PC-Compounds ::= { { id { id cid 73981419 }, 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 }, element { f, o, o, 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, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 11, 14, 18, 7, 14, 15, 8, 13, 16, 18, 20, 21, 8, 9, 28, 10, 29, 11, 30, 31, 12, 32, 33, 12, 34, 35, 36, 14, 17, 18, 37, 38, 19, 39, 19, 40, 41, 22, 42, 43, 23, 24, 23, 44, 45, 25, 26, 46, 27, 47, 27, 48, 49 }, order { single, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 28, parity any, type tetrahedral }, tetrahedral { center 8, above 5, top 7, bottom 10, below 29, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 9, bottom 12, below 34, 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 }, conformers { { x { { -43173, 10, -4 }, { -891, 10, -3 }, { 10721, 10, -4 }, { -9189, 10, -4 }, { -32292, 10, -4 }, { 27119, 10, -4 }, { -17168, 10, -4 }, { -25375, 10, -4 }, { -26071, 10, -4 }, { -34355, 10, -4 }, { -34785, 10, -4 }, { -43135, 10, -4 }, { -26886, 10, -4 }, { -14413, 10, -4 }, { 3608, 10, -4 }, { -43732, 10, -4 }, { -35396, 10, -4 }, { 14132, 10, -4 }, { -46023, 10, -4 }, { 31186, 10, -4 }, { 38683, 10, -4 }, { 46399, 10, -4 }, { 49964, 10, -4 }, { 39884, 10, -4 }, { 62639, 10, -4 }, { 52633, 10, -4 }, { 63934, 10, -4 }, { -10092, 10, -4 }, { -18429, 10, -4 }, { -32467, 10, -4 }, { -19899, 10, -4 }, { -406, 10, -2 }, { -27908, 10, -4 }, { -28564, 10, -4 }, { -50582, 10, -4 }, { -48841, 10, -4 }, { 3654, 10, -4 }, { 5408, 10, -4 }, { -49405, 10, -4 }, { -34038, 10, -4 }, { -54365, 10, -4 }, { 28096, 10, -4 }, { 2604, 10, -3 }, { 51211, 10, -4 }, { 49119, 10, -4 }, { 31376, 10, -4 }, { 71377, 10, -4 }, { 53802, 10, -4 }, { 73755, 10, -4 } }, y { { -34295, 10, -4 }, { 18039, 10, -4 }, { 8508, 10, -4 }, { -209, 10, -4 }, { 1036, 10, -3 }, { -3527, 10, -4 }, { -8785, 10, -4 }, { -354, 10, -4 }, { -18321, 10, -4 }, { -9396, 10, -4 }, { -27013, 10, -4 }, { -18682, 10, -4 }, { 15987, 10, -4 }, { 11653, 10, -4 }, { -5415, 10, -4 }, { 16938, 10, -4 }, { 26167, 10, -4 }, { 608, 10, -4 }, { 26707, 10, -4 }, { -13015, 10, -4 }, { 607, 10, -4 }, { -14676, 10, -4 }, { -5618, 10, -4 }, { 9418, 10, -4 }, { -3217, 10, -4 }, { 119, 10, -2 }, { 5629, 10, -4 }, { -1482, 10, -3 }, { 4953, 10, -4 }, { -12738, 10, -4 }, { -24777, 10, -4 }, { -3506, 10, -4 }, { -1555, 10, -3 }, { -34103, 10, -4 }, { -12932, 10, -4 }, { -25338, 10, -4 }, { -16331, 10, -4 }, { -2226, 10, -4 }, { 14311, 10, -4 }, { 32587, 10, -4 }, { 33581, 10, -4 }, { -9043, 10, -4 }, { -22558, 10, -4 }, { -11506, 10, -4 }, { -25046, 10, -4 }, { 14436, 10, -4 }, { -8079, 10, -4 }, { 1877, 10, -3 }, { 7683, 10, -4 } }, z { { -4745, 10, -4 }, { -21032, 10, -4 }, { 6541, 10, -4 }, { -6656, 10, -4 }, { 5275, 10, -4 }, { -4903, 10, -4 }, { 2341, 10, -4 }, { 1241, 10, -3 }, { -5822, 10, -4 }, { 21037, 10, -4 }, { 3118, 10, -4 }, { 12711, 10, -4 }, { -6097, 10, -4 }, { -12076, 10, -4 }, { -11273, 10, -4 }, { 8793, 10, -4 }, { -9982, 10, -4 }, { -2264, 10, -4 }, { -646, 10, -4 }, { -15482, 10, -4 }, { 2035, 10, -4 }, { -14673, 10, -4 }, { -3347, 10, -4 }, { 12683, 10, -4 }, { 1739, 10, -4 }, { 1787, 10, -3 }, { 12443, 10, -4 }, { 8194, 10, -4 }, { 19076, 10, -4 }, { -12778, 10, -4 }, { -1219, 10, -3 }, { 27837, 10, -4 }, { 27454, 10, -4 }, { 8695, 10, -4 }, { 7081, 10, -4 }, { 19291, 10, -4 }, { -10687, 10, -4 }, { -21582, 10, -4 }, { 17608, 10, -4 }, { -18579, 10, -4 }, { -683, 10, -4 }, { -25215, 10, -4 }, { -13908, 10, -4 }, { -23977, 10, -4 }, { -12474, 10, -4 }, { 17123, 10, -4 }, { -2469, 10, -4 }, { 2621, 10, -3 }, { 1661, 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 "0468DDEB00000001" }, { 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 { 664084, 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 { 40849, 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 { "10 15 18411979178904034856", "10319926 262 18337103480850926298", "10369192 42 17914897780559374188", "11089746 13 14836114456485447978", "11315181 36 18040430023211949468", "11370993 144 18059021574878538426", "11405975 8 18340484474584308802", "11545043 162 18411982460142809442", "12035758 1 18337128778335088993", "12236239 1 15647347307311270804", "12403259 118 18409443722191247900", "12403259 415 18202005439100001382", "12616971 3 15719400507977125204", "12633257 1 17822013086173773964", "13004483 165 18194683907187765439", "13540713 5 17823720713852648061", "13583140 156 17632573872600346632", "13675066 3 18343868814213383078", "13782708 43 18412549812718056838", "13947920 75 18260537927809328123", "14068700 675 18043245941506014535", "15183329 4 13830136079587760860", "15348495 7 18411979161745128232", "17349148 13 16008750204293514202", "17844677 252 18410014368715449264", "1813 80 18042132105476231502", "19377110 9 17167868590884156292", "20554085 129 17897996942283688733", "21033648 29 18192432974551785853", "21424621 283 18124881145131942753", "22122407 14 16773801367929963625", "23559900 14 18265626381523220838", "25147074 1 17677065631998486604", "2838139 119 17200515101005364801", "312423 11 17604440703119633028", "32027 91 17914625947536492542", "3383291 50 18261117400703008483", "3459 110 18130787914193682298", "4015057 19 17774990272288574553", "4073 2 18413387623202698430", "484985 159 16588032346499607291", "5080951 261 18042942385569471031", "508706 21 18409168830951145474", "5104073 3 18342730802799842794", "5364581 5 18337106895023437712", "5924683 9 18408320016696084883", "602551 16 18113905970233610050", "6034566 193 15626222454947332164", "9995097 60 18202566172586514730" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52169, 10, -2 }, { 1422, 10, -2 }, { 277, 10, -2 }, { 172, 10, -2 }, { 1757, 10, -2 }, { 7, 10, -1 }, { -15, 10, -2 }, { -65, 10, -2 }, { -443, 10, -2 }, { -553, 10, -2 }, { 44, 10, -2 }, { 37, 10, -2 }, { -13, 10, -2 }, { 25, 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 { 1152549, 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 { 2812, 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, 85, 145, 149, 151, 141, 139, 26, 61, 78, 25, 133, 116, 137, 10, 140, 11, 132, 55, 75, 147, 54, 113, 20, 107, 124, 150, 39, 96, 59, 108, 76, 15, 131, 103, 53, 154, 33, 44, 110, 60, 45, 29, 77, 117, 56, 65, 120, 143, 152, 88, 69, 112, 89, 126, 91, 90, 86, 111, 115, 128, 129, 24, 52, 121, 109, 50, 48, 28, 95, 37, 101, 57, 146, 51, 119, 47, 135, 43, 105, 6, 118, 41, 123, 102, 99, 70, 74, 130, 49, 21, 104, 42, 148, 122, 30, 98, 7, 97, 72, 93, 18, 8, 22, 83, 92, 19, 9, 31, 114, 142, 155, 5, 81, 64, 138, 36, 34, 153, 100, 3, 71, 4, 134, 16, 38, 94, 73, 23, 87, 66, 14, 58, 125, 35, 80, 106, 84, 40, 136, 2, 68, 63, 127, 32, 13, 12, 62, 27, 144, 79, 46, 17, 82, 67 } } } } }, 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 -0.34", "11 0.34", "13 -0.24", "14 0.71", "15 0.36", "16 -0.3", "17 -0.15", "18 0.57", "19 -0.15", "2 -0.57", "20 0.3", "21 0.12", "22 0.14", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "39 0.15", "4 -0.66", "40 0.15", "41 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.05", "6 -0.48", "7 0.3", "8 0.26" } }, { 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 { 46, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "5 5 13 16 17 19 rings", "5 6 20 21 22 23 rings", "6 21 23 24 25 26 27 rings", "6 4 5 7 8 13 14 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }