PC-Compounds ::= { { id { id cid 70578189 }, 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 }, element { o, o, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 19, 45, 19, 4, 5, 10, 20, 7, 21, 22, 8, 23, 24, 9, 15, 16, 17, 18, 19, 25, 11, 12, 13, 14, 26, 27, 28, 13, 29, 14, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 10, below 20, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 18, bottom 19, below 25, 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 }, conformers { { x { { -46711, 10, -4 }, { -24577, 10, -4 }, { -21261, 10, -4 }, { -26125, 10, -4 }, { -8963, 10, -4 }, { 41068, 10, -4 }, { -38445, 10, -4 }, { 4088, 10, -4 }, { 28195, 10, -4 }, { -32303, 10, -4 }, { 8482, 10, -4 }, { 11748, 10, -4 }, { 20537, 10, -4 }, { 23802, 10, -4 }, { 408, 10, -2 }, { 53057, 10, -4 }, { 44971, 10, -4 }, { -42808, 10, -4 }, { -35555, 10, -4 }, { -18441, 10, -4 }, { -2845, 10, -3 }, { -17938, 10, -4 }, { -7896, 10, -4 }, { -10482, 10, -4 }, { -46747, 10, -4 }, { -36182, 10, -4 }, { -40646, 10, -4 }, { -28529, 10, -4 }, { 2649, 10, -4 }, { 8416, 10, -4 }, { 2348, 10, -3 }, { 2956, 10, -3 }, { 32572, 10, -4 }, { 39458, 10, -4 }, { 50149, 10, -4 }, { 5204, 10, -3 }, { 53784, 10, -4 }, { 62559, 10, -4 }, { 4613, 10, -3 }, { 37475, 10, -4 }, { 54526, 10, -4 }, { -34889, 10, -4 }, { -4534, 10, -3 }, { -51629, 10, -4 }, { -44808, 10, -4 } }, y { { 17032, 10, -4 }, { 18848, 10, -4 }, { -13473, 10, -4 }, { -4126, 10, -4 }, { -21721, 10, -4 }, { 7343, 10, -4 }, { 4464, 10, -4 }, { -14153, 10, -4 }, { -161, 10, -4 }, { -23098, 10, -4 }, { -692, 10, -3 }, { -14388, 10, -4 }, { 76, 10, -4 }, { -7393, 10, -4 }, { 18116, 10, -4 }, { -2211, 10, -4 }, { 15067, 10, -4 }, { 12655, 10, -4 }, { 14044, 10, -4 }, { -7421, 10, -4 }, { -10213, 10, -4 }, { 2558, 10, -4 }, { -30614, 10, -4 }, { -25672, 10, -4 }, { -2053, 10, -4 }, { -28924, 10, -4 }, { -17746, 10, -4 }, { -30117, 10, -4 }, { -6711, 10, -4 }, { -19961, 10, -4 }, { 5518, 10, -4 }, { -7738, 10, -4 }, { 25191, 10, -4 }, { 13635, 10, -4 }, { 23833, 10, -4 }, { -7225, 10, -4 }, { -9992, 10, -4 }, { 3252, 10, -4 }, { 8255, 10, -4 }, { 22638, 10, -4 }, { 20312, 10, -4 }, { 19502, 10, -4 }, { 6124, 10, -4 }, { 18716, 10, -4 }, { 2332, 10, -3 } }, z { { -1311, 10, -3 }, { -8467, 10, -4 }, { -2433, 10, -4 }, { 8917, 10, -4 }, { 2049, 10, -4 }, { -308, 10, -4 }, { 5475, 10, -4 }, { 1444, 10, -4 }, { 311, 10, -4 }, { -6962, 10, -4 }, { 12531, 10, -4 }, { -10212, 10, -4 }, { 11966, 10, -4 }, { -10779, 10, -4 }, { -1159, 10, -3 }, { -3213, 10, -4 }, { 1273, 10, -3 }, { 17613, 10, -4 }, { -5963, 10, -4 }, { -11138, 10, -4 }, { 17756, 10, -4 }, { 11827, 10, -4 }, { -4314, 10, -4 }, { 12182, 10, -4 }, { 2553, 10, -4 }, { 1462, 10, -4 }, { -11588, 10, -4 }, { -1448, 10, -3 }, { 21698, 10, -4 }, { -18927, 10, -4 }, { 2087, 10, -3 }, { -19983, 10, -4 }, { -1002, 10, -3 }, { -21496, 10, -4 }, { -11869, 10, -4 }, { -12901, 10, -4 }, { 4477, 10, -4 }, { -3385, 10, -4 }, { 21241, 10, -4 }, { 15311, 10, -4 }, { 11502, 10, -4 }, { 20852, 10, -4 }, { 26027, 10, -4 }, { 15274, 10, -4 }, { -20395, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434F00D00000001" }, { 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 { 50465, 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 { 4086, 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 { "10498660 4 18411131420804896293", "10646746 165 18413109489546909818", "11046707 91 10592049054639011723", "11543360 7 13183021839163673130", "12403259 415 17845659273824966730", "12596602 18 15864080896390372004", "12670546 56 18261942046891705274", "12892183 10 16805326565569093139", "13103583 49 14562533942369549997", "14123255 352 18408321085852583468", "1420 369 9439399146795201577", "14251758 9 18338227173155141346", "14251764 30 13541313161105172781", "14341114 328 16661232285663299641", "14957384 54 17967520255732783437", "15209294 21 17967527973931348014", "15342168 16 18199760133408931641", "17834072 32 18335699425370515653", "18186145 218 18271537420131605958", "193927 3 9511458952540593169", "200 152 15554456188815391850", "20261772 1 18186241727448759204", "20281475 54 10663833970273286174", "20645477 56 18341341049608032795", "20645477 70 16773533160940530190", "20681677 155 10015321121316390271", "21503847 285 17749112210146750876", "21709351 56 18201721790780142494", "21713013 43 13973666327166110969", "21864079 5 18040716978187284157", "22646028 28 9727634998840136411", "231179 274 18410293597155030898", "23227448 37 18336267933275102469", "23402539 116 18412259554279212726", "23402655 69 16629970910647734163", "23557571 272 18271816768867357583", "23559900 14 17988651740460430118", "25 1 17988648458282125706", "27216 239 18186524306674780297", "2838139 119 18060417980363162801", "3268164 11 18129655434698025607", "4028521 119 18342174457988774273", "469060 322 18115318894510471699", "5104073 3 18411981386364465498", "633830 44 17844821278424050723", "7808743 9 18408041822905622245" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37927, 10, -2 }, { 1092, 10, -2 }, { 232, 10, -2 }, { 142, 10, -2 }, { 25, 10, -1 }, { 23, 10, -2 }, { -14, 10, -2 }, { -617, 10, -2 }, { 58, 10, -2 }, { -177, 10, -2 }, { 47, 10, -2 }, { -34, 10, -2 }, { -52, 10, -2 }, { 23, 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 { 762884, 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 { 2243, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 54, 99, 89, 131, 15, 142, 41, 70, 136, 150, 171, 75, 48, 124, 156, 134, 64, 107, 140, 146, 102, 178, 155, 121, 153, 42, 20, 190, 45, 60, 147, 138, 193, 82, 116, 149, 115, 197, 81, 132, 22, 67, 92, 194, 73, 184, 180, 85, 105, 35, 59, 106, 161, 95, 5, 198, 162, 175, 25, 109, 202, 120, 88, 167, 26, 49, 111, 14, 176, 33, 83, 196, 101, 173, 163, 79, 36, 207, 113, 126, 80, 152, 98, 128, 97, 100, 56, 87, 145, 61, 144, 127, 181, 164, 9, 137, 135, 108, 148, 186, 112, 160, 110, 203, 55, 166, 12, 170, 182, 68, 18, 139, 77, 199, 168, 51, 21, 11, 165, 7, 2, 169, 8, 30, 72, 63, 191, 130, 10, 90, 183, 205, 78, 29, 76, 185, 179, 86, 4, 34, 91, 141, 210, 74, 66, 129, 39, 19, 123, 158, 47, 119, 84, 114, 93, 46, 53, 27, 206, 44, 209, 17, 69, 96, 58, 28, 40, 104, 50, 31, 200, 3, 151, 52, 94, 177, 157, 24, 118, 13, 6, 37, 189, 188, 103, 187, 204, 172, 159, 195, 23, 117, 192, 38, 62, 32, 133, 65, 143, 174, 154, 122, 201, 125, 57, 16, 208, 71, 43 } } } } }, 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 { "17", "1 -0.65", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "19 0.66", "2 -0.57", "29 0.15", "30 0.15", "31 0.15", "32 0.15", "45 0.5", "5 0.14", "6 0.14", "7 0.06", "8 -0.14", "9 -0.14" } }, { 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 { 6, 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 { "8", "1 1 acceptor", "1 10 hydrophobe", "1 18 hydrophobe", "1 2 acceptor", "3 1 2 19 anion", "4 3 4 5 7 hydrophobe", "4 6 15 16 17 hydrophobe", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }