PC-Compounds ::= { { id { id cid 54715987 }, 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 }, element { f, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25 }, aid2 { 22, 13, 40, 11, 6, 11, 14, 6, 7, 8, 9, 10, 26, 27, 28, 29, 30, 31, 32, 33, 34, 13, 35, 12, 13, 15, 16, 17, 18, 19, 20, 36, 21, 37, 23, 38, 24, 39, 22, 41, 22, 42, 25, 43, 25, 44, 45 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { -5311, 10, -3 }, { 27939, 10, -4 }, { 6647, 10, -4 }, { -6705, 10, -4 }, { -19953, 10, -4 }, { -6958, 10, -4 }, { -16998, 10, -4 }, { -27316, 10, -4 }, { -28773, 10, -4 }, { 4514, 10, -4 }, { 559, 10, -3 }, { 18246, 10, -4 }, { 17293, 10, -4 }, { -18713, 10, -4 }, { 31265, 10, -4 }, { -24278, 10, -4 }, { -24769, 10, -4 }, { 37528, 10, -4 }, { 37335, 10, -4 }, { -35899, 10, -4 }, { -3639, 10, -3 }, { -41956, 10, -4 }, { 49863, 10, -4 }, { 49668, 10, -4 }, { 55932, 10, -4 }, { -12395, 10, -4 }, { -11117, 10, -4 }, { -2643, 10, -3 }, { -35472, 10, -4 }, { -20571, 10, -4 }, { -32485, 10, -4 }, { -22888, 10, -4 }, { -35788, 10, -4 }, { -35204, 10, -4 }, { 5177, 10, -4 }, { -19609, 10, -4 }, { -20342, 10, -4 }, { 32918, 10, -4 }, { 32574, 10, -4 }, { 24805, 10, -4 }, { -40226, 10, -4 }, { -41055, 10, -4 }, { 54739, 10, -4 }, { 54395, 10, -4 }, { 65535, 10, -4 } }, y { { 28544, 10, -4 }, { -25509, 10, -4 }, { 17085, 10, -4 }, { -2276, 10, -4 }, { -23886, 10, -4 }, { -16332, 10, -4 }, { -3894, 10, -3 }, { -19691, 10, -4 }, { -20739, 10, -4 }, { -23308, 10, -4 }, { 4792, 10, -4 }, { -3393, 10, -4 }, { -16781, 10, -4 }, { 5702, 10, -4 }, { 3479, 10, -4 }, { 9991, 10, -4 }, { 9127, 10, -4 }, { 6065, 10, -4 }, { 7404, 10, -4 }, { 17705, 10, -4 }, { 1684, 10, -3 }, { 21129, 10, -4 }, { 12575, 10, -4 }, { 13914, 10, -4 }, { 16499, 10, -4 }, { -42715, 10, -4 }, { -41932, 10, -4 }, { -44512, 10, -4 }, { -12625, 10, -4 }, { -16355, 10, -4 }, { -28413, 10, -4 }, { -18854, 10, -4 }, { -12525, 10, -4 }, { -29337, 10, -4 }, { -3409, 10, -3 }, { 7446, 10, -4 }, { 6246, 10, -4 }, { 3074, 10, -4 }, { 5465, 10, -4 }, { -34683, 10, -4 }, { 21057, 10, -4 }, { 19586, 10, -4 }, { 1459, 10, -3 }, { 16972, 10, -4 }, { 21569, 10, -4 } }, z { { 8, 10, -4 }, { 1435, 10, -4 }, { -264, 10, -4 }, { 169, 10, -4 }, { -402, 10, -4 }, { 673, 10, -4 }, { -861, 10, -4 }, { -13211, 10, -4 }, { 11771, 10, -4 }, { 1049, 10, -4 }, { -149, 10, -4 }, { 22, 10, -3 }, { 955, 10, -4 }, { 128, 10, -4 }, { -58, 10, -4 }, { 12179, 10, -4 }, { -11961, 10, -4 }, { -1225, 10, -3 }, { 11871, 10, -4 }, { 1214, 10, -3 }, { -12001, 10, -4 }, { 49, 10, -4 }, { -12514, 10, -4 }, { 11609, 10, -4 }, { -584, 10, -4 }, { 8357, 10, -4 }, { -9628, 10, -4 }, { -1753, 10, -4 }, { -11624, 10, -4 }, { -21168, 10, -4 }, { -17466, 10, -4 }, { 20827, 10, -4 }, { 10256, 10, -4 }, { 14077, 10, -4 }, { 1269, 10, -4 }, { 21659, 10, -4 }, { -21459, 10, -4 }, { -21633, 10, -4 }, { 21452, 10, -4 }, { 2021, 10, -4 }, { 21519, 10, -4 }, { -21414, 10, -4 }, { -22006, 10, -4 }, { 20896, 10, -4 }, { -788, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342E65300000001" }, { 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 { 1216427, 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 { 30447, 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 { "10411042 1 17617940678431892418", "10493431 412 18410013217442700181", "10498660 4 18342177782578778856", "1100329 8 18266737970372608250", "11135609 187 18337375068876491605", "11405975 8 18410011010145982378", "12107183 9 18190446183352920242", "12173636 292 18341051818073041573", "12236239 1 17460019903126134064", "12293681 160 17845931823691468377", "12390115 104 18341062872960152369", "12403814 3 17458340844958212957", "12788726 201 17975422630843873238", "13140716 1 18336826377539350626", "13224815 77 18335138722027608554", "13540713 4 18339096911868583274", "13540713 5 18337655452166799514", "14142880 1 18261387879998477415", "14178342 30 18337386136495036042", "14251764 38 18126558157819576680", "14790565 3 18196940959235276873", "15342168 16 18336549305062107485", "16087824 20 18339922736693484167", "16752209 62 18266450087267346226", "16945 1 18266457805023176038", "17980427 23 17531812475817004292", "204376 136 18337392634880787913", "20739085 24 17975152945199481833", "21033648 29 17750511767593999621", "21236236 1 18339078302112146340", "21279426 13 18271538520376353062", "21756936 100 17488763193469027833", "22182313 1 18270418151548929414", "2334 1 18410011039667720066", "23557571 272 18200887282639366076", "23558518 356 17972319782880904873", "23559900 14 18271815614507390876", "25147074 1 18336812131180230818", "2748010 2 18338527351897073047", "283562 15 18192988450924385002", "335352 9 18338517414128519582", "34934 24 18408039589443461752", "350125 39 18265340688535216593", "469060 322 18117012167712088995", "474 4 18125720085224280819", "5048184 11 18410013217126078588", "5104073 3 18334285492699220880", "53917941 68 18411972577106699533", "56616090 163 18411707560597401046", "59755656 520 18412262809310665260", "6034566 193 18260840327075908277", "633830 44 17914622648726587637", "7808743 9 18335986449803902660", "9862522 239 17967522459045874829", "9981440 41 18410282636103703474" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49049, 10, -2 }, { 1036, 10, -2 }, { 362, 10, -2 }, { 122, 10, -2 }, { 937, 10, -2 }, { 23, 10, -1 }, { 5, 10, -2 }, { -85, 10, -1 }, { 2, 10, -1 }, { -422, 10, -2 }, { -6, 10, -2 }, { -4, 10, -2 }, { -31, 10, -2 }, { -8, 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 { 1073696, 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 { 2688, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1 } } } } }, 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 { "33", "1 -0.19", "10 -0.15", "11 0.62", "12 -0.01", "13 0.08", "14 0.12", "15 0.03", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 0.19", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.57", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.29", "40 0.45", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 0.14", "6 -0.03" } }, { 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 { 3, 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 { "6", "1 2 donor", "1 3 acceptor", "4 5 7 8 9 hydrophobe", "6 14 16 17 20 21 22 rings", "6 15 18 19 23 24 25 rings", "6 4 6 10 11 12 13 rings" } } }, count { heavy-atom 25, 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 3 } } }