4 }, { 15667, 10, -4 }, { 5162, 10, -4 }, { -18482, 10, -4 }, { -5503, 10, -4 }, { 11981, 10, -4 }, { 9808, 10, -4 }, { -557, 10, -3 }, { 1963, 10, -3 }, { 317, 10, -3 }, { 16605, 10, -4 }, { -834, 10, -4 }, { 5801, 10, -4 }, { 37505, 10, -4 }, { 20157, 10, -4 }, { 28515, 10, -4 }, { -36613, 10, -4 }, { -26646, 10, -4 }, { -19312, 10, -4 }, { -15471, 10, -4 }, { 2276, 10, -4 }, { -6202, 10, -4 }, { -12302, 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 "0097FD5500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1200788, 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 { 71199, 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 { "10050765 1 18411420579399302918", "10190206 1 18337377306923100869", "10677351 14 18411429414679280852", "12373685 5 18410002213778705562", "13150687 139 18196089942341917045", "14118638 360 18342458175139256910", "14340393 91 18058433452944806197", "14856354 85 15266513970277375895", "15064986 266 18333456451624732107", "15347591 1 18411139117333867934", "1577012 14 18408042931782683728", "19301676 85 18197783198200368323", "19315958 150 18338241461746586681", "24771293 8 17968660527666283476", "4073 2 18334018306720202314", "4403749 210 18271242824256327938", "44880568 143 18409452496666703742", "4567818 161 18187083996622710541", "4625314 4 18412265004882874716", "4874694 18 18342171116836572930", "57527295 17 18339910594171734691", "6086070 43 17561075925586049272", "99344 41 18411135814598508126" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 84048, 10, -2 }, { 2943, 10, -2 }, { 615, 10, -2 }, { 156, 10, -2 }, { 2943, 10, -2 }, { 82, 10, -2 }, { -2, 10, -2 }, { 2204, 10, -2 }, { -579, 10, -2 }, { -903, 10, -2 }, { -103, 10, -2 }, { -266, 10, -2 }, { -157, 10, -2 }, { -75, 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 { 179102, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4747, 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, 15, 11, 19, 27, 12, 3, 5, 9, 20, 24, 7, 14, 4, 17, 16, 21, 8, 23, 18, 13, 25, 2, 6, 26, 10, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "42", "1 -0.18", "10 -0.49", "11 0.05", "19 0.18", "2 -0.08", "20 -0.14", "21 0.17", "22 0.44", "23 0.05", "24 -0.24", "25 0.08", "26 -0.15", "27 -0.15", "29 0.71", "3 -0.36", "30 -0.15", "31 -0.14", "32 0.32", "33 0.08", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.08", "38 0.18", "39 0.14", "4 -0.57", "40 0.66", "41 0.28", "42 0.28", "43 0.28", "5 -0.36", "59 0.37", "6 -0.36", "60 0.15", "61 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.65", "79 0.5", "8 -0.57", "9 -0.57" } }, { 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 { 132, 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 { "14", "1 10 donor", "1 11 cation", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 40 anion", "5 11 24 26 28 30 rings", "5 2 9 20 21 22 rings", "6 12 13 14 15 16 17 rings", "6 23 25 27 33 34 38 rings", "6 26 28 31 35 36 37 rings" } } }, count { heavy-atom 43, 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 3 } }