PC-Compounds ::= { { id { id cid 49786861 }, 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 }, element { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 8, 18, 5, 41, 8, 12, 22, 23, 8, 9, 11, 7, 14, 15, 24, 13, 16, 20, 21, 12, 13, 17, 25, 26, 27, 18, 28, 29, 30, 31, 32, 33, 34, 19, 35, 19, 36, 37, 38, 22, 39, 23, 40, 42, 43 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 8, bottom 9, below 11, 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 }, conformers { { x { { -14504, 10, -4 }, { -29789, 10, -4 }, { 436, 10, -4 }, { -53774, 10, -4 }, { -23554, 10, -4 }, { 47218, 10, -4 }, { 41703, 10, -4 }, { -11961, 10, -4 }, { -34351, 10, -4 }, { 22786, 10, -4 }, { -20478, 10, -4 }, { 8613, 10, -4 }, { 27936, 10, -4 }, { 42353, 10, -4 }, { 44188, 10, -4 }, { 50321, 10, -4 }, { 31404, 10, -4 }, { 2329, 10, -4 }, { 45171, 10, -4 }, { -31109, 10, -4 }, { -47294, 10, -4 }, { -41091, 10, -4 }, { -56552, 10, -4 }, { 58161, 10, -4 }, { -13666, 10, -4 }, { -15747, 10, -4 }, { -29607, 10, -4 }, { 21228, 10, -4 }, { 44615, 10, -4 }, { 47327, 10, -4 }, { 3155, 10, -3 }, { 49177, 10, -4 }, { 47776, 10, -4 }, { 33457, 10, -4 }, { 61072, 10, -4 }, { 27792, 10, -4 }, { 6405, 10, -4 }, { 51887, 10, -4 }, { -21129, 10, -4 }, { -50439, 10, -4 }, { -23087, 10, -4 }, { -39075, 10, -4 }, { -66783, 10, -4 } }, y { { 21526, 10, -4 }, { 13184, 10, -4 }, { 4391, 10, -4 }, { -13458, 10, -4 }, { 2809, 10, -4 }, { -18871, 10, -4 }, { -5211, 10, -4 }, { 8545, 10, -4 }, { -3007, 10, -4 }, { 9736, 10, -4 }, { -8268, 10, -4 }, { 1197, 10, -3 }, { -3044, 10, -4 }, { -29047, 10, -4 }, { -24119, 10, -4 }, { 5405, 10, -4 }, { 20352, 10, -4 }, { 21742, 10, -4 }, { 18187, 10, -4 }, { -13307, 10, -4 }, { 2073, 10, -4 }, { -1814, 10, -3 }, { -3449, 10, -4 }, { -18477, 10, -4 }, { -4421, 10, -4 }, { -17043, 10, -4 }, { -11488, 10, -4 }, { -11343, 10, -4 }, { -25562, 10, -4 }, { -38702, 10, -4 }, { -30741, 10, -4 }, { -33726, 10, -4 }, { -17091, 10, -4 }, { -25611, 10, -4 }, { 3898, 10, -4 }, { 30483, 10, -4 }, { 28797, 10, -4 }, { 26458, 10, -4 }, { -1753, 10, -3 }, { 10089, 10, -4 }, { 16522, 10, -4 }, { -26166, 10, -4 }, { 159, 10, -4 } }, z { { -6122, 10, -4 }, { 20084, 10, -4 }, { 6185, 10, -4 }, { -14741, 10, -4 }, { 11977, 10, -4 }, { 1317, 10, -4 }, { -1005, 10, -4 }, { 481, 10, -3 }, { 2432, 10, -4 }, { -2579, 10, -4 }, { 22597, 10, -4 }, { -1969, 10, -4 }, { -41, 10, -3 }, { -9177, 10, -4 }, { 1548, 10, -3 }, { -3768, 10, -4 }, { -5342, 10, -4 }, { -9399, 10, -4 }, { -5934, 10, -4 }, { -6328, 10, -4 }, { 2616, 10, -4 }, { -14634, 10, -4 }, { -609, 10, -3 }, { 424, 10, -4 }, { 30283, 10, -4 }, { 18057, 10, -4 }, { 2775, 10, -3 }, { 1697, 10, -4 }, { -19315, 10, -4 }, { -7752, 10, -4 }, { -8545, 10, -4 }, { 1716, 10, -3 }, { 23082, 10, -4 }, { 17091, 10, -4 }, { -4258, 10, -4 }, { -6911, 10, -4 }, { -16506, 10, -4 }, { -8043, 10, -4 }, { -6776, 10, -4 }, { 9193, 10, -4 }, { 26297, 10, -4 }, { -21651, 10, -4 }, { -6342, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7AFED00000001" }, { 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 { 616713, 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 { 40597, 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 { "10366900 7 18336273439608266448", "10447042 23 18333728027134257726", "105312 117 15647323174385848379", "10622 236 18200293533386671815", "11545043 162 15051189899792533300", "11595378 159 15625940881492036482", "11796584 16 17775290516583052999", "12107183 9 17840320916732640528", "12236239 1 18201723980675542325", "12410352 35 18201999945119645662", "12523318 42 17131825452531651451", "12596602 18 17203611493367859664", "12839892 36 17561083579296813967", "12925494 130 10807121187492391571", "13004483 165 18273207608533081005", "13167823 11 18343024393214260444", "13533116 47 18342739632455706249", "13544653 18 18260556619006256188", "13690498 29 18045232544300300278", "14251740 57 17845658045659992830", "14429115 67 18343586230729227270", "1454969 45 18335421310023620740", "14848178 5 18201710743507455319", "15119646 104 18202002110437290551", "15163728 17 14130161943240676999", "15183329 4 18411978057922617997", "15188451 53 17632003174431315742", "15250474 111 18272649060604783102", "15361156 5 18117579344055786580", "15880784 105 18060424607924611128", "17134984 74 18192418891227434767", "17349148 13 18060143154090524999", "17357779 13 17748824137377892541", "17857418 61 18413386531932741682", "18681886 176 17203336671380496796", "200 152 18341053003457888281", "20028762 73 18272647910018258894", "20511986 3 18200581592288893732", "20645477 70 18333732416511771230", "21049683 118 14904567735243833051", "21279426 13 17968088665075097253", "21285901 2 17821999926293460348", "21315764 371 17346596387522292834", "21728266 224 17704351074399452455", "22079108 93 10303812094724493621", "23557571 272 15625684742411867409", "23559900 14 17822297945969913308", "23569914 152 17032431633053525335", "23622692 118 18335975364582332806", "2871803 45 17967251983975988568", "3004659 81 18412261731601012502", "314194 84 18340492265116887577", "34797466 226 15647347358761019335", "3729539 64 17023735702937195203", "4015057 19 18187367691833209537", "46194498 28 16951970772291644367", "463206 1 18409448115341664826", "5283173 99 17895182273588023013", "5326457 24 18272369776119227303", "573450 72 17917717876747725049", "5924683 9 18130787819947274377", "59682541 52 18189600791770173655", "76465 3 18411695465821867300", "960060 61 18186805794288479748", "9709674 26 18187373108055501392" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46135, 10, -2 }, { 1315, 10, -2 }, { 276, 10, -2 }, { 15, 10, -1 }, { 142, 10, -2 }, { 55, 10, -2 }, { 6, 10, -1 }, { 652, 10, -2 }, { -274, 10, -2 }, { -317, 10, -2 }, { -59, 10, -2 }, { 144, 10, -2 }, { 58, 10, -2 }, { -156, 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 { 984297, 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 { 2603, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 65, 125, 95, 13, 198, 189, 106, 139, 24, 107, 81, 163, 82, 51, 134, 187, 36, 46, 132, 52, 177, 94, 156, 148, 185, 193, 41, 70, 116, 137, 11, 16, 172, 28, 7, 89, 135, 176, 167, 143, 108, 168, 199, 152, 17, 142, 171, 201, 161, 2, 203, 141, 71, 93, 59, 26, 183, 98, 129, 30, 179, 190, 126, 196, 96, 194, 150, 204, 72, 45, 78, 157, 90, 112, 44, 149, 109, 128, 122, 178, 184, 192, 88, 66, 113, 21, 197, 8, 92, 4, 62, 34, 180, 23, 173, 49, 151, 69, 164, 158, 37, 200, 68, 18, 29, 155, 12, 147, 162, 181, 19, 120, 195, 136, 111, 182, 133, 131, 159, 186, 22, 60, 57, 86, 55, 97, 123, 73, 39, 79, 48, 84, 74, 174, 121, 14, 3, 91, 160, 124, 104, 50, 99, 138, 202, 100, 67, 25, 105, 9, 76, 35, 145, 75, 130, 77, 188, 33, 53, 42, 58, 61, 103, 175, 154, 146, 191, 101, 85, 54, 115, 166, 165, 110, 114, 38, 47, 5, 80, 20, 6, 169, 10, 43, 127, 15, 140, 119, 63, 144, 32, 56, 40, 31, 87, 118, 117, 64, 102, 83, 170, 153 } } } } }, 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 { "30", "1 -0.08", "10 0.05", "12 0.17", "13 -0.15", "16 -0.15", "17 -0.15", "18 -0.11", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 0.16", "23 0.16", "28 0.15", "3 -0.57", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.4", "42 0.15", "43 0.15", "5 0.6", "6 0.14", "7 -0.14", "8 0.2", "9 -0.14" } }, { 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 { 4, 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 { "8", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 6 14 15 hydrophobe", "5 1 3 8 12 18 rings", "6 4 9 20 21 22 23 rings", "6 7 10 13 16 17 19 rings" } } }, count { heavy-atom 23, 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 1 } } }