PC-Compounds ::= { { id { id cid 53338912 }, 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 }, element { cl, cl, s, s, o, o, o, o, 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, 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, 3, 3, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33 }, aid2 { 29, 30, 25, 26, 25, 17, 18, 17, 19, 24, 13, 14, 17, 11, 15, 16, 19, 42, 23, 24, 25, 15, 34, 35, 16, 36, 37, 38, 39, 40, 41, 20, 21, 22, 23, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 26, 27, 28, 54, 29, 30, 31, 32, 33, 55, 33, 56, 57 }, order { single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single } }, stereo { planar { left 26, ltop 3, lbottom 24, right 27, rtop 28, rbottom 54, parity same, type planar } }, 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 }, conformers { { x { { -53045, 10, -4 }, { -74342, 10, -4 }, { -40633, 10, -4 }, { -16065, 10, -4 }, { 75064, 10, -4 }, { 71882, 10, -4 }, { 201, 10, -4 }, { -27358, 10, -4 }, { 53591, 10, -4 }, { 26338, 10, -4 }, { 15792, 10, -4 }, { -19914, 10, -4 }, { 43715, 10, -4 }, { 48121, 10, -4 }, { 32181, 10, -4 }, { 36459, 10, -4 }, { 67249, 10, -4 }, { 89224, 10, -4 }, { 311, 10, -3 }, { 92911, 10, -4 }, { 92999, 10, -4 }, { 95959, 10, -4 }, { -6972, 10, -4 }, { -29074, 10, -4 }, { -24353, 10, -4 }, { -41542, 10, -4 }, { -51972, 10, -4 }, { -64618, 10, -4 }, { -65907, 10, -4 }, { -75298, 10, -4 }, { -77877, 10, -4 }, { -87268, 10, -4 }, { -88556, 10, -4 }, { 48391, 10, -4 }, { 40036, 10, -4 }, { 44783, 10, -4 }, { 55813, 10, -4 }, { 35802, 10, -4 }, { 24571, 10, -4 }, { 32014, 10, -4 }, { 40244, 10, -4 }, { 17709, 10, -4 }, { 103709, 10, -4 }, { 90561, 10, -4 }, { 87807, 10, -4 }, { 103789, 10, -4 }, { 8784, 10, -3 }, { 90818, 10, -4 }, { 106877, 10, -4 }, { 92954, 10, -4 }, { 92878, 10, -4 }, { -732, 10, -3 }, { -3865, 10, -4 }, { -51626, 10, -4 }, { -79058, 10, -4 }, { -95693, 10, -4 }, { -97875, 10, -4 } }, y { { -29627, 10, -4 }, { 2085, 10, -3 }, { 4309, 10, -4 }, { 13861, 10, -4 }, { -2661, 10, -4 }, { -9356, 10, -4 }, { -334, 10, -3 }, { 11327, 10, -4 }, { -5229, 10, -4 }, { 3007, 10, -4 }, { 11854, 10, -4 }, { 13443, 10, -4 }, { -9783, 10, -4 }, { -1241, 10, -4 }, { 166, 10, -4 }, { 8505, 10, -4 }, { -6014, 10, -4 }, { -3235, 10, -4 }, { 7741, 10, -4 }, { 6553, 10, -4 }, { -17535, 10, -4 }, { 763, 10, -4 }, { 18917, 10, -4 }, { 10094, 10, -4 }, { 11042, 10, -4 }, { 4677, 10, -4 }, { 675, 10, -4 }, { -4788, 10, -4 }, { -18502, 10, -4 }, { 3753, 10, -4 }, { -23674, 10, -4 }, { -142, 10, -3 }, { -15133, 10, -4 }, { -11322, 10, -4 }, { -19527, 10, -4 }, { -104, 10, -2 }, { 3334, 10, -4 }, { 9413, 10, -4 }, { -4116, 10, -4 }, { 10386, 10, -4 }, { 18105, 10, -4 }, { 21195, 10, -4 }, { 8464, 10, -4 }, { 3083, 10, -4 }, { 16156, 10, -4 }, { -19087, 10, -4 }, { -24809, 10, -4 }, { -20203, 10, -4 }, { 573, 10, -4 }, { -5964, 10, -4 }, { 10835, 10, -4 }, { 24345, 10, -4 }, { 25989, 10, -4 }, { 1299, 10, -4 }, { -34334, 10, -4 }, { 5089, 10, -4 }, { -1916, 10, -3 } }, z { { -5777, 10, -4 }, { -4541, 10, -4 }, { 14376, 10, -4 }, { 28871, 10, -4 }, { -6264, 10, -4 }, { 15363, 10, -4 }, { -739, 10, -3 }, { -20704, 10, -4 }, { 1641, 10, -4 }, { -535, 10, -4 }, { 752, 10, -4 }, { 1524, 10, -4 }, { 11396, 10, -4 }, { -11352, 10, -4 }, { 12639, 10, -4 }, { -9649, 10, -4 }, { 4474, 10, -4 }, { -419, 10, -3 }, { -2942, 10, -4 }, { 6948, 10, -4 }, { -349, 10, -4 }, { -173, 10, -2 }, { -1309, 10, -4 }, { -8647, 10, -4 }, { 14637, 10, -4 }, { -2746, 10, -4 }, { -10036, 10, -4 }, { -477, 10, -3 }, { -2565, 10, -4 }, { -2021, 10, -4 }, { 239, 10, -3 }, { 2934, 10, -4 }, { 5142, 10, -4 }, { 21175, 10, -4 }, { 7956, 10, -4 }, { -1638, 10, -3 }, { -17639, 10, -4 }, { 17337, 10, -4 }, { 19279, 10, -4 }, { -195, 10, -2 }, { -5877, 10, -4 }, { 4257, 10, -4 }, { 6934, 10, -4 }, { 1704, 10, -3 }, { 557, 10, -3 }, { -1555, 10, -4 }, { -6724, 10, -4 }, { 10022, 10, -4 }, { -16507, 10, -4 }, { -25416, 10, -4 }, { -20332, 10, -4 }, { -10826, 10, -4 }, { 6431, 10, -4 }, { -20893, 10, -4 }, { 4168, 10, -4 }, { 5133, 10, -4 }, { 9001, 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 "032DE32000000001" }, { 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 { 750087, 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 { 45672, 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 15770058323988035020", "10076449 9 18113900468011271117", "10190206 1 14707198899761095533", "10299344 5 18113054935243041599", "10674148 151 18040714767286922849", "11135609 99 18271807977153458559", "11135926 11 18341603807729340839", "11146851 88 16805328794799609198", "11409948 35 10665490922403850152", "12089408 11 18040435469415227052", "12144603 126 18114464470453310481", "12539745 222 18201720640151439601", "12664476 115 12967127194879364938", "14150022 121 13901918782548929371", "14344974 52 13262688066745689943", "15064986 266 17168148927631515741", "15183329 4 15647047166918232369", "15461852 350 18333452028135458436", "15510794 2 18131354076730017398", "1577012 14 14490740222991452469", "15840311 113 18260832627465519748", "16992752 21 18409170991372709508", "17686467 74 18131909369332386800", "1818759 1 18413392033849391966", "18608769 82 18130785681185761374", "19611394 137 17274820293776672923", "20105231 36 17418094317372546646", "21150785 3 17676204667629033140", "21591340 7 10592038051006860308", "21756936 100 8718825380160134097", "21792961 116 17988922241689833829", "21927370 108 17632300064156721064", "232437 2 18333733507560162438", "23522609 53 17896627045400935605", "23559900 14 16371015142954716173", "23576562 1 12180425594672156203", "24771293 8 12895076219713081225", "249057 3 14562538387797598094", "3178227 256 16773795909827999654", "3552219 110 17917435349589163864", "3711267 37 9223228593764825982", "395649 100 16588311622062892827", "4173938 188 18337386136880294930", "4461854 278 16271928237955044852", "4625314 4 18343020008427470432", "4760202 170 12613043816472529310", "54039377 194 18408604772806062687", "57303763 39 17274254101687504174", "57676310 188 17821725010022578299", "5937810 71 12829754199663677151", "59682541 35 17846495946207143522", "6081469 158 13406790017795857614", "6201320 215 8646226812820561039", "636775 8 18412549812385137134", "67123 10 18260267452069847844", "9953998 17 14836401445809886877" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64716, 10, -2 }, { 3553, 10, -2 }, { 205, 10, -2 }, { 162, 10, -2 }, { 4683, 10, -2 }, { 87, 10, -2 }, { -49, 10, -2 }, { 154, 10, -1 }, { 221, 10, -2 }, { -424, 10, -2 }, { -27, 10, -2 }, { 61, 10, -2 }, { -63, 10, -2 }, { 24, 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 { 1319574, 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 { 3794, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 103, 29, 31, 123, 112, 41, 83, 98, 92, 44, 49, 142, 170, 37, 105, 166, 82, 129, 128, 162, 87, 89, 120, 145, 38, 164, 67, 10, 63, 146, 51, 156, 172, 119, 36, 167, 39, 46, 42, 22, 133, 35, 16, 150, 28, 61, 111, 127, 48, 73, 171, 20, 80, 14, 148, 9, 12, 53, 116, 59, 52, 144, 81, 30, 34, 50, 159, 161, 33, 65, 68, 100, 132, 79, 54, 62, 23, 11, 78, 45, 151, 109, 13, 160, 15, 118, 154, 40, 139, 72, 141, 130, 143, 96, 149, 26, 137, 102, 155, 74, 157, 131, 163, 93, 104, 32, 153, 17, 117, 88, 136, 2, 57, 58, 97, 77, 110, 86, 99, 140, 5, 134, 25, 69, 121, 64, 91, 114, 101, 158, 76, 3, 168, 135, 56, 165, 108, 55, 75, 6, 126, 107, 19, 66, 147, 90, 70, 8, 113, 106, 4, 43, 27, 125, 124, 152, 24, 85, 60, 122, 18, 21, 94, 115, 169, 95, 7, 71, 84, 47, 138 } } } } }, 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 -0.18", "10 -0.55", "11 -0.42", "12 -0.42", "13 0.3", "14 0.3", "15 0.27", "16 0.27", "17 0.78", "18 0.28", "19 0.57", "2 -0.18", "23 0.36", "24 0.62", "25 0.58", "26 0.12", "27 -0.18", "28 0.03", "29 0.18", "3 -0.24", "30 0.18", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.38", "42 0.37", "5 -0.43", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.66" } }, { 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 { 96, 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 11 donor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "4 18 20 21 22 hydrophobe", "5 3 12 24 25 26 rings", "6 28 29 30 31 32 33 rings", "6 9 10 13 14 15 16 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }