PC-Compounds ::= { { id { id cid 72201042 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 8, 9, 10, 6, 12, 32, 12, 16, 5, 16, 17, 22, 7, 8, 23, 9, 24, 25, 26, 27, 28, 29, 11, 30, 31, 13, 14, 15, 18, 33, 19, 34, 17, 35, 21, 36, 20, 37, 20, 38, 39, 22, 40, 41 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 8, bottom 7, below 23, 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, 38, 39, 40, 41 }, conformers { { x { { -2182, 10, -3 }, { 13332, 10, -4 }, { 21744, 10, -4 }, { 43521, 10, -4 }, { 52254, 10, -4 }, { 981, 10, -4 }, { -6172, 10, -4 }, { -8873, 10, -4 }, { -19601, 10, -4 }, { -32441, 10, -4 }, { -37936, 10, -4 }, { 23175, 10, -4 }, { -48651, 10, -4 }, { -3231, 10, -3 }, { 35486, 10, -4 }, { 31904, 10, -4 }, { 45126, 10, -4 }, { -53742, 10, -4 }, { -37398, 10, -4 }, { -48115, 10, -4 }, { 33451, 10, -4 }, { 46084, 10, -4 }, { 2855, 10, -4 }, { -7779, 10, -4 }, { -664, 10, -4 }, { -8167, 10, -4 }, { -6843, 10, -4 }, { -18862, 10, -4 }, { -27496, 10, -4 }, { -40777, 10, -4 }, { -29292, 10, -4 }, { 1416, 10, -3 }, { -53114, 10, -4 }, { -2399, 10, -3 }, { 36231, 10, -4 }, { 54386, 10, -4 }, { -62082, 10, -4 }, { -33024, 10, -4 }, { -52078, 10, -4 }, { 26369, 10, -4 }, { 51094, 10, -4 } }, y { { 15711, 10, -4 }, { 20228, 10, -4 }, { -367, 10, -4 }, { -6777, 10, -4 }, { -17162, 10, -4 }, { 18126, 10, -4 }, { 31359, 10, -4 }, { 10012, 10, -4 }, { 30165, 10, -4 }, { 11934, 10, -4 }, { -1739, 10, -4 }, { 1106, 10, -3 }, { -3124, 10, -4 }, { -13023, 10, -4 }, { 14495, 10, -4 }, { -9405, 10, -4 }, { 5255, 10, -4 }, { -15794, 10, -4 }, { -25691, 10, -4 }, { -27077, 10, -4 }, { -21975, 10, -4 }, { -26212, 10, -4 }, { 13226, 10, -4 }, { 32379, 10, -4 }, { 40216, 10, -4 }, { -627, 10, -4 }, { 11185, 10, -4 }, { 34374, 10, -4 }, { 35449, 10, -4 }, { 19049, 10, -4 }, { 12535, 10, -4 }, { 28818, 10, -4 }, { 558, 10, -3 }, { -12088, 10, -4 }, { 24029, 10, -4 }, { 6725, 10, -4 }, { -16874, 10, -4 }, { -34476, 10, -4 }, { -36942, 10, -4 }, { -27274, 10, -4 }, { -35563, 10, -4 } }, z { { -1802, 10, -4 }, { 762, 10, -4 }, { -5057, 10, -4 }, { 2862, 10, -4 }, { 2202, 10, -4 }, { -6411, 10, -4 }, { -9217, 10, -4 }, { 1964, 10, -4 }, { -213, 10, -3 }, { 7404, 10, -4 }, { 4318, 10, -4 }, { 128, 10, -3 }, { -4504, 10, -4 }, { 10283, 10, -4 }, { 923, 10, -3 }, { -4331, 10, -4 }, { 9585, 10, -4 }, { -736, 10, -3 }, { 7427, 10, -4 }, { -1395, 10, -4 }, { -9723, 10, -4 }, { -5385, 10, -4 }, { -16058, 10, -4 }, { -20025, 10, -4 }, { -5879, 10, -4 }, { -523, 10, -4 }, { 12696, 10, -4 }, { 7981, 10, -4 }, { -7568, 10, -4 }, { 6554, 10, -4 }, { 17912, 10, -4 }, { 6138, 10, -4 }, { -9239, 10, -4 }, { 17212, 10, -4 }, { 1429, 10, -3 }, { 15011, 10, -4 }, { -14233, 10, -4 }, { 12079, 10, -4 }, { -3617, 10, -4 }, { -15927, 10, -4 }, { -7434, 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 "044DB35200000001" }, { 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 { 536513, 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 { 40723, 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 { "10042902 136 18338248097697510102", "108634 29 18114467880636440026", "10968037 57 18412270519235741467", "11552529 35 18059856142890361881", "12363563 72 18261965132045294529", "12596602 18 16271646792584395978", "12623949 98 17988373636426022054", "12892183 10 17917991697966607464", "13255334 9 18411705357158060114", "13402501 40 18411138038954250187", "13533116 47 18200031875825881313", "13544653 18 18343587369106589577", "13911882 115 18343021103860097082", "14429115 67 18343025531739413455", "1454969 45 18265333005313757140", "14681488 357 17987819439684684294", "14790565 3 17473263657515969188", "14848178 5 18410852200638458727", "14866123 147 18267308634587946489", "14950920 106 17131834269883128899", "15052358 14 18115012036429691261", "15352361 1 18409730685808835759", "17857418 61 18411419501003295786", "17959699 21 8358258150574013460", "1813 80 17676210190651391341", "19141452 34 18339649928079451449", "20403669 9 18410577266696733239", "21315759 227 17825385438839626299", "21673915 165 18341611542252919898", "221490 88 18341612560835272300", "22620623 9 17240749645816411573", "23559900 14 18410848867596644329", "23572383 38 18336538438778972307", "3004659 81 17967531310962558173", "312425 54 18131072597642923505", "316301 35 18337668595383637642", "339767 52 18337662126782854203", "3421961 26 18339922748237988177", "38570 142 14260216778557785136", "46194498 28 17242446360056693301", "5104073 3 18130787832652802808", "5207 123 18408318921917034237", "5365585 94 18188218688316330467", "56633871 153 18339376214361547243", "5924683 9 18343584015043060521", "613672 6 18262230144454635923", "7970288 3 18338515369471274955", "8863177 126 18270401582134787438", "9709674 26 18409450279999601977" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42784, 10, -2 }, { 1283, 10, -2 }, { 38, 10, -1 }, { 98, 10, -2 }, { 34, 10, -2 }, { 36, 10, -2 }, { 4, 10, -2 }, { -1108, 10, -2 }, { 55, 10, -2 }, { -85, 10, -2 }, { -72, 10, -2 }, { 3, 10, -2 }, { -4, 10, -2 }, { 11, 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 { 931027, 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 { 2335, 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, 18, 89, 104, 12, 44, 72, 56, 97, 75, 26, 91, 61, 52, 79, 14, 39, 99, 65, 108, 25, 85, 28, 30, 36, 10, 17, 98, 35, 38, 68, 93, 73, 70, 47, 54, 50, 95, 9, 20, 19, 29, 77, 22, 106, 71, 110, 101, 51, 31, 74, 109, 15, 8, 64, 7, 43, 2, 84, 105, 5, 58, 103, 41, 90, 88, 87, 46, 66, 59, 86, 42, 55, 21, 48, 100, 102, 57, 34, 3, 37, 13, 53, 63, 11, 62, 60, 96, 49, 92, 6, 33, 81, 107, 69, 27, 78, 40, 83, 32, 4, 23, 45, 94, 67, 76, 16, 82, 80, 24 } } } } }, 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 { "31", "1 -0.81", "10 0.41", "11 -0.14", "12 0.49", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.03", "17 -0.18", "18 -0.15", "19 -0.15", "2 -0.82", "20 -0.15", "21 -0.15", "22 0.14", "3 -0.58", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.6", "40 0.15", "41 0.15", "5 -0.71", "6 0.37", "8 0.27", "9 0.27" } }, { 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 { 5, 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 { "8", "1 1 cation", "1 2 donor", "1 5 acceptor", "3 2 3 12 cation", "5 1 6 7 8 9 rings", "5 4 5 16 21 22 rings", "6 11 13 14 18 19 20 rings", "6 3 4 12 15 16 17 rings" } } }, count { heavy-atom 22, 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 4 } } }