PC-Compounds ::= { { id { id cid 69646101 }, 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 }, element { cl, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16 }, aid2 { 17, 5, 7, 12, 4, 5, 6, 18, 9, 10, 19, 20, 21, 8, 11, 8, 22, 23, 24, 25, 26, 27, 28, 29, 30, 13, 14, 31, 32, 33, 15, 34, 16, 35, 17, 36, 17, 37 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 5, below 18, parity counterclockwise, 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 }, conformers { { x { { 54917, 10, -4 }, { -32455, 10, -4 }, { -13388, 10, -4 }, { -9119, 10, -4 }, { -28367, 10, -4 }, { -4751, 10, -4 }, { -25195, 10, -4 }, { -10357, 10, -4 }, { -9705, 10, -4 }, { -17938, 10, -4 }, { 9978, 10, -4 }, { -46894, 10, -4 }, { 17428, 10, -4 }, { 16427, 10, -4 }, { 31324, 10, -4 }, { 30324, 10, -4 }, { 37772, 10, -4 }, { -12433, 10, -4 }, { 1196, 10, -4 }, { -34371, 10, -4 }, { -3079, 10, -3 }, { -26915, 10, -4 }, { -2889, 10, -3 }, { -4221, 10, -4 }, { -19914, 10, -4 }, { -4785, 10, -4 }, { -4567, 10, -4 }, { -28076, 10, -4 }, { -18578, 10, -4 }, { -13641, 10, -4 }, { -49879, 10, -4 }, { -50242, 10, -4 }, { -52295, 10, -4 }, { 12603, 10, -4 }, { 10803, 10, -4 }, { 37001, 10, -4 }, { 35214, 10, -4 } }, y { { 416, 10, -4 }, { 9654, 10, -4 }, { -6233, 10, -4 }, { -19809, 10, -4 }, { -4069, 10, -4 }, { 531, 10, -3 }, { 19213, 10, -4 }, { 16848, 10, -4 }, { -19518, 10, -4 }, { -30932, 10, -4 }, { 4103, 10, -4 }, { 11329, 10, -4 }, { 5704, 10, -4 }, { 1365, 10, -4 }, { 4566, 10, -4 }, { 227, 10, -4 }, { 1827, 10, -4 }, { -6588, 10, -4 }, { -21983, 10, -4 }, { -10867, 10, -4 }, { -616, 10, -3 }, { 29322, 10, -4 }, { 18997, 10, -4 }, { 25118, 10, -4 }, { -19789, 10, -4 }, { -28504, 10, -4 }, { -10999, 10, -4 }, { -30834, 10, -4 }, { -30439, 10, -4 }, { -40687, 10, -4 }, { 21535, 10, -4 }, { 9299, 10, -4 }, { 4629, 10, -4 }, { 7816, 10, -4 }, { 137, 10, -4 }, { 5831, 10, -4 }, { -19, 10, -2 } }, z { { 1599, 10, -4 }, { 4685, 10, -4 }, { 4861, 10, -4 }, { -9, 10, -2 }, { 152, 10, -3 }, { -26, 10, -4 }, { -3808, 10, -4 }, { -4109, 10, -4 }, { -16131, 10, -4 }, { 466, 10, -3 }, { 374, 10, -4 }, { 3137, 10, -4 }, { -1131, 10, -3 }, { 12436, 10, -4 }, { -10932, 10, -4 }, { 12814, 10, -4 }, { 1131, 10, -4 }, { 15812, 10, -4 }, { 213, 10, -3 }, { 7684, 10, -4 }, { -8949, 10, -4 }, { 82, 10, -4 }, { -14144, 10, -4 }, { -7597, 10, -4 }, { -20053, 10, -4 }, { -20058, 10, -4 }, { -20621, 10, -4 }, { 537, 10, -4 }, { 15581, 10, -4 }, { 2098, 10, -4 }, { 578, 10, -3 }, { -7101, 10, -4 }, { 9918, 10, -4 }, { -20822, 10, -4 }, { 21658, 10, -4 }, { -20115, 10, -4 }, { 22286, 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 "0426B71500000001" }, { 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 { 465958, 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 { 20297, 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 { "11132069 177 18411705361700979765", "12236239 1 17748829605113710072", "12346177 29 18201148948884211006", "124424 183 17489587861944963642", "12500047 106 18343860022357442186", "12592029 89 18262525771190422411", "13140716 1 18266744764720278417", "13538477 17 18114180881930346118", "13544592 145 18129112147273437150", "13581323 91 18408880728871214256", "13583140 156 16660361476701569477", "14115302 16 18411426111438265576", "15042514 8 18335146440057712795", "15279307 12 18113614569297432186", "15309172 13 18337397050075656337", "15375358 24 17346881152538215376", "15669948 3 18335142041646827908", "15775835 57 18341328911903444635", "15852999 172 18200883884988023039", "16752209 62 18337944714251345315", "16945 1 18408041827406025577", "18186145 218 17632570514036473009", "187816 3 17560799905402381409", "19422 9 17895762923101098726", "200 152 16298102085930916880", "20279233 1 17346604088466505172", "20510252 161 18270120097914255001", "20600515 1 18271536350679955116", "20645476 183 18113900455115683339", "20645477 56 18411699885454290008", "20645477 70 16558477383713751556", "20681677 155 18408322194476314050", "21501502 16 18125718130661239796", "21524375 3 18341892948863477679", "22224240 67 18341619196739203721", "23402539 116 18343013380960708093", "23419403 2 17198312903678823087", "23557571 272 18200035182813925856", "23559900 14 18272654537547350148", "23598288 3 18116728497822739435", "23598291 2 17822860908533313422", "23728640 28 18410011069590021083", "2748010 2 18047761403595264013", "34934 24 18187372085616285156", "366044 4 18412826859134215377", "4175511 318 18113333102915735981", "465052 167 17823155543812097409", "5706482 22 18411136927000494419", "58051976 100 18409733980333582150", "69090 78 18413386527368716645", "7364860 26 17767403483522476679", "74978 22 18336262465317627580", "77492 1 17749106720724742156", "81228 2 18124295349919510099", "81539 233 18191020106689059431", "90525 40 18187359900587831038", "9709674 26 18343026592596712710" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34674, 10, -2 }, { 805, 10, -2 }, { 224, 10, -2 }, { 117, 10, -2 }, { 587, 10, -2 }, { 169, 10, -2 }, { 17, 10, -2 }, { -237, 10, -2 }, { -108, 10, -2 }, { -279, 10, -2 }, { 24, 10, -2 }, { 5, 10, -1 }, { 21, 10, -2 }, { -19, 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 { 71277, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2021, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 5, 6, 7, 2, 3 } } } } }, 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 { "19", "1 -0.18", "11 0.03", "12 0.27", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.18", "2 -0.81", "24 0.15", "3 0.14", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "5 0.27", "6 -0.17", "7 0.41", "8 -0.29" } }, { 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 { 28, 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 { "4", "1 2 cation", "3 4 9 10 hydrophobe", "6 11 13 14 15 16 17 rings", "6 2 3 5 6 7 8 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }