PC-Compounds ::= { { id { id cid 9552079 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { cl, cl, n, n, n, n, n, n, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32 }, aid2 { 33, 34, 17, 19, 18, 20, 19, 21, 20, 22, 19, 47, 48, 20, 49, 50, 21, 23, 51, 22, 24, 52, 21, 61, 62, 22, 63, 64, 14, 15, 35, 36, 16, 37, 38, 17, 39, 40, 18, 41, 42, 43, 44, 45, 46, 25, 27, 26, 28, 29, 53, 30, 54, 31, 55, 32, 56, 33, 57, 34, 58, 33, 59, 34, 60 }, order { single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 19, right 21, rtop 11, rbottom 9, parity opposite, type planar }, planar { left 6, ltop -1, lbottom 20, right 22, rtop 12, rbottom 10, parity opposite, type planar } }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 71659, 10, -4 }, { -70962, 10, -4 }, { 32431, 10, -4 }, { -32666, 10, -4 }, { 50649, 10, -4 }, { -50751, 10, -4 }, { 53743, 10, -4 }, { -54037, 10, -4 }, { 60004, 10, -4 }, { -6007, 10, -3 }, { 53335, 10, -4 }, { -53675, 10, -4 }, { 7407, 10, -4 }, { -7759, 10, -4 }, { 10991, 10, -4 }, { -11339, 10, -4 }, { 26045, 10, -4 }, { -26399, 10, -4 }, { 45254, 10, -4 }, { -45471, 10, -4 }, { 54462, 10, -4 }, { -54628, 10, -4 }, { 62766, 10, -4 }, { -6265, 10, -3 }, { 66115, 10, -4 }, { -65908, 10, -4 }, { 62164, 10, -4 }, { -61959, 10, -4 }, { 68862, 10, -4 }, { -68474, 10, -4 }, { 64911, 10, -4 }, { -64526, 10, -4 }, { 68259, 10, -4 }, { -67784, 10, -4 }, { 11651, 10, -4 }, { 11817, 10, -4 }, { -12038, 10, -4 }, { -12125, 10, -4 }, { 6349, 10, -4 }, { 6846, 10, -4 }, { -7099, 10, -4 }, { -679, 10, -3 }, { 27832, 10, -4 }, { 3008, 10, -3 }, { -30527, 10, -4 }, { -28189, 10, -4 }, { 6371, 10, -3 }, { 50443, 10, -4 }, { -63979, 10, -4 }, { -50823, 10, -4 }, { 60925, 10, -4 }, { -61052, 10, -4 }, { 67045, 10, -4 }, { -66903, 10, -4 }, { 59559, 10, -4 }, { -59424, 10, -4 }, { 71538, 10, -4 }, { -71081, 10, -4 }, { 64403, 10, -4 }, { -63952, 10, -4 }, { 56528, 10, -4 }, { 49401, 10, -4 }, { -56909, 10, -4 }, { -49834, 10, -4 } }, y { { 55609, 10, -4 }, { 5596, 10, -3 }, { -21892, 10, -4 }, { -22017, 10, -4 }, { -9683, 10, -4 }, { -9586, 10, -4 }, { -29477, 10, -4 }, { -2933, 10, -3 }, { -95, 10, -4 }, { 103, 10, -4 }, { -21819, 10, -4 }, { -21704, 10, -4 }, { -33389, 10, -4 }, { -33529, 10, -4 }, { -33075, 10, -4 }, { -33438, 10, -4 }, { -33515, 10, -4 }, { -33714, 10, -4 }, { -20891, 10, -4 }, { -20857, 10, -4 }, { -10533, 10, -4 }, { -10399, 10, -4 }, { 13184, 10, -4 }, { 13418, 10, -4 }, { 16004, 10, -4 }, { 16289, 10, -4 }, { 23485, 10, -4 }, { 23703, 10, -4 }, { 29125, 10, -4 }, { 29445, 10, -4 }, { 36604, 10, -4 }, { 36859, 10, -4 }, { 39424, 10, -4 }, { 3973, 10, -3 }, { -24641, 10, -4 }, { -42286, 10, -4 }, { -42439, 10, -4 }, { -24791, 10, -4 }, { -41612, 10, -4 }, { -23982, 10, -4 }, { -24465, 10, -4 }, { -42107, 10, -4 }, { -33513, 10, -4 }, { -42811, 10, -4 }, { -42955, 10, -4 }, { -33728, 10, -4 }, { -27625, 10, -4 }, { -37833, 10, -4 }, { -2736, 10, -3 }, { -37731, 10, -4 }, { -1565, 10, -4 }, { -1363, 10, -4 }, { 8224, 10, -4 }, { 8526, 10, -4 }, { 21422, 10, -4 }, { 216, 10, -2 }, { 31168, 10, -4 }, { 31529, 10, -4 }, { 4453, 10, -3 }, { 44772, 10, -4 }, { -21838, 10, -4 }, { -30473, 10, -4 }, { -2169, 10, -3 }, { -30405, 10, -4 } }, z { { -3987, 10, -4 }, { 4022, 10, -4 }, { -12146, 10, -4 }, { 12079, 10, -4 }, { -7377, 10, -4 }, { 7377, 10, -4 }, { -2, 10, 0 }, { 20029, 10, -4 }, { 12381, 10, -4 }, { -1235, 10, -3 }, { 13025, 10, -4 }, { -13004, 10, -4 }, { -107, 10, -3 }, { 985, 10, -4 }, { -15956, 10, -4 }, { 15876, 10, -4 }, { -18345, 10, -4 }, { 1826, 10, -3 }, { -13358, 10, -4 }, { 13344, 10, -4 }, { 5108, 10, -4 }, { -5092, 10, -4 }, { 848, 10, -3 }, { -8447, 10, -4 }, { -4763, 10, -4 }, { 4807, 10, -4 }, { 17866, 10, -4 }, { -17846, 10, -4 }, { -8621, 10, -4 }, { 8666, 10, -4 }, { 1401, 10, -3 }, { -13988, 10, -4 }, { 766, 10, -4 }, { -732, 10, -4 }, { 3997, 10, -4 }, { 3588, 10, -4 }, { -3768, 10, -4 }, { -3993, 10, -4 }, { -21036, 10, -4 }, { -20483, 10, -4 }, { 20554, 10, -4 }, { 20814, 10, -4 }, { -29165, 10, -4 }, { -14148, 10, -4 }, { 14031, 10, -4 }, { 29079, 10, -4 }, { -2039, 10, -3 }, { -24692, 10, -4 }, { 20452, 10, -4 }, { 24701, 10, -4 }, { 22401, 10, -4 }, { -22364, 10, -4 }, { -12272, 10, -4 }, { 12326, 10, -4 }, { 28217, 10, -4 }, { -28205, 10, -4 }, { -18956, 10, -4 }, { 19011, 10, -4 }, { 21432, 10, -4 }, { -21419, 10, -4 }, { 22651, 10, -4 }, { 9496, 10, -4 }, { -22616, 10, -4 }, { -9485, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0091C0CF00000001" }, { 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 { 1070893, 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 { 66178, 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 { "11476731 99 18341608153540197497", "12013929 29 18337105670608767176", "12975358 362 18337689605709652016", "14428016 30 18408884070213391374", "15705408 1 14620499139130675523", "15950262 2 18410853261111012482", "16989378 47 14476662119032883019", "21647283 7 18334291007205496754", "3525247 18 18410856563951821872", "44880568 143 18343022164406192151", "636783 231 18268998763779226368", "636783 253 18412258454873865901" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65363, 10, -2 }, { 3018, 10, -2 }, { 908, 10, -2 }, { 198, 10, -2 }, { 72, 10, -2 }, { 796, 10, -2 }, { 0, 10, 0 }, { 424, 10, -1 }, { 7, 10, -2 }, { -21, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -138, 10, -2 }, { 512, 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 { 1327674, 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 { 3782, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 72, 124, 54, 87, 42, 97, 24, 148, 41, 5, 109, 129, 28, 22, 120, 70, 143, 111, 52, 84, 18, 76, 81, 51, 108, 62, 3, 21, 121, 136, 31, 35, 7, 104, 117, 25, 10, 112, 85, 139, 14, 58, 19, 93, 4, 101, 59, 137, 46, 88, 115, 103, 98, 8, 13, 50, 60, 67, 11, 30, 146, 116, 142, 55, 64, 39, 113, 106, 61, 48, 43, 12, 79, 56, 140, 83, 49, 122, 75, 95, 138, 9, 135, 105, 94, 77, 144, 125, 57, 149, 92, 127, 147, 141, 44, 69, 133, 91, 65, 118, 131, 114, 73, 66, 123, 100, 71, 96, 37, 128, 90, 102, 47, 134, 82, 27, 68, 78, 126, 45, 74, 145, 29, 23, 32, 34, 38, 130, 36, 86, 17, 89, 53, 107, 2, 110, 63, 20, 119, 132, 40, 15, 99, 26, 33, 6, 80, 16 } } } } }, 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 { "48", "1 -0.18", "10 -0.55", "11 -0.85", "12 -0.85", "17 0.25", "18 0.25", "19 0.71", "2 -0.18", "20 0.71", "21 0.55", "22 0.55", "23 0.1", "24 0.1", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.7", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.18", "34 0.18", "4 -0.7", "47 0.4", "48 0.4", "49 0.4", "5 -0.66", "50 0.4", "51 0.4", "52 0.4", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "61 0.4", "62 0.4", "63 0.4", "64 0.4", "7 -0.85", "8 -0.85", "9 -0.55" } }, { 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 { 13, 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 { "13", "1 10 donor", "1 11 donor", "1 12 donor", "1 7 donor", "1 8 donor", "1 9 donor", "4 13 14 15 16 hydrophobe", "4 3 5 7 19 cation", "4 4 6 8 20 cation", "4 5 9 11 21 cation", "4 6 10 12 22 cation", "6 23 25 27 29 31 33 rings", "6 24 26 28 30 32 34 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 36 } } }