PC-Compounds ::= { { id { id cid 52675082 }, 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 }, element { s, 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, 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, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 12, 14, 13, 18, 9, 10, 11, 12, 15, 26, 7, 8, 12, 27, 9, 28, 29, 10, 30, 31, 32, 33, 34, 35, 13, 36, 37, 38, 39, 15, 16, 17, 19, 40, 20, 41, 21, 22, 20, 42, 43, 23, 44, 24, 45, 25, 26, 25, 46, 47 }, order { single, single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, double, 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 }, conformers { { x { { 53195, 10, -4 }, { -39555, 10, -4 }, { -3301, 10, -4 }, { 42558, 10, -4 }, { -94642, 10, -4 }, { 25837, 10, -4 }, { 17158, 10, -4 }, { 18723, 10, -4 }, { 2988, 10, -4 }, { 4498, 10, -4 }, { -17019, 10, -4 }, { 39835, 10, -4 }, { -26347, 10, -4 }, { 6383, 10, -3 }, { 56283, 10, -4 }, { 77843, 10, -4 }, { 63024, 10, -4 }, { -49811, 10, -4 }, { 84265, 10, -4 }, { 76972, 10, -4 }, { -6185, 10, -3 }, { -48215, 10, -4 }, { -72291, 10, -4 }, { -58657, 10, -4 }, { -70694, 10, -4 }, { -84625, 10, -4 }, { 26585, 10, -4 }, { 16673, 10, -4 }, { 21712, 10, -4 }, { 24388, 10, -4 }, { 18352, 10, -4 }, { 3355, 10, -4 }, { -2689, 10, -4 }, { -243, 10, -4 }, { 4873, 10, -4 }, { -20717, 10, -4 }, { -17752, 10, -4 }, { -23571, 10, -4 }, { -25693, 10, -4 }, { 83602, 10, -4 }, { 57424, 10, -4 }, { 95106, 10, -4 }, { 8214, 10, -3 }, { -63, 10, -1 }, { -3912, 10, -3 }, { -57441, 10, -4 }, { -78745, 10, -4 } }, y { { -15632, 10, -4 }, { -9184, 10, -4 }, { -96, 10, -2 }, { 6449, 10, -4 }, { -2438, 10, -4 }, { -1154, 10, -3 }, { -4015, 10, -4 }, { -11929, 10, -4 }, { -9789, 10, -4 }, { -17423, 10, -4 }, { -14623, 10, -4 }, { -5791, 10, -4 }, { -3942, 10, -4 }, { -2557, 10, -4 }, { 8455, 10, -4 }, { -2079, 10, -4 }, { 20355, 10, -4 }, { -198, 10, -4 }, { 9817, 10, -4 }, { 209, 10, -2 }, { -4184, 10, -4 }, { 12935, 10, -4 }, { 4961, 10, -4 }, { 2208, 10, -3 }, { 18094, 10, -4 }, { 878, 10, -4 }, { -21941, 10, -4 }, { 665, 10, -3 }, { -4613, 10, -4 }, { -18165, 10, -4 }, { -1855, 10, -4 }, { -20004, 10, -4 }, { -3725, 10, -4 }, { -16929, 10, -4 }, { -28002, 10, -4 }, { -17243, 10, -4 }, { -23874, 10, -4 }, { -1027, 10, -4 }, { 4827, 10, -4 }, { -10693, 10, -4 }, { 29073, 10, -4 }, { 10398, 10, -4 }, { 30068, 10, -4 }, { -14448, 10, -4 }, { 1638, 10, -3 }, { 32288, 10, -4 }, { 25335, 10, -4 } }, z { { 4908, 10, -4 }, { 5847, 10, -4 }, { -812, 10, -4 }, { -3127, 10, -4 }, { -13506, 10, -4 }, { 1748, 10, -4 }, { 11955, 10, -4 }, { -11867, 10, -4 }, { 12467, 10, -4 }, { -10501, 10, -4 }, { -45, 10, -4 }, { 755, 10, -4 }, { 5439, 10, -4 }, { 127, 10, -3 }, { -2883, 10, -4 }, { 2037, 10, -4 }, { -6387, 10, -4 }, { 4473, 10, -4 }, { -1486, 10, -4 }, { -5647, 10, -4 }, { -1339, 10, -4 }, { 8897, 10, -4 }, { -2728, 10, -4 }, { 7511, 10, -4 }, { 1697, 10, -4 }, { -8675, 10, -4 }, { 5252, 10, -4 }, { 9376, 10, -4 }, { 21918, 10, -4 }, { -18894, 10, -4 }, { -16228, 10, -4 }, { 16482, 10, -4 }, { 19599, 10, -4 }, { -2038, 10, -3 }, { -7586, 10, -4 }, { -10055, 10, -4 }, { 5826, 10, -4 }, { 15617, 10, -4 }, { -1147, 10, -4 }, { 5277, 10, -4 }, { -9651, 10, -4 }, { -963, 10, -4 }, { -8349, 10, -4 }, { -4757, 10, -4 }, { 13725, 10, -4 }, { 11014, 10, -4 }, { 7, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0323C20A00000001" }, { 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 { 528707, 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 { 40669, 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 { "10 15 16732980925064574276", "10076449 9 16989125370939669875", "10429389 143 17895467048122529173", "10669705 176 18201723954784607998", "10674148 151 10807937064043230935", "10835480 77 18261115183465733242", "11135609 127 18129939100899510392", "11135926 11 8646495090074531745", "11315181 36 18334576842169799755", "11646440 116 15719392841544937166", "11991303 11 16773507862986948191", "125118 31 18334018298394212716", "12522641 24 17458615693580855018", "13248334 5 18123192299065966694", "13540713 5 14998001166364680346", "13668630 136 13973959905402632413", "13673619 4 9943807772364511938", "13685833 64 9511462216990077138", "13968360 50 17561086869732834510", "14178184 131 10665531629154699113", "14251757 52 18407759244602150408", "14251764 18 18410855455833201001", "14344974 52 17346592032593545128", "14347424 109 18187923946628643650", "15183329 4 17989210334625319480", "15301273 46 15140959526462983018", "15461852 350 17989486347015617615", "15475509 35 8286208198090254468", "15840311 113 18333453145222458164", "15961568 22 18412267199216167181", "16120349 18 18334572443469323022", "16989713 51 17345465072083891943", "17134984 74 12823303382128282300", "17686467 74 18186800331760017765", "1818759 1 11455892481167414749", "18335252 114 18342739624625680052", "19301679 30 12396840192134294776", "19841028 212 9511199430107902340", "20105231 36 14333406766577464069", "20157964 124 18411705357638367914", "2026 5 11527407969488416844", "20281389 69 18040715839989165660", "21150785 3 17918273152069231311", "21267235 1 12031790270943790387", "21344244 246 13470144968657549692", "21792961 116 17489595553657118251", "22224240 67 16732702761376137835", "22956985 138 12037377925313584520", "23576562 1 17773871089589100852", "246663 6 12175622888894502503", "24771293 8 18410017607226655989", "249057 3 15697993067686168557", "306946 40 16588291784394721975", "3103668 31 16342277272291028271", "312425 54 17022906774380630610", "3178227 256 13334739042239131638", "33532 11 10375875160719600372", "395649 100 18337950195294597791", "397638 26 14923947859937610729", "4073 2 18187370947223481986", "4325135 7 18131630084967539119", "437795 83 18337663110927185693", "45377200 153 13757776167107190661", "5104073 3 14852754541841225656", "54039377 194 12319733688030720445", "5470011 282 12463566292558811938", "5758199 1 17603587430435727442", "59682541 35 17168148948900227633", "6058803 2 14131913662242097291", "6328613 192 18410014342333573016", "636775 8 17703783774620581511", "67123 10 18335138709406626135" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5181, 10, -1 }, { 309, 10, -1 }, { 198, 10, -2 }, { 105, 10, -2 }, { 196, 10, -1 }, { 77, 10, -2 }, { 3, 10, -2 }, { 1532, 10, -2 }, { 61, 10, -1 }, { -118, 10, -2 }, { 8, 10, -2 }, { 68, 10, -2 }, { -13, 10, -2 }, { -161, 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 { 1102744, 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 { 2886, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 149, 104, 165, 116, 32, 56, 77, 102, 156, 7, 110, 125, 8, 128, 136, 166, 30, 129, 81, 79, 113, 15, 53, 61, 176, 39, 168, 145, 94, 43, 31, 4, 35, 141, 45, 80, 17, 127, 158, 157, 65, 16, 18, 180, 51, 73, 71, 162, 41, 138, 92, 126, 3, 52, 86, 151, 152, 69, 173, 28, 181, 85, 98, 121, 40, 26, 70, 106, 163, 123, 103, 111, 160, 62, 55, 47, 130, 107, 100, 44, 50, 154, 144, 153, 10, 155, 137, 175, 134, 89, 117, 48, 96, 174, 74, 67, 36, 164, 135, 38, 112, 167, 27, 29, 171, 172, 90, 63, 131, 150, 49, 118, 59, 54, 109, 11, 25, 87, 68, 23, 2, 170, 57, 146, 140, 169, 34, 13, 21, 78, 97, 93, 120, 178, 108, 12, 114, 84, 122, 24, 82, 83, 33, 124, 60, 147, 139, 119, 58, 6, 161, 115, 19, 22, 5, 132, 20, 159, 75, 133, 37, 88, 105, 182, 9, 99, 95, 143, 148, 66, 179, 91, 64, 177, 72, 76, 46, 42, 14, 101, 142 } } } } }, 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 -0.08", "10 0.27", "11 0.27", "12 0.2", "13 0.28", "14 0.04", "15 0.23", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.07", "24 -0.15", "25 -0.15", "26 0.48", "3 -0.81", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.56", "6 0.18", "9 0.27" } }, { 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 { "8", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "1 5 acceptor", "5 1 4 12 14 15 rings", "6 14 15 16 17 19 20 rings", "6 18 21 22 23 24 25 rings", "6 3 6 7 8 9 10 rings" } } }, count { heavy-atom 26, 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 1 } } }