PC-Compounds ::= { { id { id cid 59178108 }, 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 }, element { n, n, n, n, 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, 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, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29 }, aid2 { 8, 9, 12, 10, 11, 13, 12, 17, 16, 18, 44, 20, 25, 48, 18, 25, 18, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 38, 39, 40, 15, 41, 16, 42, 17, 43, 21, 22, 26, 22, 23, 24, 27, 45, 24, 46, 47, 28, 49, 50, 51, 52, 53, 54, 29, 55, 56 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -36269, 10, -4 }, { -60971, 10, -4 }, { -13324, 10, -4 }, { 13761, 10, -4 }, { 42129, 10, -4 }, { 27666, 10, -4 }, { 36996, 10, -4 }, { -39744, 10, -4 }, { -42938, 10, -4 }, { -54937, 10, -4 }, { -58031, 10, -4 }, { -23582, 10, -4 }, { -75415, 10, -4 }, { -2237, 10, -3 }, { -9824, 10, -4 }, { 975, 10, -4 }, { -1282, 10, -4 }, { 26786, 10, -4 }, { 11677, 10, -4 }, { 3312, 10, -3 }, { 15246, 10, -4 }, { 20615, 10, -4 }, { 36689, 10, -4 }, { 27753, 10, -4 }, { 40245, 10, -4 }, { -1651, 10, -4 }, { 5847, 10, -4 }, { 51543, 10, -4 }, { 49289, 10, -4 }, { -35222, 10, -4 }, { -35829, 10, -4 }, { -4127, 10, -3 }, { -38765, 10, -4 }, { -5709, 10, -3 }, { -59168, 10, -4 }, { -62366, 10, -4 }, { -62494, 10, -4 }, { -77601, 10, -4 }, { -80431, 10, -4 }, { -79863, 10, -4 }, { -30816, 10, -4 }, { -859, 10, -3 }, { 6451, 10, -4 }, { 13796, 10, -4 }, { 17787, 10, -4 }, { 46398, 10, -4 }, { 30693, 10, -4 }, { 51503, 10, -4 }, { -9707, 10, -4 }, { -2893, 10, -4 }, { -2845, 10, -4 }, { 351, 10, -3 }, { -3421, 10, -4 }, { 10146, 10, -4 }, { 61596, 10, -4 }, { 57554, 10, -4 } }, y { { 6977, 10, -4 }, { -7363, 10, -4 }, { 6244, 10, -4 }, { 30584, 10, -4 }, { -7234, 10, -4 }, { 11683, 10, -4 }, { 339, 10, -2 }, { -1892, 10, -4 }, { 4059, 10, -4 }, { -3191, 10, -4 }, { 2556, 10, -4 }, { 12881, 10, -4 }, { -9099, 10, -4 }, { 25302, 10, -4 }, { 31297, 10, -4 }, { 24779, 10, -4 }, { 12382, 10, -4 }, { 25119, 10, -4 }, { -27285, 10, -4 }, { -18006, 10, -4 }, { -39424, 10, -4 }, { -16577, 10, -4 }, { -30145, 10, -4 }, { -40855, 10, -4 }, { 6803, 10, -4 }, { -25532, 10, -4 }, { -51029, 10, -4 }, { 14726, 10, -4 }, { 28339, 10, -4 }, { -11766, 10, -4 }, { 2092, 10, -4 }, { 11988, 10, -4 }, { -5181, 10, -4 }, { -10605, 10, -4 }, { 638, 10, -3 }, { 1231, 10, -3 }, { -57, 10, -3 }, { -16765, 10, -4 }, { 18, 10, -3 }, { -12563, 10, -4 }, { 30471, 10, -4 }, { 41051, 10, -4 }, { 6801, 10, -4 }, { 40666, 10, -4 }, { -7372, 10, -4 }, { -31398, 10, -4 }, { -50241, 10, -4 }, { -9961, 10, -4 }, { -26946, 10, -4 }, { -32634, 10, -4 }, { -15484, 10, -4 }, { -54085, 10, -4 }, { -48495, 10, -4 }, { -5974, 10, -3 }, { 10703, 10, -4 }, { 35365, 10, -4 } }, z { { -835, 10, -4 }, { -588, 10, -4 }, { -6617, 10, -4 }, { -643, 10, -4 }, { -58, 10, -4 }, { -347, 10, -4 }, { -659, 10, -4 }, { -12009, 10, -4 }, { 11891, 10, -4 }, { -13305, 10, -4 }, { 9825, 10, -4 }, { -828, 10, -4 }, { -2088, 10, -4 }, { 5193, 10, -4 }, { 5278, 10, -4 }, { -576, 10, -4 }, { -6339, 10, -4 }, { -545, 10, -4 }, { 6233, 10, -4 }, { 81, 10, -4 }, { 359, 10, -4 }, { 6094, 10, -4 }, { -5792, 10, -4 }, { -5651, 10, -4 }, { -26, 10, -3 }, { 12739, 10, -4 }, { 373, 10, -4 }, { -362, 10, -4 }, { -563, 10, -4 }, { -10416, 10, -4 }, { -21454, 10, -4 }, { 1927, 10, -3 }, { 16099, 10, -4 }, { -21096, 10, -4 }, { -16646, 10, -4 }, { 7231, 10, -4 }, { 19344, 10, -4 }, { -9605, 10, -4 }, { -5065, 10, -4 }, { 7307, 10, -4 }, { 9629, 10, -4 }, { 9907, 10, -4 }, { -11489, 10, -4 }, { 591, 10, -4 }, { 11102, 10, -4 }, { -10519, 10, -4 }, { -10274, 10, -4 }, { -2921, 10, -4 }, { 546, 10, -3 }, { 20978, 10, -4 }, { 16941, 10, -4 }, { 10623, 10, -4 }, { -4876, 10, -4 }, { -4696, 10, -4 }, { -28, 10, -3 }, { -653, 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 "0386FC7C00000001" }, { 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 { 1121174, 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 { 45673, 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 { "11014199 57 17835801894231221930", "11059845 2 11860363721298666681", "11135609 187 18337668732474697641", "11421498 54 18060704970041095264", "12107183 9 17839192805308530897", "12553582 1 17328299148436362304", "13150687 139 18043835254528226116", "13402501 40 18260269680514296386", "13533116 47 18343300379729396449", "1361 2 18411138060555336715", "13692114 37 18125989714354505426", "138480 1 17977947887309927696", "13989917 61 18410859893331964291", "14028597 1 17917447444701801113", "14068700 686 18260542320733671981", "14429380 30 18048034073847605770", "14784336 7 17987794263145336569", "14863182 85 18335989726953412772", "14904385 45 17901669272444266491", "15110567 62 18410853278284788429", "152267 14 17401480451394606034", "15347590 135 17988633138656450168", "15483637 11 17832986418150801847", "15927050 60 18268991076003979759", "16993438 75 17757834807229920346", "17138139 8 17699828915891531007", "17492 89 18268430122803538676", "17852330 134 18266155281825135797", "19319366 153 18341886437466152150", "19930381 70 18337392617516172690", "20028762 73 18343299267269712830", "20764821 26 18337391672618449894", "20775438 99 17325157941894023828", "21133410 38 18200612327623438851", "21197605 99 18265057014445885075", "21623969 137 18260552263993573905", "23379529 103 16830941621890657502", "23516275 137 16914849009143480422", "23559900 14 18121490255022957921", "3117164 225 17837507258178014225", "3737641 26 18340772529108038529", "3882209 13 17324605944233858891", "437795 51 18334862748619408223", "437795 96 18044952400690501475", "463206 1 18340202011564601591", "5283384 97 18412255143300268741", "5309563 4 18195248815071273710", "6287921 2 18199179594989459130", "653340 110 17331959929346303568", "86090 222 18261118482106072723", "9777508 108 17621312868326292136" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56194, 10, -2 }, { 1348, 10, -2 }, { 606, 10, -2 }, { 96, 10, -2 }, { 2141, 10, -2 }, { 495, 10, -2 }, { 2, 10, -2 }, { -81, 10, -2 }, { -119, 10, -2 }, { -821, 10, -2 }, { 19, 10, -2 }, { 94, 10, -2 }, { 24, 10, -2 }, { -25, 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 { 1205277, 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 { 3009, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 146, 89, 78, 43, 113, 36, 94, 61, 7, 96, 84, 95, 104, 100, 142, 15, 137, 111, 70, 12, 118, 143, 116, 112, 124, 65, 73, 33, 59, 127, 115, 80, 44, 121, 76, 109, 2, 85, 105, 10, 20, 34, 110, 23, 134, 102, 24, 47, 141, 126, 30, 57, 131, 81, 55, 123, 117, 106, 140, 27, 25, 128, 41, 60, 97, 98, 48, 83, 14, 9, 22, 120, 125, 74, 71, 18, 50, 11, 69, 87, 21, 75, 51, 63, 129, 46, 103, 77, 53, 122, 139, 114, 29, 62, 101, 13, 88, 3, 138, 136, 90, 32, 19, 58, 144, 42, 64, 38, 92, 66, 26, 56, 145, 130, 54, 45, 4, 31, 93, 72, 35, 82, 52, 28, 37, 132, 135, 119, 17, 133, 40, 49, 79, 8, 68, 5, 107, 86, 67, 91, 108, 16, 39, 6, 99 } } } } }, 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 { "39", "1 -0.84", "10 0.27", "11 0.27", "12 0.41", "13 0.27", "14 -0.15", "15 -0.15", "16 0.1", "17 0.16", "18 0.72", "19 -0.14", "2 -0.81", "20 0.1", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.41", "26 0.14", "27 0.14", "28 -0.15", "29 0.16", "3 -0.62", "4 -0.6", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.4", "5 -0.6", "55 0.15", "56 0.15", "6 -0.62", "7 -0.62", "8 0.37", "9 0.37" } }, { 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 { 62, 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 { "9", "1 2 cation", "1 4 donor", "1 5 donor", "3 1 3 12 cation", "4 4 6 7 18 cation", "6 1 2 8 9 10 11 rings", "6 19 20 21 22 23 24 rings", "6 3 12 14 15 16 17 rings", "6 6 7 18 25 28 29 rings" } } }, count { heavy-atom 29, 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 9 } } }