PC-Compounds ::= { { id { id cid 67555842 }, 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 }, element { cl, cl, o, n, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 19, 20, 20, 20, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 18, 27, 12, 10, 11, 12, 19, 20, 42, 21, 23, 47, 21, 24, 9, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 14, 15, 17, 19, 37, 16, 18, 16, 38, 39, 40, 18, 41, 22, 21, 43, 44, 45, 46, 24, 25, 26, 27, 48, 28, 49, 28, 50 }, order { single, single, double, 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, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 15, top 17, bottom 19, below 37, 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 }, conformers { { x { { -8741, 10, -4 }, { 51965, 10, -4 }, { -23263, 10, -4 }, { -7839, 10, -4 }, { -16381, 10, -4 }, { 1034, 10, -3 }, { 17513, 10, -4 }, { 11583, 10, -4 }, { 771, 10, -3 }, { -1328, 10, -4 }, { -1579, 10, -4 }, { -18437, 10, -4 }, { -33409, 10, -4 }, { -24176, 10, -4 }, { -41155, 10, -4 }, { -34176, 10, -4 }, { -2387, 10, -3 }, { -19676, 10, -4 }, { -26155, 10, -4 }, { -489, 10, -3 }, { 7788, 10, -4 }, { -2933, 10, -3 }, { 22523, 10, -4 }, { 26795, 10, -4 }, { 29947, 10, -4 }, { 39183, 10, -4 }, { 42252, 10, -4 }, { 46806, 10, -4 }, { 15276, 10, -4 }, { 19381, 10, -4 }, { 16315, 10, -4 }, { 2232, 10, -4 }, { 328, 10, -4 }, { -7964, 10, -4 }, { -9081, 10, -4 }, { 393, 10, -3 }, { -40947, 10, -4 }, { -50832, 10, -4 }, { -43518, 10, -4 }, { -37716, 10, -4 }, { -20334, 10, -4 }, { -15975, 10, -4 }, { -5001, 10, -4 }, { -4567, 10, -4 }, { -24545, 10, -4 }, { -37156, 10, -4 }, { 4332, 10, -4 }, { 26272, 10, -4 }, { 42802, 10, -4 }, { 56398, 10, -4 } }, y { { -8753, 10, -4 }, { -3564, 10, -4 }, { -34938, 10, -4 }, { -2591, 10, -3 }, { 19513, 10, -4 }, { 18379, 10, -4 }, { 15619, 10, -4 }, { -34549, 10, -4 }, { -21662, 10, -4 }, { -38546, 10, -4 }, { -14886, 10, -4 }, { -25253, 10, -4 }, { 1565, 10, -3 }, { -11875, 10, -4 }, { 5006, 10, -4 }, { -8277, 10, -4 }, { 9726, 10, -4 }, { -3031, 10, -4 }, { 25071, 10, -4 }, { 26807, 10, -4 }, { 20218, 10, -4 }, { 38111, 10, -4 }, { 12184, 10, -4 }, { 10569, 10, -4 }, { 7981, 10, -4 }, { 4416, 10, -4 }, { 1877, 10, -4 }, { 116, 10, -4 }, { -42268, 10, -4 }, { -32466, 10, -4 }, { -1547, 10, -3 }, { -24035, 10, -4 }, { -44476, 10, -4 }, { -44108, 10, -4 }, { -8746, 10, -4 }, { -8944, 10, -4 }, { 21238, 10, -4 }, { 3164, 10, -4 }, { 8688, 10, -4 }, { -15021, 10, -4 }, { 16337, 10, -4 }, { 9413, 10, -4 }, { 26969, 10, -4 }, { 37232, 10, -4 }, { 45203, 10, -4 }, { 42108, 10, -4 }, { 21094, 10, -4 }, { 9409, 10, -4 }, { 2995, 10, -4 }, { -4654, 10, -4 } }, z { { -28443, 10, -4 }, { -25835, 10, -4 }, { -9158, 10, -4 }, { 5534, 10, -4 }, { 10167, 10, -4 }, { -3163, 10, -4 }, { 17692, 10, -4 }, { 15672, 10, -4 }, { 22796, 10, -4 }, { 8708, 10, -4 }, { 12816, 10, -4 }, { -3298, 10, -4 }, { -6774, 10, -4 }, { -575, 10, -3 }, { 1329, 10, -4 }, { 2468, 10, -4 }, { -16859, 10, -4 }, { -1632, 10, -3 }, { 2391, 10, -4 }, { 14822, 10, -4 }, { 10141, 10, -4 }, { 2675, 10, -4 }, { -4272, 10, -4 }, { 8879, 10, -4 }, { -15313, 10, -4 }, { 11349, 10, -4 }, { -1267, 10, -3 }, { 417, 10, -4 }, { 22475, 10, -4 }, { 8245, 10, -4 }, { 25452, 10, -4 }, { 31996, 10, -4 }, { -335, 10, -4 }, { 15422, 10, -4 }, { 17816, 10, -4 }, { 5514, 10, -4 }, { -12504, 10, -4 }, { -353, 10, -3 }, { 11395, 10, -4 }, { 10226, 10, -4 }, { -24745, 10, -4 }, { 10543, 10, -4 }, { 25778, 10, -4 }, { 1147, 10, -3 }, { 9334, 10, -4 }, { -3703, 10, -4 }, { -10833, 10, -4 }, { -25419, 10, -4 }, { 21482, 10, -4 }, { 2315, 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 "0406D20200000001" }, { 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 { 56005, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45783, 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 { "107951 10 18267881500908606997", "11513181 2 17483366670125592022", "12156800 1 10874928932479693483", "12712778 12 18192407840766426602", "12788726 201 18119537771358350580", "133893 2 17462265968246012259", "14114206 34 18339628018907943156", "14251740 79 18337127712744959590", "14251757 17 18059583455590928958", "14251757 5 18191605235721819518", "14932701 244 17177754463122683852", "15003188 3 17326319430305925475", "15209289 33 18409163350451101745", "15463212 79 18186804690498319188", "18336668 15 17757810261818728802", "20465049 17 18411141350895820339", "20600515 1 16960096266030981583", "20642791 178 17760649166112707337", "20905425 154 18198623237895155037", "21792965 302 17179433455916607280", "22907989 373 17752508682715473194", "23559900 14 18201437013121904224", "35225 105 18046380592778598047", "5282940 2 18047195146205976778", "7226269 152 18339911685045546008" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55417, 10, -2 }, { 777, 10, -2 }, { 445, 10, -2 }, { 232, 10, -2 }, { 694, 10, -2 }, { 261, 10, -2 }, { 95, 10, -2 }, { -296, 10, -2 }, { 347, 10, -2 }, { -309, 10, -2 }, { -211, 10, -2 }, { 15, 10, -1 }, { 54, 10, -2 }, { -75, 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 { 1181358, 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 { 3118, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 56, 164, 152, 52, 49, 36, 124, 166, 107, 59, 139, 37, 82, 120, 111, 161, 150, 117, 74, 109, 2, 116, 103, 91, 79, 84, 148, 13, 54, 90, 21, 118, 46, 122, 44, 81, 125, 153, 104, 77, 53, 100, 69, 135, 10, 38, 133, 130, 47, 149, 102, 151, 42, 26, 92, 55, 32, 167, 75, 98, 121, 33, 11, 57, 154, 22, 140, 145, 128, 165, 51, 45, 144, 39, 29, 105, 170, 157, 80, 95, 162, 89, 31, 73, 48, 93, 4, 66, 86, 25, 24, 99, 16, 17, 41, 35, 5, 40, 68, 146, 62, 159, 27, 9, 19, 28, 7, 76, 112, 143, 96, 6, 127, 119, 60, 18, 23, 64, 65, 83, 85, 110, 160, 106, 58, 50, 114, 72, 97, 108, 141, 71, 136, 20, 137, 129, 3, 67, 70, 156, 171, 94, 87, 115, 126, 34, 169, 12, 123, 88, 113, 78, 30, 8, 63, 158, 132, 155, 131, 147, 138, 168, 134, 43, 61, 101, 14, 142, 15, 163 } } } } }, 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 { "35", "1 -0.14", "10 0.3", "11 0.3", "12 0.62", "13 0.28", "14 0.01", "15 0.14", "16 -0.29", "17 -0.29", "18 0.14", "19 -0.04", "2 -0.18", "20 0.55", "21 0.01", "22 -0.3", "23 -0.15", "24 0.23", "25 -0.15", "26 -0.15", "27 0.18", "28 -0.15", "3 -0.57", "4 -0.66", "40 0.15", "41 0.15", "42 0.4", "45 0.15", "46 0.15", "47 0.27", "48 0.15", "49 0.15", "5 -0.87", "50 0.15", "6 0.03", "7 -0.57" } }, { 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 { 74, 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 { "9", "1 3 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "3 6 7 21 cation", "5 4 8 9 10 11 rings", "5 6 7 21 23 24 rings", "6 13 14 15 16 17 18 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 28, 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 2 } } }