PC-Compounds ::= { { id { id cid 70742982 }, 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 }, element { cl, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24 }, aid2 { 22, 12, 14, 18, 10, 12, 13, 11, 14, 17, 8, 18, 39, 9, 12, 25, 15, 16, 26, 11, 27, 28, 29, 30, 14, 31, 32, 33, 34, 35, 36, 37, 38, 19, 20, 21, 22, 40, 23, 41, 42, 43, 44, 24, 24, 45, 46 }, order { 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, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 12, 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, 46 }, conformers { { x { { 63106, 10, -4 }, { -27034, 10, -4 }, { 11869, 10, -4 }, { -3059, 10, -3 }, { -10209, 10, -4 }, { 17581, 10, -4 }, { -38434, 10, -4 }, { -33777, 10, -4 }, { -44849, 10, -4 }, { 155, 10, -4 }, { 12364, 10, -4 }, { -23461, 10, -4 }, { -6184, 10, -4 }, { 8706, 10, -4 }, { -39154, 10, -4 }, { -55327, 10, -4 }, { 31845, 10, -4 }, { -36443, 10, -4 }, { 39663, 10, -4 }, { 37814, 10, -4 }, { -42118, 10, -4 }, { 53451, 10, -4 }, { 51601, 10, -4 }, { 59421, 10, -4 }, { -29699, 10, -4 }, { -49954, 10, -4 }, { -3385, 10, -4 }, { 2454, 10, -4 }, { 19876, 10, -4 }, { 993, 10, -3 }, { -10225, 10, -4 }, { -10572, 10, -4 }, { -33697, 10, -4 }, { -32327, 10, -4 }, { -47193, 10, -4 }, { -50836, 10, -4 }, { -6014, 10, -3 }, { -632, 10, -2 }, { -43141, 10, -4 }, { 3524, 10, -3 }, { 32267, 10, -4 }, { -3572, 10, -3 }, { -42552, 10, -4 }, { -52236, 10, -4 }, { 56273, 10, -4 }, { 70156, 10, -4 } }, y { { 16516, 10, -4 }, { -3905, 10, -4 }, { -6005, 10, -4 }, { 20163, 10, -4 }, { -5467, 10, -4 }, { -2804, 10, -4 }, { 10848, 10, -4 }, { -2574, 10, -4 }, { -13088, 10, -4 }, { -8345, 10, -4 }, { 87, 10, -4 }, { -4064, 10, -4 }, { -5631, 10, -4 }, { -506, 10, -3 }, { -27294, 10, -4 }, { -11227, 10, -4 }, { -2014, 10, -4 }, { 21154, 10, -4 }, { 5946, 10, -4 }, { -9221, 10, -4 }, { 34252, 10, -4 }, { 6703, 10, -4 }, { -8466, 10, -4 }, { -503, 10, -4 }, { -3324, 10, -4 }, { -12048, 10, -4 }, { -6374, 10, -4 }, { -19043, 10, -4 }, { -2235, 10, -4 }, { 10771, 10, -4 }, { -14771, 10, -4 }, { 3082, 10, -4 }, { -28853, 10, -4 }, { -2937, 10, -3 }, { -34719, 10, -4 }, { -12096, 10, -4 }, { -1419, 10, -4 }, { -18799, 10, -4 }, { 12942, 10, -4 }, { 11901, 10, -4 }, { -15996, 10, -4 }, { 38325, 10, -4 }, { 41328, 10, -4 }, { 3282, 10, -3 }, { -14181, 10, -4 }, { -35, 10, -4 } }, z { { -1524, 10, -3 }, { -23242, 10, -4 }, { 21959, 10, -4 }, { 17252, 10, -4 }, { -724, 10, -3 }, { -553, 10, -4 }, { -2604, 10, -4 }, { -517, 10, -4 }, { -1701, 10, -4 }, { -16957, 10, -4 }, { -13937, 10, -4 }, { -11441, 10, -4 }, { 6736, 10, -4 }, { 10059, 10, -4 }, { -887, 10, -4 }, { 933, 10, -3 }, { 1484, 10, -4 }, { 6501, 10, -4 }, { -6886, 10, -4 }, { 11829, 10, -4 }, { 1725, 10, -4 }, { -4911, 10, -4 }, { 13804, 10, -4 }, { 5435, 10, -4 }, { 9549, 10, -4 }, { -11367, 10, -4 }, { -27125, 10, -4 }, { -16235, 10, -4 }, { -21562, 10, -4 }, { -14344, 10, -4 }, { 11235, 10, -4 }, { 11691, 10, -4 }, { 8483, 10, -4 }, { -9186, 10, -4 }, { -1371, 10, -4 }, { 19284, 10, -4 }, { 8615, 10, -4 }, { 8514, 10, -4 }, { -11368, 10, -4 }, { -14828, 10, -4 }, { 18232, 10, -4 }, { -615, 10, -3 }, { 10051, 10, -4 }, { -2173, 10, -4 }, { 21772, 10, -4 }, { 7074, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043773C600000001" }, { 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 { 757237, 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 { 35522, 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 { "10366900 7 18060409244990708079", "105312 117 17346310454010547213", "10595046 47 18334012826257640202", "10912923 1 18186516609966856786", "11552529 35 18189893291343045707", "12107183 9 17903067833490257218", "12107698 1 18340767130598164593", "12236239 1 18040151829347815631", "12596602 18 18186521016165582592", "12633257 1 14419288455497065073", "12969540 114 15554157104319735044", "13073987 5 18335698343344433090", "13583140 156 17988349408489118083", "13862211 1 15791719803036452594", "14251752 14 17775288223550415180", "14341114 328 18187647977135257332", "14787075 74 17386001827662205030", "14856354 85 18269843162855087479", "15183329 4 14836133147887773110", "15788980 27 17846492634676789734", "15880784 105 17530679909450822755", "17844677 252 18272087236217201160", "18186145 218 15913321407779829878", "19377110 9 18187375349511257264", "200 152 17022895774927219319", "20645477 56 17131832071028496199", "21033648 29 16917056750855562618", "21065198 48 18260829284899125422", "21682296 61 16371276711359065626", "22182313 1 17131567054160800525", "23522609 53 17750255633694494852", "23557571 272 17989219130728994613", "23559900 14 11170204197526997335", "23569943 247 16734653175420150658", "469060 322 18129400301071915099", "497634 4 18113896078749776327", "5104073 3 17894622656892661464", "542803 24 18413107286270930662", "59755656 215 15482128119275009948", "633830 44 18335140839383441950", "7495541 125 18338512070751138986", "7808743 9 18268711611024562113", "9849439 229 17695354672836081849" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46323, 10, -2 }, { 1471, 10, -2 }, { 229, 10, -2 }, { 173, 10, -2 }, { 1117, 10, -2 }, { 166, 10, -2 }, { -17, 10, -2 }, { 26, 10, -1 }, { 88, 10, -2 }, { -393, 10, -2 }, { 48, 10, -2 }, { 23, 10, -2 }, { -1, 10, -2 }, { -243, 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 { 950258, 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 { 2676, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 14, 64, 122, 135, 53, 73, 31, 95, 41, 141, 116, 84, 17, 149, 30, 133, 39, 132, 137, 35, 19, 63, 18, 34, 74, 144, 155, 25, 66, 152, 97, 6, 26, 55, 111, 60, 54, 24, 47, 106, 76, 96, 128, 72, 147, 138, 119, 110, 83, 139, 29, 142, 59, 156, 38, 49, 65, 115, 91, 45, 90, 103, 36, 131, 129, 157, 82, 48, 79, 136, 40, 104, 20, 13, 123, 150, 77, 23, 145, 7, 126, 109, 108, 130, 125, 21, 114, 33, 28, 57, 67, 117, 93, 27, 43, 22, 92, 16, 127, 56, 148, 4, 105, 37, 107, 11, 151, 52, 58, 80, 113, 69, 50, 46, 8, 140, 81, 32, 85, 44, 68, 100, 143, 62, 10, 124, 61, 146, 78, 112, 87, 120, 51, 9, 134, 98, 118, 102, 101, 42, 154, 5, 121, 70, 153, 2, 99, 15, 89, 12, 3, 86, 94, 71, 88, 75 } } } } }, 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 { "26", "1 -0.18", "10 0.3", "11 0.3", "12 0.57", "13 0.36", "14 0.57", "17 0.12", "18 0.57", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.06", "22 0.18", "23 -0.15", "24 -0.15", "3 -0.57", "39 0.37", "4 -0.57", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "5 -0.66", "6 -0.48", "7 -0.73", "8 0.36" } }, { 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 { 7, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 9 15 16 hydrophobe", "6 17 19 20 22 23 24 rings", "6 5 6 10 11 13 14 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }