PC-Compounds ::= { { id { id cid 70874582 }, 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 }, element { o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 24 }, aid2 { 18, 51, 18, 23, 24, 5, 9, 13, 14, 8, 25, 26, 7, 8, 11, 10, 15, 27, 28, 29, 11, 30, 31, 12, 32, 33, 34, 16, 17, 18, 35, 36, 37, 38, 39, 40, 19, 20, 41, 42, 43, 44, 45, 46, 21, 47, 22, 48, 23, 49, 23, 50, 52, 53, 54 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 10, bottom 15, below 27, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 30237, 10, -4 }, { 34201, 10, -4 }, { 29324, 10, -4 }, { -43476, 10, -4 }, { -39367, 10, -4 }, { -1648, 10, -3 }, { -1958, 10, -4 }, { -24177, 10, -4 }, { -36681, 10, -4 }, { 2481, 10, -4 }, { -22263, 10, -4 }, { 14802, 10, -4 }, { -39458, 10, -4 }, { -58757, 10, -4 }, { 6428, 10, -4 }, { 17707, 10, -4 }, { 12093, 10, -4 }, { 27352, 10, -4 }, { 13353, 10, -4 }, { 7199, 10, -4 }, { 21049, 10, -4 }, { 14896, 10, -4 }, { 21821, 10, -4 }, { 29672, 10, -4 }, { -4397, 10, -3 }, { -43234, 10, -4 }, { -1012, 10, -4 }, { -2067, 10, -3 }, { -22079, 10, -4 }, { -4197, 10, -3 }, { -3738, 10, -3 }, { 4373, 10, -4 }, { -5814, 10, -4 }, { -16687, 10, -4 }, { -42907, 10, -4 }, { -28617, 10, -4 }, { -43915, 10, -4 }, { -62212, 10, -4 }, { -61973, 10, -4 }, { -63885, 10, -4 }, { 9362, 10, -4 }, { 19363, 10, -4 }, { 2671, 10, -3 }, { 2907, 10, -4 }, { 11119, 10, -4 }, { 20318, 10, -4 }, { 12853, 10, -4 }, { 1968, 10, -4 }, { 26423, 10, -4 }, { 15068, 10, -4 }, { 38266, 10, -4 }, { 36098, 10, -4 }, { 34212, 10, -4 }, { 19759, 10, -4 } }, y { { 12691, 10, -4 }, { 20074, 10, -4 }, { -38271, 10, -4 }, { -4963, 10, -4 }, { 1579, 10, -4 }, { 5742, 10, -4 }, { 8969, 10, -4 }, { 206, 10, -3 }, { 2649, 10, -4 }, { 19991, 10, -4 }, { 6068, 10, -4 }, { 28706, 10, -4 }, { -19852, 10, -4 }, { -4119, 10, -4 }, { -3685, 10, -4 }, { 38507, 10, -4 }, { 3707, 10, -3 }, { 20216, 10, -4 }, { -7978, 10, -4 }, { -11016, 10, -4 }, { -19598, 10, -4 }, { -22637, 10, -4 }, { -26928, 10, -4 }, { -45278, 10, -4 }, { -3672, 10, -4 }, { 11862, 10, -4 }, { 13305, 10, -4 }, { -7696, 10, -4 }, { 9288, 10, -4 }, { 12062, 10, -4 }, { -3303, 10, -4 }, { 1559, 10, -3 }, { 27086, 10, -4 }, { 8743, 10, -4 }, { -24695, 10, -4 }, { -21266, 10, -4 }, { -25239, 10, -4 }, { 6277, 10, -4 }, { -8475, 10, -4 }, { -95, 10, -2 }, { 4545, 10, -3 }, { 3323, 10, -3 }, { 44436, 10, -4 }, { 42951, 10, -4 }, { 30808, 10, -4 }, { 44055, 10, -4 }, { -2373, 10, -4 }, { -789, 10, -3 }, { -2289, 10, -3 }, { -2784, 10, -3 }, { 7219, 10, -4 }, { -54031, 10, -4 }, { -39216, 10, -4 }, { -49005, 10, -4 } }, z { { -11105, 10, -4 }, { 9965, 10, -4 }, { 1806, 10, -4 }, { -998, 10, -4 }, { 12363, 10, -4 }, { 1965, 10, -4 }, { 3911, 10, -4 }, { 14396, 10, -4 }, { -12636, 10, -4 }, { -6095, 10, -4 }, { -10161, 10, -4 }, { -2274, 10, -4 }, { -1227, 10, -4 }, { -2611, 10, -4 }, { 335, 10, -3 }, { -1384, 10, -3 }, { 10354, 10, -4 }, { -175, 10, -4 }, { 14673, 10, -4 }, { -8492, 10, -4 }, { 14153, 10, -4 }, { -9012, 10, -4 }, { 231, 10, -3 }, { -10619, 10, -4 }, { 20827, 10, -4 }, { 12675, 10, -4 }, { 13937, 10, -4 }, { 17976, 10, -4 }, { 22374, 10, -4 }, { -14622, 10, -4 }, { -21827, 10, -4 }, { -15978, 10, -4 }, { -7499, 10, -4 }, { -19079, 10, -4 }, { -10435, 10, -4 }, { -702, 10, -4 }, { 7212, 10, -4 }, { -2374, 10, -4 }, { -12137, 10, -4 }, { 5441, 10, -4 }, { -15337, 10, -4 }, { -23302, 10, -4 }, { -11836, 10, -4 }, { 9327, 10, -4 }, { 19282, 10, -4 }, { 12307, 10, -4 }, { 23969, 10, -4 }, { -17478, 10, -4 }, { 23004, 10, -4 }, { -18528, 10, -4 }, { -976, 10, -3 }, { -9214, 10, -4 }, { -18531, 10, -4 }, { -13415, 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 "043975D600000001" }, { 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 { 707614, 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 { 40655, 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 { "11069576 57 18056455452632756447", "11488393 25 18335434494687126242", "11578080 2 16662306443597773174", "12107183 9 18054800477621946257", "12363563 72 18192150387093844027", "12553582 1 17975135340429066955", "12592029 89 18264485251314037033", "12788726 201 17251743460396950163", "12839892 36 18122047965121325867", "13009979 54 17773607013688274555", "13140716 1 18123466347916654113", "133893 2 18337410273989875473", "13533116 47 18412824699441093699", "13681431 1 18336266734583730616", "13955234 65 18341051912731082027", "14251757 5 17541945282250664693", "14787075 74 18114754724670488122", "14844126 61 17398672303002679602", "14955137 171 18340477946254988384", "15502722 9 18335699472672898741", "15849732 13 18115576197443187464", "17492 89 18411983547102273307", "17539 30 17616248083422391230", "17980427 26 17476138669515044888", "1813 80 18056489343607446998", "19591789 44 17978789343753253775", "20028762 73 18054787557490271462", "20101258 96 17979365157381698546", "20197701 30 18051968418076450241", "20567600 347 18044372970524902379", "20600515 1 17483120344991965288", "20645477 70 18334848425372824687", "20905425 154 18264767671357938164", "21033648 29 12686745244490735917", "21054139 6 17984127438742013759", "21421861 104 18338246985454351009", "21452121 199 18265330603930802674", "21524375 3 18048597315494325600", "23419403 2 17461965896176987196", "23557571 272 17690821382088367338", "23559900 14 18412820275197588851", "23598288 3 17399266064976959678", "3057174 1 18047204217113434020", "3060560 45 18336543944890245828", "404807 78 16818522101490458127", "4280585 95 18191579753554888394", "4340502 62 18196095658748254363", "4409770 3 17183347214209401157", "458136 41 18192448565287708265", "474 4 18265338489490972385", "59755656 215 18409730685840815989", "6138700 20 18408609171723044036", "633830 44 18055657232786584149", "6442390 28 17834398204228856085", "6669772 16 18268999859522803964", "70251023 43 18120940512036034259", "7364860 26 18410291427922103291", "81228 2 17545874928202934240", "8272917 22 18335983151215927433" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4763, 10, -1 }, { 793, 10, -2 }, { 51, 10, -1 }, { 141, 10, -2 }, { 1215, 10, -2 }, { 124, 10, -2 }, { 14, 10, -2 }, { 302, 10, -2 }, { -43, 10, -2 }, { -853, 10, -2 }, { -116, 10, -2 }, { -17, 10, -2 }, { -12, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 987904, 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 { 2725, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 190, 60, 195, 178, 188, 95, 103, 164, 85, 131, 219, 194, 97, 142, 83, 147, 217, 163, 207, 132, 140, 157, 62, 68, 174, 88, 155, 92, 125, 136, 59, 203, 11, 153, 121, 220, 202, 74, 91, 84, 26, 77, 79, 177, 204, 114, 156, 159, 110, 169, 161, 73, 54, 200, 135, 139, 209, 196, 82, 198, 162, 105, 158, 185, 191, 165, 122, 81, 63, 87, 99, 213, 168, 58, 152, 184, 65, 211, 180, 192, 80, 101, 109, 172, 167, 214, 141, 5, 179, 181, 55, 208, 176, 78, 124, 127, 119, 183, 151, 48, 138, 145, 143, 52, 149, 89, 45, 175, 130, 72, 193, 117, 186, 118, 94, 66, 69, 173, 146, 102, 24, 75, 123, 150, 64, 205, 93, 189, 31, 37, 47, 187, 137, 107, 43, 206, 148, 20, 197, 134, 34, 212, 28, 40, 98, 70, 100, 76, 30, 210, 218, 56, 21, 53, 115, 199, 61, 57, 144, 27, 106, 166, 86, 104, 133, 41, 44, 16, 126, 171, 129, 29, 215, 108, 111, 112, 116, 46, 42, 32, 96, 7, 17, 216, 2, 39, 113, 15, 38, 128, 49, 160, 8, 18, 201, 33, 154, 9, 120, 90, 14, 13, 23, 19, 170, 36, 182, 22, 12, 25, 71, 10, 6, 51, 67, 3, 35, 4, 50 } } } } }, 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 { "23", "1 -0.65", "11 -0.29", "12 0.06", "15 -0.14", "18 0.66", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.28", "3 -0.36", "34 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.5", "6 -0.28", "7 0.28", "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 { 68, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 1 2 18 anion", "3 12 16 17 hydrophobe", "3 4 13 14 hydrophobe", "6 15 19 20 21 22 23 rings", "6 4 5 6 8 9 11 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 1 } } }