PC-Compounds ::= { { id { id cid 53301257 }, 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 }, element { cl, o, o, o, o, 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, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 27, 18, 30, 16, 18, 29, 32, 8, 9, 16, 8, 10, 12, 18, 11, 33, 14, 15, 34, 13, 35, 36, 13, 22, 17, 23, 24, 19, 37, 38, 20, 39, 40, 17, 25, 21, 41, 42, 21, 43, 44, 45, 46, 26, 47, 28, 48, 27, 49, 29, 50, 27, 51, 29, 52, 31, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, double, double, single, single, single, single, single, single, single, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 12, bottom 10, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 7, bottom 11, below 33, parity clockwise, 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 }, conformers { { x { { -1155, 10, -4 }, { -20398, 10, -4 }, { 13765, 10, -4 }, { -864, 10, -4 }, { -3322, 10, -3 }, { 14251, 10, -4 }, { -7516, 10, -4 }, { 757, 10, -3 }, { 28167, 10, -4 }, { -13245, 10, -4 }, { 7054, 10, -4 }, { -14267, 10, -4 }, { -4817, 10, -4 }, { 36942, 10, -4 }, { 30259, 10, -4 }, { 7964, 10, -4 }, { -6766, 10, -4 }, { -893, 10, -3 }, { 51659, 10, -4 }, { 44985, 10, -4 }, { 53717, 10, -4 }, { 16458, 10, -4 }, { -28306, 10, -4 }, { -7528, 10, -4 }, { -1319, 10, -3 }, { 13763, 10, -4 }, { 1859, 10, -4 }, { -34648, 10, -4 }, { -2708, 10, -3 }, { -23004, 10, -4 }, { -35995, 10, -4 }, { -47484, 10, -4 }, { 12796, 10, -4 }, { 31274, 10, -4 }, { -11494, 10, -4 }, { -23858, 10, -4 }, { 34141, 10, -4 }, { 364, 10, -2 }, { 24472, 10, -4 }, { 26665, 10, -4 }, { 57563, 10, -4 }, { 55403, 10, -4 }, { 48341, 10, -4 }, { 46205, 10, -4 }, { 51331, 10, -4 }, { 64261, 10, -4 }, { 25939, 10, -4 }, { -34557, 10, -4 }, { -16756, 10, -4 }, { -7471, 10, -4 }, { 21136, 10, -4 }, { -45488, 10, -4 }, { -23794, 10, -4 }, { -14798, 10, -4 }, { -38301, 10, -4 }, { -35418, 10, -4 }, { -44264, 10, -4 }, { -51223, 10, -4 }, { -51823, 10, -4 }, { -50671, 10, -4 } }, y { { -60238, 10, -4 }, { 2596, 10, -4 }, { 20077, 10, -4 }, { 1451, 10, -3 }, { 22916, 10, -4 }, { 5219, 10, -4 }, { -2557, 10, -4 }, { -5282, 10, -4 }, { 7613, 10, -4 }, { -16822, 10, -4 }, { -18738, 10, -4 }, { 4403, 10, -4 }, { -25333, 10, -4 }, { 4307, 10, -4 }, { 22056, 10, -4 }, { 12393, 10, -4 }, { 10975, 10, -4 }, { 5955, 10, -4 }, { 7284, 10, -4 }, { 25019, 10, -4 }, { 2168, 10, -3 }, { -24929, 10, -4 }, { 4703, 10, -4 }, { -38136, 10, -4 }, { 17113, 10, -4 }, { -37791, 10, -4 }, { -44354, 10, -4 }, { 10828, 10, -4 }, { 16941, 10, -4 }, { 9962, 10, -4 }, { 509, 10, -3 }, { 22539, 10, -4 }, { -665, 10, -3 }, { 1019, 10, -4 }, { -20065, 10, -4 }, { -18031, 10, -4 }, { 1008, 10, -3 }, { -6054, 10, -4 }, { 23908, 10, -4 }, { 29303, 10, -4 }, { 5458, 10, -4 }, { 408, 10, -4 }, { 19175, 10, -4 }, { 35587, 10, -4 }, { 28527, 10, -4 }, { 23271, 10, -4 }, { -20629, 10, -4 }, { 155, 10, -4 }, { -43116, 10, -4 }, { 22184, 10, -4 }, { -42725, 10, -4 }, { 10461, 10, -4 }, { 2063, 10, -3 }, { 8408, 10, -4 }, { 10523, 10, -4 }, { -561, 10, -3 }, { 6408, 10, -4 }, { 12269, 10, -4 }, { 2795, 10, -3 }, { 27748, 10, -4 } }, z { { -14382, 10, -4 }, { 29465, 10, -4 }, { -1759, 10, -3 }, { 26285, 10, -4 }, { -33531, 10, -4 }, { 191, 10, -4 }, { 10554, 10, -4 }, { 7759, 10, -4 }, { 3165, 10, -4 }, { 13327, 10, -4 }, { 93, 10, -3 }, { -1184, 10, -4 }, { 4316, 10, -4 }, { -8937, 10, -4 }, { 7781, 10, -4 }, { -9938, 10, -4 }, { -11062, 10, -4 }, { 22901, 10, -4 }, { -6189, 10, -4 }, { 10494, 10, -4 }, { -1568, 10, -4 }, { -7153, 10, -4 }, { -2237, 10, -4 }, { -223, 10, -4 }, { -21943, 10, -4 }, { -11905, 10, -4 }, { -8456, 10, -4 }, { -13052, 10, -4 }, { -22963, 10, -4 }, { 41455, 10, -4 }, { 47511, 10, -4 }, { -3382, 10, -3 }, { 17334, 10, -4 }, { 11373, 10, -4 }, { 23666, 10, -4 }, { 11024, 10, -4 }, { -17794, 10, -4 }, { -11983, 10, -4 }, { 16914, 10, -4 }, { 399, 10, -4 }, { -15242, 10, -4 }, { 1496, 10, -4 }, { 19151, 10, -4 }, { 13125, 10, -4 }, { -98, 10, -2 }, { 958, 10, -4 }, { -9598, 10, -4 }, { 5405, 10, -4 }, { 2586, 10, -4 }, { -29682, 10, -4 }, { -18199, 10, -4 }, { -13072, 10, -4 }, { 39083, 10, -4 }, { 48547, 10, -4 }, { 56716, 10, -4 }, { 49765, 10, -4 }, { 40455, 10, -4 }, { -34541, 10, -4 }, { -25342, 10, -4 }, { -42908, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D500900000001" }, { 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 { 99055, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40903, 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 { "10721379 63 17910093734124105741", "11421498 54 17060048233969076877", "11443803 9 17681231664413495245", "11488393 25 18118954794305256975", "11552529 35 17770231771300670490", "11578080 2 17393368374752766909", "11582403 64 17605809508917364328", "12156800 1 16823271887929811703", "12160290 23 17906478841035930538", "12422481 6 17970657235668991331", "12633046 712 17843703277484922492", "12788726 201 17682086092511986590", "13004483 165 17399778897421351254", "133893 2 18053946143448173778", "14863182 85 17331462748163828475", "15219462 58 17334837029216690793", "15324884 4 18041291976051348804", "15328829 1 17200793294298948009", "15878777 1 10716054299902676187", "16114785 44 17678445592506910496", "17980427 23 14232575313622953119", "17980427 26 17771093534306927104", "19319366 153 17558577749310360778", "20600515 1 17408821259061985831", "20602899 9 18343011216444552382", "22182313 1 17896620413052706918", "23419403 2 17684403592345304107", "23559900 14 17400318328292447221", "238 59 18192981630747843254", "27425 322 17416434045644655376", "3552219 110 16971972160264586216", "376196 1 17678994055177063476", "44802255 64 18260832644302192254", "46194498 28 17830710094722047981", "469060 322 17607255538649117634", "57527585 21 16771273763003261424", "59444896 2 16235544294100556207", "59755656 520 17915206639714093304", "70251023 43 17691105055840394661" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63196, 10, -2 }, { 721, 10, -2 }, { 548, 10, -2 }, { 397, 10, -2 }, { 696, 10, -2 }, { 1252, 10, -2 }, { -333, 10, -2 }, { -878, 10, -2 }, { 193, 10, -2 }, { 46, 10, -2 }, { 289, 10, -2 }, { -782, 10, -2 }, { -396, 10, -2 }, { 194, 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 { 137943, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3451, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 11, 10, 5, 12, 4, 6, 8, 7, 3, 2 } } } } }, 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 { "32", "1 -0.18", "10 0.14", "11 -0.14", "12 -0.14", "13 -0.14", "16 0.54", "17 0.09", "18 0.66", "2 -0.43", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.18", "28 -0.15", "29 0.08", "3 -0.57", "30 0.28", "32 0.28", "4 -0.57", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "6 -0.66", "7 0.2", "8 0.44", "9 0.3" } }, { 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 { 66, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 7 8 10 11 13 rings", "6 11 13 22 24 26 27 rings", "6 12 17 23 25 28 29 rings", "6 6 7 8 12 16 17 rings", "6 9 14 15 19 20 21 rings" } } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }