PC-Compounds ::= { { id { id cid 71462969 }, 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, 65, 66, 67 }, element { cl, o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32 }, aid2 { 25, 14, 20, 21, 9, 14, 17, 13, 16, 45, 15, 20, 22, 21, 23, 52, 15, 18, 19, 11, 13, 14, 33, 12, 34, 35, 16, 21, 36, 37, 38, 39, 40, 41, 42, 20, 43, 44, 46, 47, 48, 49, 50, 51, 25, 26, 24, 53, 54, 27, 55, 56, 28, 29, 57, 30, 31, 58, 32, 59, 32, 60, 61, 62, 63, 64, 65, 66, 67 }, order { single, double, double, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 14, bottom 13, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 16, bottom 21, below 36, parity clockwise, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 43633, 10, -4 }, { -782, 10, -4 }, { 30243, 10, -4 }, { -48618, 10, -4 }, { 143, 10, -2 }, { -20928, 10, -4 }, { 40578, 10, -4 }, { -57457, 10, -4 }, { 25869, 10, -4 }, { -9415, 10, -4 }, { -22745, 10, -4 }, { -34378, 10, -4 }, { -9802, 10, -4 }, { 1707, 10, -4 }, { 38324, 10, -4 }, { -33751, 10, -4 }, { 16689, 10, -4 }, { 22791, 10, -4 }, { 29418, 10, -4 }, { 29696, 10, -4 }, { -47407, 10, -4 }, { 53759, 10, -4 }, { -71026, 10, -4 }, { -79789, 10, -4 }, { 56248, 10, -4 }, { 6419, 10, -3 }, { -80929, 10, -4 }, { 69169, 10, -4 }, { 77112, 10, -4 }, { -8695, 10, -3 }, { -89352, 10, -4 }, { 79602, 10, -4 }, { -828, 10, -3 }, { -24109, 10, -4 }, { -22734, 10, -4 }, { -33691, 10, -4 }, { -10563, 10, -4 }, { -462, 10, -4 }, { 36902, 10, -4 }, { 47229, 10, -4 }, { -35496, 10, -4 }, { -41768, 10, -4 }, { 17056, 10, -4 }, { 8917, 10, -4 }, { -19768, 10, -4 }, { 3166, 10, -3 }, { 19556, 10, -4 }, { 14889, 10, -4 }, { 30491, 10, -4 }, { 3878, 10, -3 }, { 21688, 10, -4 }, { -554, 10, -2 }, { -7501, 10, -3 }, { -70805, 10, -4 }, { -89805, 10, -4 }, { -75757, 10, -4 }, { 62421, 10, -4 }, { -70911, 10, -4 }, { 71279, 10, -4 }, { 85233, 10, -4 }, { -9656, 10, -3 }, { -80258, 10, -4 }, { -88657, 10, -4 }, { -99609, 10, -4 }, { -85051, 10, -4 }, { -89769, 10, -4 }, { 89662, 10, -4 } }, y { { 18125, 10, -4 }, { -21686, 10, -4 }, { 19773, 10, -4 }, { -17781, 10, -4 }, { -10527, 10, -4 }, { 17593, 10, -4 }, { -758, 10, -4 }, { -3583, 10, -4 }, { -19402, 10, -4 }, { -3618, 10, -4 }, { -11123, 10, -4 }, { -1564, 10, -4 }, { 8665, 10, -4 }, { -12775, 10, -4 }, { -15174, 10, -4 }, { 10603, 10, -4 }, { 237, 10, -4 }, { -34053, 10, -4 }, { -18483, 10, -4 }, { 7632, 10, -4 }, { -8665, 10, -4 }, { 4343, 10, -4 }, { -8549, 10, -4 }, { -1176, 10, -4 }, { 13021, 10, -4 }, { 415, 10, -4 }, { 14036, 10, -4 }, { 1777, 10, -3 }, { 5165, 10, -4 }, { 16789, 10, -4 }, { 20908, 10, -4 }, { 13842, 10, -4 }, { -608, 10, -4 }, { -15922, 10, -4 }, { -19256, 10, -4 }, { 1801, 10, -4 }, { 5624, 10, -4 }, { 14344, 10, -4 }, { -17525, 10, -4 }, { -20602, 10, -4 }, { 7685, 10, -4 }, { 17648, 10, -4 }, { -4216, 10, -4 }, { 7855, 10, -4 }, { 20876, 10, -4 }, { -40368, 10, -4 }, { -34852, 10, -4 }, { -38377, 10, -4 }, { -8098, 10, -4 }, { -23738, 10, -4 }, { -22987, 10, -4 }, { 412, 10, -3 }, { -7773, 10, -4 }, { -19203, 10, -4 }, { -566, 10, -3 }, { -2887, 10, -4 }, { -6289, 10, -4 }, { 18492, 10, -4 }, { 24536, 10, -4 }, { 2118, 10, -4 }, { 11687, 10, -4 }, { 13599, 10, -4 }, { 27524, 10, -4 }, { 17069, 10, -4 }, { 19208, 10, -4 }, { 31723, 10, -4 }, { 17541, 10, -4 } }, z { { -17771, 10, -4 }, { -12052, 10, -4 }, { 10934, 10, -4 }, { -7562, 10, -4 }, { 1926, 10, -4 }, { -5546, 10, -4 }, { 6086, 10, -4 }, { 8632, 10, -4 }, { -1272, 10, -4 }, { 27, 10, -3 }, { -49, 10, -4 }, { 2613, 10, -4 }, { -8873, 10, -4 }, { -3893, 10, -4 }, { 6957, 10, -4 }, { -6652, 10, -4 }, { 11587, 10, -4 }, { 2426, 10, -4 }, { -16274, 10, -4 }, { 8921, 10, -4 }, { 58, 10, -3 }, { 3504, 10, -4 }, { 8422, 10, -4 }, { -1676, 10, -4 }, { -7129, 10, -4 }, { 11889, 10, -4 }, { 561, 10, -4 }, { -9377, 10, -4 }, { 9641, 10, -4 }, { 14367, 10, -4 }, { -10197, 10, -4 }, { -992, 10, -4 }, { 10728, 10, -4 }, { -9836, 10, -4 }, { 7327, 10, -4 }, { 13051, 10, -4 }, { -19397, 10, -4 }, { -8137, 10, -4 }, { 17589, 10, -4 }, { 3549, 10, -4 }, { -17091, 10, -4 }, { -4132, 10, -4 }, { 2159, 10, -3 }, { 11564, 10, -4 }, { 4045, 10, -4 }, { 1153, 10, -4 }, { 12868, 10, -4 }, { -3777, 10, -4 }, { -19513, 10, -4 }, { -18472, 10, -4 }, { -22579, 10, -4 }, { 14925, 10, -4 }, { 18579, 10, -4 }, { 5858, 10, -4 }, { -1554, 10, -4 }, { -11744, 10, -4 }, { 20261, 10, -4 }, { 214, 10, -4 }, { -1762, 10, -3 }, { 16178, 10, -4 }, { 15634, 10, -4 }, { 22411, 10, -4 }, { 15755, 10, -4 }, { -10251, 10, -4 }, { -20123, 10, -4 }, { -8531, 10, -4 }, { -274, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0442703900000001" }, { 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 { 976318, 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 { 5582, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18335138683552088803", "10165383 225 18412826910879596666", "106641 1 11963387480059162022", "10670039 82 13398640424831629035", "10835480 77 18412261710796056387", "11796584 16 11527948984906245796", "11828532 37 11959434739466907037", "125118 31 18335985286004564621", "12592606 108 9799694796222888268", "12838862 33 17917698111418933920", "13383665 225 18262819370844368996", "14118638 360 17703796868941469585", "14294032 229 18271517676003260519", "15439362 3 17911232038567445088", "15461852 350 17632291303588630951", "15840311 113 17894634786423845316", "1818759 1 11097852969338507321", "18608769 82 18408038524729506517", "19315958 150 18409170974788646795", "23576562 1 16271343328224650737", "24771293 8 18411702072199175381", "335507 130 18339645650735045319", "350125 39 18338795719234313920", "4073 2 18334018306921396547", "4093350 32 17775008947054044151", "4169191 19 18343303635784118233", "4325135 7 18260266369300226228", "45377200 153 14188996935371667165", "4625314 4 18335140912044431970", "49967989 163 16271060753920422973", "5028188 123 17988363788282075580", "504579 68 16558745720485652053", "59682541 35 18187648054539315851" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62288, 10, -2 }, { 2682, 10, -2 }, { 257, 10, -2 }, { 13, 10, -1 }, { 3721, 10, -2 }, { 94, 10, -2 }, { -12, 10, -2 }, { -1674, 10, -2 }, { 389, 10, -2 }, { -73, 10, -2 }, { -61, 10, -2 }, { -57, 10, -2 }, { -23, 10, -2 }, { -39, 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 { 1283099, 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 { 356, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 93, 29, 65, 68, 159, 83, 87, 9, 37, 71, 172, 81, 17, 165, 14, 166, 174, 173, 27, 94, 69, 125, 152, 6, 156, 34, 89, 171, 157, 105, 123, 43, 169, 70, 101, 120, 139, 51, 59, 168, 137, 63, 175, 155, 163, 54, 42, 119, 44, 112, 48, 98, 146, 56, 127, 66, 16, 111, 104, 147, 148, 62, 75, 15, 151, 160, 130, 161, 95, 5, 72, 100, 20, 88, 41, 91, 84, 107, 58, 144, 115, 153, 8, 24, 122, 23, 19, 167, 85, 50, 55, 39, 92, 106, 158, 79, 49, 57, 143, 134, 60, 110, 74, 64, 18, 129, 150, 7, 138, 164, 77, 36, 10, 61, 97, 47, 108, 103, 45, 33, 114, 118, 32, 80, 128, 73, 135, 67, 90, 11, 35, 102, 30, 154, 53, 96, 31, 124, 141, 13, 28, 78, 133, 25, 149, 40, 126, 136, 21, 131, 76, 38, 82, 2, 170, 176, 162, 46, 109, 12, 177, 145, 99, 142, 140, 4, 116, 132, 3, 113, 121, 26, 52, 86, 117, 22 } } } } }, 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 -0.18", "10 0.06", "12 0.06", "13 0.27", "14 0.57", "15 0.3", "16 0.27", "17 0.36", "2 -0.57", "20 0.57", "21 0.57", "22 0.12", "23 0.3", "25 0.18", "26 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "32 -0.15", "4 -0.57", "45 0.36", "5 -0.66", "52 0.37", "57 0.15", "59 0.15", "6 -0.9", "60 0.15", "67 0.15", "7 -0.48", "8 -0.73", "9 0.3" } }, { 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 { 102, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 6 donor", "1 8 donor", "3 27 30 31 hydrophobe", "3 9 18 19 hydrophobe", "6 22 25 26 28 29 32 rings", "6 5 7 9 15 17 20 rings", "6 6 10 11 12 13 16 rings" } } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }