PC-Compounds ::= { { id { id cid 53316297 }, 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 }, element { f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 33, 33, 33 }, aid2 { 32, 32, 32, 19, 33, 19, 12, 13, 15, 9, 13, 13, 20, 44, 10, 11, 34, 14, 35, 36, 12, 19, 16, 18, 37, 38, 17, 39, 40, 41, 42, 43, 21, 22, 23, 24, 26, 45, 46, 25, 47, 27, 48, 29, 49, 30, 50, 28, 32, 51, 52, 53, 28, 54, 55, 31, 56, 31, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 11, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -65559, 10, -4 }, { -58736, 10, -4 }, { -54103, 10, -4 }, { 33531, 10, -4 }, { 35435, 10, -4 }, { -5729, 10, -4 }, { 8234, 10, -4 }, { -14572, 10, -4 }, { 2015, 10, -3 }, { 2563, 10, -3 }, { 17809, 10, -4 }, { 5331, 10, -4 }, { -3464, 10, -4 }, { 2837, 10, -3 }, { -19344, 10, -4 }, { 2498, 10, -4 }, { -25091, 10, -4 }, { 33931, 10, -4 }, { 29961, 10, -4 }, { -13581, 10, -4 }, { -36915, 10, -4 }, { -186, 10, -2 }, { 47715, 10, -4 }, { 2529, 10, -3 }, { -42246, 10, -4 }, { -1414, 10, -3 }, { -23933, 10, -4 }, { -35757, 10, -4 }, { 5286, 10, -3 }, { 30432, 10, -4 }, { 44218, 10, -4 }, { -54892, 10, -4 }, { 45268, 10, -4 }, { 27484, 10, -4 }, { 18493, 10, -4 }, { 34937, 10, -4 }, { 35445, 10, -4 }, { 19283, 10, -4 }, { -25615, 10, -4 }, { -19913, 10, -4 }, { -1791, 10, -4 }, { 11521, 10, -4 }, { -4343, 10, -4 }, { -2363, 10, -3 }, { -4594, 10, -4 }, { -22083, 10, -4 }, { -42083, 10, -4 }, { -9416, 10, -4 }, { 54547, 10, -4 }, { 1453, 10, -3 }, { -5778, 10, -4 }, { -23412, 10, -4 }, { -13724, 10, -4 }, { -18884, 10, -4 }, { -39744, 10, -4 }, { 63593, 10, -4 }, { 23704, 10, -4 }, { 48222, 10, -4 }, { 53917, 10, -4 }, { 4375, 10, -3 }, { 47085, 10, -4 } }, y { { 3462, 10, -4 }, { 23103, 10, -4 }, { 15863, 10, -4 }, { -24943, 10, -4 }, { -39475, 10, -4 }, { -20661, 10, -4 }, { -6763, 10, -4 }, { -6541, 10, -4 }, { -11554, 10, -4 }, { 219, 10, -4 }, { -23679, 10, -4 }, { -27855, 10, -4 }, { -1119, 10, -3 }, { 12246, 10, -4 }, { -23264, 10, -4 }, { -40223, 10, -4 }, { -10925, 10, -4 }, { 23827, 10, -4 }, { -3047, 10, -3 }, { 2865, 10, -4 }, { -5389, 10, -4 }, { -5016, 10, -4 }, { 25153, 10, -4 }, { 33218, 10, -4 }, { 6056, 10, -4 }, { 17013, 10, -4 }, { 6429, 10, -4 }, { 11965, 10, -4 }, { 35873, 10, -4 }, { 43937, 10, -4 }, { 45264, 10, -4 }, { 11975, 10, -4 }, { -30521, 10, -4 }, { -14349, 10, -4 }, { 3034, 10, -4 }, { -26, 10, -2 }, { 9517, 10, -4 }, { 15608, 10, -4 }, { -26948, 10, -4 }, { -31168, 10, -4 }, { -37518, 10, -4 }, { -46062, 10, -4 }, { -46934, 10, -4 }, { -10897, 10, -4 }, { 1398, 10, -4 }, { 1411, 10, -4 }, { -9988, 10, -4 }, { -9236, 10, -4 }, { 1789, 10, -3 }, { 32278, 10, -4 }, { 19042, 10, -4 }, { 18712, 10, -4 }, { 24261, 10, -4 }, { 11023, 10, -4 }, { 2088, 10, -3 }, { 36904, 10, -4 }, { 51247, 10, -4 }, { 53609, 10, -4 }, { -2908, 10, -3 }, { -41147, 10, -4 }, { -25278, 10, -4 } }, z { { -3226, 10, -4 }, { -9584, 10, -4 }, { 10388, 10, -4 }, { -14301, 10, -4 }, { 3619, 10, -4 }, { 4389, 10, -4 }, { 18216, 10, -4 }, { 21269, 10, -4 }, { 11046, 10, -4 }, { 2955, 10, -4 }, { 2355, 10, -4 }, { -697, 10, -4 }, { 14572, 10, -4 }, { 11933, 10, -4 }, { -524, 10, -4 }, { -8914, 10, -4 }, { -6912, 10, -4 }, { 405, 10, -3 }, { -246, 10, -3 }, { 31943, 10, -4 }, { -1998, 10, -4 }, { -17754, 10, -4 }, { 2384, 10, -4 }, { -1578, 10, -4 }, { -7926, 10, -4 }, { 26505, 10, -4 }, { -2368, 10, -3 }, { -18767, 10, -4 }, { -4911, 10, -4 }, { -8873, 10, -4 }, { -10539, 10, -4 }, { -2682, 10, -4 }, { -20302, 10, -4 }, { 18725, 10, -4 }, { -4912, 10, -4 }, { -2112, 10, -4 }, { 1987, 10, -3 }, { 17064, 10, -4 }, { 7691, 10, -4 }, { -8072, 10, -4 }, { -18618, 10, -4 }, { -10975, 10, -4 }, { -3609, 10, -4 }, { 2006, 10, -3 }, { 38041, 10, -4 }, { 38709, 10, -4 }, { 639, 10, -3 }, { -21742, 10, -4 }, { 6704, 10, -4 }, { -366, 10, -4 }, { 19738, 10, -4 }, { 20923, 10, -4 }, { 34695, 10, -4 }, { -32127, 10, -4 }, { -23528, 10, -4 }, { -6213, 10, -4 }, { -13261, 10, -4 }, { -16221, 10, -4 }, { -13755, 10, -4 }, { -2243, 10, -3 }, { -29721, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8AC900000019" }, { 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 { 858148, 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 { 30447, 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 { "10483366 6 18411146810363658908", "10673678 19 18411418432142157529", "11445158 3 17981928286421781678", "11578080 2 18336840778416753891", "12788726 201 17132120108926576465", "133893 2 18271821107406792866", "13590594 115 17977383833043652376", "13761468 95 17830480606019827836", "14289585 56 17619365211688200729", "14713325 29 17899976329100114467", "15064981 113 17770523112140001460", "15163728 17 18263644142309459332", "15297060 5 18196096757907305280", "15439362 3 18412262852893399260", "18785283 64 18337382760371523607", "19309040 13 18272089447946498325", "21365058 113 18124884455970843030", "244849 19 17895776052689659347", "4394409 98 18198053875972793136", "46194498 28 18337666425992162231", "469060 322 11459524241299815825", "5081480 168 18198899215160668748", "57724786 102 18341894048412301813", "6034566 193 18192160514516010313" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63062, 10, -2 }, { 1155, 10, -2 }, { 598, 10, -2 }, { 229, 10, -2 }, { 671, 10, -2 }, { 86, 10, -2 }, { 108, 10, -2 }, { -1242, 10, -2 }, { -422, 10, -2 }, { -963, 10, -2 }, { -232, 10, -2 }, { 118, 10, -2 }, { -31, 10, -2 }, { 35, 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 { 1337086, 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 { 3536, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 25, 125, 1, 155, 151, 56, 117, 105, 101, 115, 60, 135, 27, 160, 127, 142, 136, 55, 157, 17, 13, 134, 159, 99, 89, 22, 116, 9, 84, 67, 106, 93, 85, 130, 149, 114, 49, 86, 144, 78, 31, 90, 104, 153, 8, 48, 23, 103, 163, 36, 166, 171, 162, 169, 111, 118, 24, 87, 165, 39, 20, 32, 158, 98, 120, 77, 30, 15, 66, 102, 74, 167, 6, 16, 150, 44, 121, 50, 54, 75, 3, 140, 170, 51, 59, 29, 139, 107, 100, 95, 168, 35, 126, 143, 69, 154, 7, 64, 57, 96, 76, 129, 137, 138, 28, 65, 122, 161, 62, 109, 80, 97, 5, 72, 2, 147, 12, 94, 152, 119, 156, 26, 108, 148, 34, 91, 113, 21, 4, 47, 10, 18, 145, 38, 124, 112, 92, 123, 42, 164, 53, 58, 110, 132, 88, 79, 81, 11, 41, 71, 128, 52, 14, 146, 133, 141, 70, 61, 83, 19, 46, 40, 43, 45, 131, 63, 82, 68, 37, 73, 33 } } } } }, 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 { "41", "1 -0.34", "11 -0.12", "12 -0.04", "13 0.55", "14 0.14", "15 0.51", "16 0.14", "17 -0.14", "18 -0.14", "19 0.71", "2 -0.34", "20 0.37", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 1.16", "33 0.28", "4 -0.43", "44 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.52", "7 -0.7", "8 -0.82", "9 0.38" } }, { 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 { 104, 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 { "6", "1 5 acceptor", "1 8 donor", "4 6 7 8 13 cation", "6 17 21 22 25 27 28 rings", "6 18 23 24 29 30 31 rings", "6 6 7 9 11 12 13 rings" } } }, count { heavy-atom 33, 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 } } }