PC-Compounds ::= { { id { id cid 72678376 }, 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 }, element { f, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 30, 17, 22, 54, 27, 33, 9, 10, 20, 11, 13, 17, 14, 21, 48, 9, 10, 11, 12, 34, 35, 36, 37, 38, 39, 14, 16, 14, 22, 40, 17, 18, 19, 41, 21, 23, 19, 42, 43, 44, 45, 24, 46, 47, 25, 49, 50, 26, 51, 28, 29, 27, 52, 27, 53, 30, 55, 31, 56, 32, 32, 57, 58, 59, 60, 61 }, order { 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, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 14, bottom 22, below 40, 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 }, conformers { { x { { 53891, 10, -4 }, { 10542, 10, -4 }, { -44467, 10, -4 }, { -4121, 10, -3 }, { 1996, 10, -3 }, { -7819, 10, -4 }, { -33635, 10, -4 }, { 156, 10, -4 }, { 7186, 10, -4 }, { 12466, 10, -4 }, { -1003, 10, -4 }, { -1334, 10, -3 }, { -21944, 10, -4 }, { -22879, 10, -4 }, { -8057, 10, -4 }, { -18069, 10, -4 }, { -931, 10, -4 }, { -7709, 10, -4 }, { 83, 10, -4 }, { 2737, 10, -3 }, { -30976, 10, -4 }, { -31489, 10, -4 }, { -12964, 10, -4 }, { 40216, 10, -4 }, { -38992, 10, -4 }, { -20877, 10, -4 }, { -33713, 10, -4 }, { 41124, 10, -4 }, { 5121, 10, -3 }, { 53023, 10, -4 }, { 63109, 10, -4 }, { 64017, 10, -4 }, { -54282, 10, -4 }, { 3883, 10, -4 }, { 711, 10, -3 }, { 10914, 10, -4 }, { 16601, 10, -4 }, { 8826, 10, -4 }, { -7044, 10, -4 }, { -24558, 10, -4 }, { -17065, 10, -4 }, { -2154, 10, -4 }, { -16575, 10, -4 }, { -3555, 10, -4 }, { 1088, 10, -3 }, { 29962, 10, -4 }, { 21434, 10, -4 }, { -42178, 10, -4 }, { -31797, 10, -4 }, { -28584, 10, -4 }, { -2941, 10, -4 }, { -48847, 10, -4 }, { -16851, 10, -4 }, { -50362, 10, -4 }, { 3264, 10, -3 }, { 50628, 10, -4 }, { 71668, 10, -4 }, { 7328, 10, -3 }, { -58839, 10, -4 }, { -60644, 10, -4 }, { -53917, 10, -4 } }, y { { 19427, 10, -4 }, { -40453, 10, -4 }, { -29421, 10, -4 }, { 46971, 10, -4 }, { 2306, 10, -4 }, { -26531, 10, -4 }, { -956, 10, -4 }, { -4211, 10, -4 }, { 4457, 10, -4 }, { -684, 10, -4 }, { -18984, 10, -4 }, { 1106, 10, -4 }, { -22878, 10, -4 }, { -7991, 10, -4 }, { -44349, 10, -4 }, { 14179, 10, -4 }, { -36991, 10, -4 }, { -38682, 10, -4 }, { -51071, 10, -4 }, { 14794, 10, -4 }, { 12566, 10, -4 }, { -29101, 10, -4 }, { 27285, 10, -4 }, { 12928, 10, -4 }, { 23362, 10, -4 }, { 38166, 10, -4 }, { 36215, 10, -4 }, { 17132, 10, -4 }, { 6989, 10, -4 }, { 15397, 10, -4 }, { 5252, 10, -4 }, { 9458, 10, -4 }, { 44314, 10, -4 }, { 14855, 10, -4 }, { 302, 10, -4 }, { 7759, 10, -4 }, { -8981, 10, -4 }, { -23307, 10, -4 }, { -19929, 10, -4 }, { -26472, 10, -4 }, { -49561, 10, -4 }, { -29547, 10, -4 }, { -39755, 10, -4 }, { -6048, 10, -3 }, { -50244, 10, -4 }, { 18483, 10, -4 }, { 22842, 10, -4 }, { -5027, 10, -4 }, { -23488, 10, -4 }, { -39426, 10, -4 }, { 29153, 10, -4 }, { 2118, 10, -3 }, { 48226, 10, -4 }, { -33468, 10, -4 }, { 21767, 10, -4 }, { 3672, 10, -4 }, { 626, 10, -4 }, { 8107, 10, -4 }, { 53977, 10, -4 }, { 3959, 10, -3 }, { 38565, 10, -4 } }, z { { -26701, 10, -4 }, { 1735, 10, -4 }, { 6917, 10, -4 }, { -8224, 10, -4 }, { 15302, 10, -4 }, { 5364, 10, -4 }, { -2458, 10, -4 }, { 11707, 10, -4 }, { 22503, 10, -4 }, { 2884, 10, -4 }, { 16061, 10, -4 }, { 6096, 10, -4 }, { 2381, 10, -4 }, { 2179, 10, -4 }, { -11849, 10, -4 }, { 3301, 10, -4 }, { -957, 10, -4 }, { -25639, 10, -4 }, { -22382, 10, -4 }, { 1401, 10, -3 }, { -1934, 10, -4 }, { 12553, 10, -4 }, { 4379, 10, -4 }, { 6383, 10, -4 }, { -5843, 10, -4 }, { 494, 10, -4 }, { -4502, 10, -4 }, { -6887, 10, -4 }, { 12586, 10, -4 }, { -13955, 10, -4 }, { 5517, 10, -4 }, { -7752, 10, -4 }, { -13268, 10, -4 }, { 23316, 10, -4 }, { 32646, 10, -4 }, { -3958, 10, -4 }, { -2951, 10, -4 }, { 18214, 10, -4 }, { 25165, 10, -4 }, { -7621, 10, -4 }, { -8762, 10, -4 }, { -27385, 10, -4 }, { -31768, 10, -4 }, { -2634, 10, -3 }, { -22237, 10, -4 }, { 24031, 10, -4 }, { 9454, 10, -4 }, { -601, 10, -3 }, { 21957, 10, -4 }, { 14781, 10, -4 }, { 8089, 10, -4 }, { -9766, 10, -4 }, { 1394, 10, -4 }, { 13507, 10, -4 }, { -11848, 10, -4 }, { 22919, 10, -4 }, { 10344, 10, -4 }, { -13258, 10, -4 }, { -1567, 10, -3 }, { -5706, 10, -4 }, { -22584, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454FBE800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 950852, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6108, 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 { "11049842 53 18052524492293321608", "11477941 20 17689452889597051500", "11621639 307 17314808497531622924", "12160290 23 17901626592926581793", "12788726 201 18116157860083158272", "13617811 41 18264209299560047015", "13690498 29 18124610927479759716", "14114206 34 17754152491206803066", "14114211 68 18197784289154632801", "14117953 113 18126278878220053007", "14910302 57 17843120565885240578", "14955137 171 17757559929576469915", "15064981 113 18338511933787245284", "15163728 17 18263933145989858500", "15297060 5 18341892931420651048", "15439362 3 18048593716622987368", "15775530 1 18195823864396246963", "16988056 13 16893973328864801852", "16994733 274 14130434755316097487", "19315092 285 13397778317636826686", "20642791 239 17618800054322068939", "21033650 10 18115612434129340024", "21716022 299 17196565603407848960", "23559900 14 17838599077296881257", "24771750 20 18124036732410654559", "3298306 158 18272651230043191790", "4017518 198 17985818247820300398", "4394409 98 18124894361004633022", "44062 13 17985272017752127310", "46194498 28 17689986844067689549", "497634 4 16588863632792899394", "508706 21 18129947905149717054", "53794403 172 17904477412119521573", "6700243 42 17910147851292167356", "9981440 41 18336546023506302249" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6393, 10, -1 }, { 1134, 10, -2 }, { 732, 10, -2 }, { 193, 10, -2 }, { 1666, 10, -2 }, { 52, 10, -1 }, { 69, 10, -2 }, { -1386, 10, -2 }, { 369, 10, -2 }, { -988, 10, -2 }, { 455, 10, -2 }, { 121, 10, -2 }, { 1, 10, 0 }, { 129, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1406322, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3503, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 70, 46, 60, 53, 23, 25, 68, 21, 61, 69, 62, 57, 20, 67, 64, 11, 41, 58, 30, 16, 44, 66, 48, 43, 27, 59, 7, 75, 74, 45, 54, 29, 8, 63, 47, 15, 65, 39, 17, 72, 33, 38, 40, 34, 19, 51, 50, 73, 22, 31, 9, 35, 18, 49, 56, 14, 36, 12, 55, 28, 2, 24, 52, 32, 71, 10, 3, 37, 26, 4, 42, 6, 13, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "46", "1 -0.19", "10 0.21", "11 0.3", "12 -0.16", "13 0.48", "14 -0.33", "15 -0.1", "17 0.63", "18 -0.2", "19 -0.2", "2 -0.57", "20 0.41", "21 -0.15", "22 0.28", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.19", "31 -0.15", "32 -0.15", "33 0.28", "4 -0.36", "41 0.1", "42 0.1", "43 0.1", "44 0.1", "45 0.1", "48 0.27", "5 -0.69", "51 0.15", "52 0.15", "53 0.15", "54 0.4", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.66", "7 0.03", "8 0.16", "9 0.21" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 78, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "4 5 8 9 10 rings", "5 7 12 14 16 21 rings", "6 16 21 23 25 26 27 rings", "6 24 28 29 30 31 32 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 33, 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 1 } } }