PC-Compounds ::= { { id { id cid 45487448 }, 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 }, element { s, s, f, o, 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, 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, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 20, 21, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 19, 22, 22, 23, 28, 12, 13, 10, 11, 14, 17, 18, 18, 20, 45, 22, 24, 21, 27, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 15, 16, 17, 41, 18, 42, 19, 43, 44, 21, 46, 47, 26, 24, 25, 28, 29, 48, 49, 30, 50, 31, 32, 51, 52, 53, 54, 55, 31, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { -9041, 10, -4 }, { 17202, 10, -4 }, { 3893, 10, -3 }, { -73662, 10, -4 }, { -46776, 10, -4 }, { -7506, 10, -4 }, { 593, 10, -4 }, { 14475, 10, -4 }, { 28497, 10, -4 }, { -57057, 10, -4 }, { -51704, 10, -4 }, { -68688, 10, -4 }, { -63614, 10, -4 }, { -33679, 10, -4 }, { -31304, 10, -4 }, { -22983, 10, -4 }, { -18154, 10, -4 }, { -10204, 10, -4 }, { -15232, 10, -4 }, { 14205, 10, -4 }, { 23343, 10, -4 }, { 8134, 10, -4 }, { 30813, 10, -4 }, { 27476, 10, -4 }, { 43605, 10, -4 }, { 26003, 10, -4 }, { 36711, 10, -4 }, { 3647, 10, -3 }, { 46223, 10, -4 }, { 34499, 10, -4 }, { 39996, 10, -4 }, { 42426, 10, -4 }, { -60706, 10, -4 }, { -53058, 10, -4 }, { -44005, 10, -4 }, { -54773, 10, -4 }, { -76867, 10, -4 }, { -65703, 10, -4 }, { -60598, 10, -4 }, { -68042, 10, -4 }, { -39378, 10, -4 }, { -24569, 10, -4 }, { -24309, 10, -4 }, { -8164, 10, -4 }, { -1786, 10, -4 }, { 15712, 10, -4 }, { 16993, 10, -4 }, { 4398, 10, -3 }, { 51864, 10, -4 }, { 21672, 10, -4 }, { 32236, 10, -4 }, { 46172, 10, -4 }, { 46734, 10, -4 }, { 55731, 10, -4 }, { 38285, 10, -4 }, { 36833, 10, -4 }, { 46637, 10, -4 }, { 53358, 10, -4 }, { 38953, 10, -4 }, { 39362, 10, -4 } }, y { { 40224, 10, -4 }, { 3602, 10, -3 }, { 9145, 10, -4 }, { -13465, 10, -4 }, { -5524, 10, -4 }, { 7501, 10, -4 }, { -13886, 10, -4 }, { 30879, 10, -4 }, { -28237, 10, -4 }, { 4095, 10, -4 }, { -17046, 10, -4 }, { -3283, 10, -4 }, { -23296, 10, -4 }, { -1181, 10, -4 }, { 1176, 10, -3 }, { -9786, 10, -4 }, { 15578, 10, -4 }, { -5004, 10, -4 }, { 29394, 10, -4 }, { -10172, 10, -4 }, { -21748, 10, -4 }, { 35294, 10, -4 }, { 29923, 10, -4 }, { 27807, 10, -4 }, { 27748, 10, -4 }, { -2515, 10, -3 }, { -38637, 10, -4 }, { 22629, 10, -4 }, { 12987, 10, -4 }, { -35903, 10, -4 }, { -42829, 10, -4 }, { -45838, 10, -4 }, { 9481, 10, -4 }, { 11378, 10, -4 }, { -24715, 10, -4 }, { -1355, 10, -3 }, { 37, 10, -2 }, { -7774, 10, -4 }, { -27907, 10, -4 }, { -31126, 10, -4 }, { 18738, 10, -4 }, { -19893, 10, -4 }, { 34046, 10, -4 }, { 29041, 10, -4 }, { -23753, 10, -4 }, { -697, 10, -3 }, { -1706, 10, -4 }, { 33449, 10, -4 }, { 31542, 10, -4 }, { -19671, 10, -4 }, { 24506, 10, -4 }, { 27686, 10, -4 }, { 696, 10, -3 }, { 11905, 10, -4 }, { 8859, 10, -4 }, { -38877, 10, -4 }, { -51233, 10, -4 }, { -45292, 10, -4 }, { -41411, 10, -4 }, { -56346, 10, -4 } }, z { { 608, 10, -4 }, { 15989, 10, -4 }, { -15474, 10, -4 }, { 3097, 10, -4 }, { 111, 10, -3 }, { -576, 10, -3 }, { 913, 10, -4 }, { -9198, 10, -4 }, { -8957, 10, -4 }, { 5231, 10, -4 }, { -6563, 10, -4 }, { 11772, 10, -4 }, { 613, 10, -4 }, { -1181, 10, -4 }, { -568, 10, -3 }, { 103, 10, -3 }, { -7797, 10, -4 }, { -1387, 10, -4 }, { -12623, 10, -4 }, { -1199, 10, -4 }, { 1725, 10, -4 }, { 1437, 10, -4 }, { 7523, 10, -4 }, { -569, 10, -3 }, { 14572, 10, -4 }, { 14891, 10, -4 }, { -6276, 10, -4 }, { -16202, 10, -4 }, { 17742, 10, -4 }, { 17247, 10, -4 }, { 6515, 10, -4 }, { -18031, 10, -4 }, { -3602, 10, -4 }, { 12385, 10, -4 }, { -7939, 10, -4 }, { -16499, 10, -4 }, { 13809, 10, -4 }, { 21323, 10, -4 }, { 10096, 10, -4 }, { -5624, 10, -4 }, { -7631, 10, -4 }, { 4673, 10, -4 }, { -16634, 10, -4 }, { -20986, 10, -4 }, { 1233, 10, -4 }, { -11584, 10, -4 }, { 5197, 10, -4 }, { 23937, 10, -4 }, { 8432, 10, -4 }, { 23192, 10, -4 }, { -26123, 10, -4 }, { -15843, 10, -4 }, { 8622, 10, -4 }, { 23053, 10, -4 }, { 2406, 10, -3 }, { 27426, 10, -4 }, { 8227, 10, -4 }, { -17883, 10, -4 }, { -27425, 10, -4 }, { -17917, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02B6155800000001" }, { 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 { 806426, 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 { 60897, 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 { "10050765 1 18335984191099400621", "11014199 57 18122346774844336766", "11513181 2 17841964760300256268", "11534866 41 17896040022028797619", "131258 43 17986120617538106478", "13140716 1 18049715514614620208", "13540713 4 18115291307898677645", "13692114 37 17906165514492303155", "13785724 45 18340775819242819809", "14028597 1 17774726458096027400", "14114211 68 18044401484902477884", "15324884 4 17696721421354131330", "15876981 60 17904214633066814622", "16728300 4 17680667585627272976", "17909252 39 18341334388529981504", "1979834 28 18338230578331036008", "20028762 73 17907575084056210719", "20775530 9 18265609888584851884", "21049683 271 18410018702574808334", "22311459 1 18192433185469101645", "23559900 14 18265319630484371147", "255183 451 18269845232849995742", "2818148 4 18197232359807399736", "4144715 1 18335143081846546001", "5104073 3 18340781399212427155", "5265222 85 18263641939540941036", "5385378 56 18340209690882029825", "6700243 42 17483985691140872550", "70251023 43 18335990748797004587", "9961470 85 18124862474392421769" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6282, 10, -1 }, { 138, 10, -1 }, { 705, 10, -2 }, { 155, 10, -2 }, { 2551, 10, -2 }, { 15, 10, -1 }, { 9, 10, -2 }, { 1085, 10, -2 }, { 282, 10, -2 }, { -1138, 10, -2 }, { -16, 10, -2 }, { -199, 10, -2 }, { -3, 10, -2 }, { 131, 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 { 1302741, 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 { 3618, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 67, 187, 114, 171, 216, 132, 108, 203, 82, 175, 147, 170, 206, 145, 35, 29, 130, 157, 155, 151, 23, 129, 188, 14, 179, 89, 120, 5, 135, 92, 27, 116, 115, 63, 26, 194, 43, 52, 219, 146, 180, 10, 86, 221, 152, 144, 113, 143, 99, 8, 73, 137, 97, 33, 28, 165, 3, 205, 184, 148, 223, 53, 105, 160, 128, 85, 71, 181, 55, 142, 122, 11, 24, 207, 41, 72, 197, 200, 117, 218, 204, 138, 34, 42, 101, 37, 75, 192, 61, 102, 168, 213, 74, 48, 186, 46, 107, 182, 69, 126, 199, 30, 140, 110, 173, 32, 172, 87, 59, 60, 125, 21, 40, 198, 134, 54, 156, 201, 196, 183, 222, 166, 13, 163, 119, 161, 79, 202, 210, 7, 154, 58, 167, 51, 49, 158, 191, 139, 189, 153, 190, 16, 124, 150, 88, 94, 38, 111, 215, 214, 149, 123, 109, 80, 90, 65, 220, 133, 66, 121, 22, 195, 100, 9, 131, 93, 193, 104, 178, 17, 164, 169, 56, 136, 45, 18, 208, 106, 141, 98, 12, 36, 211, 177, 212, 76, 91, 127, 64, 174, 84, 39, 162, 6, 159, 185, 47, 96, 70, 57, 15, 44, 20, 31, 68, 217, 209, 112, 78, 95, 25, 176, 2, 50, 4, 62, 19, 118, 83, 77, 81, 103 } } } } }, 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 { "37", "1 -0.29", "10 0.37", "11 0.37", "12 0.28", "13 0.28", "14 0.1", "15 -0.15", "16 -0.15", "17 0.17", "18 0.41", "19 0.37", "2 -0.08", "20 0.51", "21 0.17", "22 0.43", "23 -0.14", "24 0.05", "25 0.18", "26 -0.15", "27 0.17", "28 0.52", "3 -0.34", "30 -0.15", "31 -0.15", "32 0.14", "4 -0.56", "41 0.15", "42 0.15", "45 0.4", "5 -0.84", "50 0.15", "56 0.15", "57 0.15", "6 -0.62", "7 -0.87", "8 -0.57", "9 -0.62" } }, { 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 { "12", "1 29 hydrophobe", "1 4 acceptor", "1 5 cation", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "5 2 8 22 23 24 rings", "6 4 5 10 11 12 13 rings", "6 6 14 15 16 17 18 rings", "6 9 21 26 27 30 31 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }