PC-Compounds ::= { { id { id cid 54687870 }, 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 }, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 14, 45, 11, 17, 23, 28, 7, 8, 11, 17, 21, 42, 9, 29, 30, 10, 15, 13, 31, 32, 14, 16, 12, 14, 17, 18, 33, 34, 19, 35, 20, 36, 37, 38, 39, 20, 40, 41, 22, 43, 44, 23, 24, 25, 26, 46, 27, 47, 27, 48, 49, 50, 51, 52 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -753, 10, -3 }, { 17294, 10, -4 }, { -8901, 10, -4 }, { -4295, 10, -3 }, { 28729, 10, -4 }, { -17535, 10, -4 }, { 41545, 10, -4 }, { 2834, 10, -3 }, { 50203, 10, -4 }, { 16077, 10, -4 }, { 17284, 10, -4 }, { 4272, 10, -4 }, { 63514, 10, -4 }, { 3833, 10, -4 }, { 39952, 10, -4 }, { 15724, 10, -4 }, { -7999, 10, -4 }, { 71662, 10, -4 }, { 39427, 10, -4 }, { 2731, 10, -3 }, { -30406, 10, -4 }, { -4061, 10, -3 }, { -46412, 10, -4 }, { -44276, 10, -4 }, { -55879, 10, -4 }, { -53744, 10, -4 }, { -59546, 10, -4 }, { -49379, 10, -4 }, { 46729, 10, -4 }, { 3968, 10, -3 }, { 52194, 10, -4 }, { 44649, 10, -4 }, { 61671, 10, -4 }, { 69307, 10, -4 }, { 49705, 10, -4 }, { 6411, 10, -4 }, { 73938, 10, -4 }, { 81133, 10, -4 }, { 66249, 10, -4 }, { 48486, 10, -4 }, { 2684, 10, -3 }, { -15613, 10, -4 }, { -33661, 10, -4 }, { -29182, 10, -4 }, { -15066, 10, -4 }, { -39834, 10, -4 }, { -60804, 10, -4 }, { -56596, 10, -4 }, { -66916, 10, -4 }, { -46904, 10, -4 }, { -60186, 10, -4 }, { -45438, 10, -4 } }, y { { -14589, 10, -4 }, { 2337, 10, -3 }, { 2338, 10, -3 }, { -11023, 10, -4 }, { 3504, 10, -4 }, { 8354, 10, -4 }, { 9425, 10, -4 }, { -10256, 10, -4 }, { 12817, 10, -4 }, { -16, 10, -1 }, { 11478, 10, -4 }, { 5134, 10, -4 }, { 19268, 10, -4 }, { -7806, 10, -4 }, { -18214, 10, -4 }, { -29565, 10, -4 }, { 13352, 10, -4 }, { 23086, 10, -4 }, { -31635, 10, -4 }, { -37315, 10, -4 }, { 14632, 10, -4 }, { 976, 10, -3 }, { -2849, 10, -4 }, { 18, 10, -1 }, { -7219, 10, -4 }, { 13629, 10, -4 }, { 1019, 10, -4 }, { -23739, 10, -4 }, { 2871, 10, -4 }, { 18673, 10, -4 }, { 3966, 10, -4 }, { 19731, 10, -4 }, { 2824, 10, -3 }, { 12321, 10, -4 }, { -14405, 10, -4 }, { -34366, 10, -4 }, { 14283, 10, -4 }, { 27664, 10, -4 }, { 30278, 10, -4 }, { -37624, 10, -4 }, { -47759, 10, -4 }, { -96, 10, -4 }, { 12475, 10, -4 }, { 25507, 10, -4 }, { -8461, 10, -4 }, { 27843, 10, -4 }, { -16872, 10, -4 }, { 20041, 10, -4 }, { -2373, 10, -4 }, { -29951, 10, -4 }, { -22735, 10, -4 }, { -28898, 10, -4 } }, z { { 6118, 10, -4 }, { -868, 10, -3 }, { 5269, 10, -4 }, { -14145, 10, -4 }, { -5188, 10, -4 }, { -10331, 10, -4 }, { -8991, 10, -4 }, { -1358, 10, -4 }, { 3097, 10, -4 }, { 2332, 10, -4 }, { -5417, 10, -4 }, { -1462, 10, -4 }, { -828, 10, -4 }, { 221, 10, -3 }, { -1186, 10, -4 }, { 6108, 10, -4 }, { -1707, 10, -4 }, { 1143, 10, -3 }, { 258, 10, -3 }, { 6231, 10, -4 }, { -12307, 10, -4 }, { -2431, 10, -4 }, { -3807, 10, -4 }, { 8211, 10, -4 }, { 5456, 10, -4 }, { 17475, 10, -4 }, { 16098, 10, -4 }, { -14778, 10, -4 }, { -16084, 10, -4 }, { -14589, 10, -4 }, { 9226, 10, -4 }, { 9573, 10, -4 }, { -685, 10, -3 }, { -7018, 10, -4 }, { -4034, 10, -4 }, { 9029, 10, -4 }, { 17526, 10, -4 }, { 8408, 10, -4 }, { 1766, 10, -3 }, { 2628, 10, -4 }, { 9166, 10, -4 }, { -1564, 10, -3 }, { -22547, 10, -4 }, { -11613, 10, -4 }, { 5969, 10, -4 }, { 9429, 10, -4 }, { 5036, 10, -4 }, { 25764, 10, -4 }, { 2332, 10, -3 }, { -6103, 10, -4 }, { -16257, 10, -4 }, { -23596, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342787E00000001" }, { 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 { 806161, 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 { 45696, 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 { "10835480 77 18261385603803681773", "10906281 52 18188783867615714604", "11135926 11 18409724058763845942", "12107183 9 17834967373722632281", "12422481 6 17557983940260133959", "12596602 18 17918280848007255705", "12730499 353 18335428946053102762", "12788726 201 17345765079147704073", "13073987 5 18410863127114647657", "13631057 29 18199179779984347791", "13726171 33 17561092431187292625", "14394314 77 18342746208932371425", "146900 427 18272370867146272664", "14765038 42 18272382970522199427", "14790565 3 18191874637487965100", "14849402 71 18127130990424531928", "15064981 113 12685079411386851595", "15250474 111 18342731919333402431", "15537594 2 18412552015787677975", "16110190 28 18270684169412867787", "16126227 98 18266461104381180648", "16994733 274 16558463193258097144", "17913733 40 18410015446588535168", "19377110 9 18413101754010201208", "20511986 3 18339924823266277369", "21033648 29 17095239181980113927", "21054139 6 18339354292178399542", "21315763 178 18413389847615982333", "21623969 137 18113907064896278697", "221490 88 18115591422384339607", "22149856 69 18189077346936802185", "22224240 67 18339357569850700552", "22393880 68 17314788491019146271", "23559900 14 17975121050951300162", "24771293 8 18341611585873304956", "3737641 26 18336270028860446749", "4093350 32 17346320372160574390", "4340502 62 18410013243623804748", "5104073 3 18189617146457413177", "5758199 1 18341054107491382240" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54279, 10, -2 }, { 1583, 10, -2 }, { 364, 10, -2 }, { 126, 10, -2 }, { 94, 10, -2 }, { 269, 10, -2 }, { 7, 10, -2 }, { -578, 10, -2 }, { 374, 10, -2 }, { -446, 10, -2 }, { 47, 10, -2 }, { 162, 10, -2 }, { -15, 10, -2 }, { -123, 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 { 1160494, 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 { 2993, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 86, 60, 112, 90, 13, 4, 103, 95, 91, 87, 49, 55, 82, 15, 81, 65, 18, 74, 12, 106, 48, 28, 62, 17, 111, 102, 98, 54, 75, 76, 27, 68, 6, 61, 44, 43, 88, 84, 96, 97, 66, 10, 63, 78, 14, 24, 69, 50, 7, 19, 105, 67, 80, 83, 16, 101, 26, 64, 99, 104, 47, 36, 85, 38, 23, 51, 94, 100, 29, 92, 42, 109, 72, 108, 46, 93, 30, 33, 57, 56, 20, 39, 110, 41, 53, 45, 37, 31, 8, 2, 77, 35, 71, 52, 21, 25, 9, 89, 40, 11, 59, 73, 32, 79, 34, 22, 58, 3, 5, 70, 107 } } } } }, 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 { "35", "1 -0.53", "10 0.03", "11 0.62", "12 0.03", "14 0.05", "15 -0.15", "16 -0.15", "17 0.62", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.44", "22 -0.14", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "3 -0.57", "35 0.15", "36 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.37", "45 0.45", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "6 -0.73", "7 0.3", "8 0.12" } }, { 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 { 8, 10, 0 } }, { 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 { "9", "1 1 donor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 22 23 24 25 26 27 rings", "6 5 8 10 11 12 14 rings", "6 8 10 15 16 19 20 rings" } } }, count { heavy-atom 28, 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 7 } } }