PC-Compounds ::= { { id { id cid 60014756 }, 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, 68, 69 }, element { s, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 21, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 22, 25, 17, 23, 20, 24, 19, 31, 35, 13, 19, 46, 21, 25, 9, 10, 13, 14, 11, 36, 37, 12, 38, 39, 12, 40, 41, 42, 43, 44, 45, 15, 16, 17, 47, 18, 48, 20, 20, 49, 21, 22, 50, 51, 52, 53, 54, 55, 56, 26, 27, 57, 58, 28, 29, 30, 59, 31, 60, 32, 33, 33, 34, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -20885, 10, -4 }, { 4524, 10, -4 }, { 26763, 10, -4 }, { 23028, 10, -4 }, { -46179, 10, -4 }, { 15857, 10, -4 }, { -10538, 10, -4 }, { 31087, 10, -4 }, { 44591, 10, -4 }, { 21352, 10, -4 }, { 42178, 10, -4 }, { 27236, 10, -4 }, { 2881, 10, -3 }, { 29894, 10, -4 }, { 17643, 10, -4 }, { 41053, 10, -4 }, { 1655, 10, -3 }, { 39961, 10, -4 }, { 13944, 10, -4 }, { 27709, 10, -4 }, { -146, 10, -4 }, { -3784, 10, -4 }, { -6378, 10, -4 }, { 38636, 10, -4 }, { -21929, 10, -4 }, { -35266, 10, -4 }, { -37574, 10, -4 }, { -36411, 10, -4 }, { -40856, 10, -4 }, { -38527, 10, -4 }, { -42972, 10, -4 }, { -37276, 10, -4 }, { -41807, 10, -4 }, { -23078, 10, -4 }, { -47209, 10, -4 }, { 52759, 10, -4 }, { 47597, 10, -4 }, { 21052, 10, -4 }, { 11013, 10, -4 }, { 48164, 10, -4 }, { 45031, 10, -4 }, { 22747, 10, -4 }, { 25257, 10, -4 }, { 36565, 10, -4 }, { 29277, 10, -4 }, { 7667, 10, -4 }, { 9159, 10, -4 }, { 50671, 10, -4 }, { 49029, 10, -4 }, { 2499, 10, -4 }, { -15077, 10, -4 }, { -8907, 10, -4 }, { -4599, 10, -4 }, { 36063, 10, -4 }, { 46424, 10, -4 }, { 42153, 10, -4 }, { -43384, 10, -4 }, { -36526, 10, -4 }, { -33809, 10, -4 }, { -41629, 10, -4 }, { -40329, 10, -4 }, { -44227, 10, -4 }, { -43446, 10, -4 }, { -15932, 10, -4 }, { -22559, 10, -4 }, { -19882, 10, -4 }, { -5529, 10, -3 }, { -37619, 10, -4 }, { -49821, 10, -4 } }, y { { 8021, 10, -4 }, { 24066, 10, -4 }, { 4033, 10, -3 }, { 128, 10, -4 }, { 21162, 10, -4 }, { -14667, 10, -4 }, { -8121, 10, -4 }, { -1588, 10, -3 }, { -21662, 10, -4 }, { -24001, 10, -4 }, { -36554, 10, -4 }, { -38056, 10, -4 }, { -19028, 10, -4 }, { -761, 10, -4 }, { 4877, 10, -4 }, { 74, 10, -2 }, { 18678, 10, -4 }, { 212, 10, -2 }, { -5281, 10, -4 }, { 2684, 10, -3 }, { -2007, 10, -4 }, { 7047, 10, -4 }, { 15027, 10, -4 }, { 47957, 10, -4 }, { -36, 10, -2 }, { -7868, 10, -4 }, { -5779, 10, -4 }, { -16527, 10, -4 }, { 6885, 10, -4 }, { -14609, 10, -4 }, { 8803, 10, -4 }, { -26097, 10, -4 }, { -1944, 10, -4 }, { -27674, 10, -4 }, { 31697, 10, -4 }, { -20067, 10, -4 }, { -17069, 10, -4 }, { -19814, 10, -4 }, { -2434, 10, -3 }, { -40287, 10, -4 }, { -42333, 10, -4 }, { -44588, 10, -4 }, { -42574, 10, -4 }, { -14324, 10, -4 }, { -29782, 10, -4 }, { -19046, 10, -4 }, { -1738, 10, -4 }, { 329, 10, -3 }, { 2692, 10, -3 }, { 12984, 10, -4 }, { 21041, 10, -4 }, { 996, 10, -3 }, { 8002, 10, -4 }, { 58459, 10, -4 }, { 45358, 10, -4 }, { 4721, 10, -3 }, { -2829, 10, -4 }, { -18521, 10, -4 }, { -26394, 10, -4 }, { 14872, 10, -4 }, { -35382, 10, -4 }, { -24827, 10, -4 }, { -373, 10, -4 }, { -29405, 10, -4 }, { -36184, 10, -4 }, { -18714, 10, -4 }, { 29859, 10, -4 }, { 33592, 10, -4 }, { 40802, 10, -4 } }, z { { 39387, 10, -4 }, { -14472, 10, -4 }, { -10804, 10, -4 }, { 31658, 10, -4 }, { -16051, 10, -4 }, { 1528, 10, -3 }, { 2205, 10, -3 }, { -3861, 10, -4 }, { -8658, 10, -4 }, { -12695, 10, -4 }, { -10965, 10, -4 }, { -13578, 10, -4 }, { 11067, 10, -4 }, { -5745, 10, -4 }, { -9307, 10, -4 }, { -3895, 10, -4 }, { -11017, 10, -4 }, { -5607, 10, -4 }, { 25407, 10, -4 }, { -9166, 10, -4 }, { 28789, 10, -4 }, { 38537, 10, -4 }, { -16169, 10, -4 }, { -8726, 10, -4 }, { 26804, 10, -4 }, { 22041, 10, -4 }, { 7158, 10, -4 }, { -1657, 10, -4 }, { 2321, 10, -4 }, { -1531, 10, -3 }, { -11332, 10, -4 }, { -24736, 10, -4 }, { -20147, 10, -4 }, { -30118, 10, -4 }, { -6484, 10, -4 }, { -1534, 10, -4 }, { -18172, 10, -4 }, { -22854, 10, -4 }, { -9134, 10, -4 }, { -19337, 10, -4 }, { -21, 10, -2 }, { -6009, 10, -4 }, { -23353, 10, -4 }, { 1723, 10, -3 }, { 13084, 10, -4 }, { 11168, 10, -4 }, { -10484, 10, -4 }, { -977, 10, -4 }, { -3972, 10, -4 }, { 45027, 10, -4 }, { -1899, 10, -3 }, { -6793, 10, -4 }, { -24384, 10, -4 }, { -10455, 10, -4 }, { -15976, 10, -4 }, { 1621, 10, -4 }, { 27455, 10, -4 }, { 24401, 10, -4 }, { 2101, 10, -4 }, { 9624, 10, -4 }, { -19751, 10, -4 }, { -3313, 10, -3 }, { -3078, 10, -3 }, { -21997, 10, -4 }, { -36981, 10, -4 }, { -35548, 10, -4 }, { 678, 10, -4 }, { -1541, 10, -4 }, { -11976, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0393C0A400000001" }, { 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 { 1075999, 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 { 55828, 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 { "10764073 3 15216345415582113120", "11421498 54 17488195961507090870", "11434127 23 17170109497996563397", "12166972 35 18059570244366836071", "12655364 131 18271247253053711040", "12788726 201 17464538594525005180", "13726171 33 14274041916973918015", "14040221 310 17547874962505699846", "14040222 75 16961503198686690381", "14114206 34 17241599516553785943", "14114207 22 16402837973538418835", "14251757 17 17822018622333552809", "14279260 333 17317046832264072978", "14295345 954 18340761543078132824", "14674994 50 17192644715141861042", "14918310 93 15679186660228220563", "14932701 244 17533494801611707595", "15001296 14 18261943120759883421", "15361156 5 18113908125943359044", "15721738 202 18267584804874462223", "19309040 13 17764919918431007441", "19319366 153 17987539111575485035", "20764821 26 15864057772280792559", "21033648 144 17756450483847216792", "21315764 21 18199182880850508463", "312425 83 18409727357203835327", "4394409 98 17413861030107340591", "46194498 28 18335149716875147131", "469060 322 17400098846631184019", "508706 21 16588320422471675793", "550186 7 16521899096937393116", "57527295 17 17531258209807875234", "5895379 119 18263905688337535121" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69069, 10, -2 }, { 1032, 10, -2 }, { 48, 10, -1 }, { 399, 10, -2 }, { 382, 10, -2 }, { 1, 10, -1 }, { -428, 10, -2 }, { -43, 10, -2 }, { 515, 10, -2 }, { -5, 10, 0 }, { 423, 10, -2 }, { 285, 10, -2 }, { 154, 10, -2 }, { -243, 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 { 1462417, 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 { 3921, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 160, 113, 49, 66, 125, 74, 151, 88, 90, 152, 17, 94, 141, 165, 16, 79, 51, 104, 145, 46, 129, 25, 118, 33, 80, 119, 172, 123, 105, 63, 130, 61, 48, 162, 91, 78, 142, 146, 45, 112, 95, 109, 84, 150, 99, 138, 124, 29, 86, 133, 169, 92, 39, 72, 71, 98, 34, 11, 85, 77, 148, 21, 87, 60, 82, 175, 163, 144, 28, 101, 116, 70, 168, 111, 166, 42, 9, 73, 110, 167, 35, 121, 36, 55, 40, 127, 171, 122, 83, 5, 132, 68, 54, 96, 14, 41, 75, 149, 18, 57, 164, 170, 81, 173, 114, 161, 126, 44, 19, 50, 89, 154, 10, 120, 93, 103, 97, 153, 139, 67, 58, 108, 128, 158, 69, 143, 157, 100, 140, 136, 62, 115, 107, 117, 56, 156, 135, 174, 76, 53, 22, 155, 37, 102, 8, 43, 106, 64, 32, 7, 134, 12, 59, 26, 2, 27, 38, 47, 65, 15, 20, 52, 23, 137, 3, 31, 24, 147, 4, 13, 131, 6, 30, 159 } } } } }, 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 { "38", "1 -0.08", "13 0.3", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 0.72", "2 -0.36", "20 0.08", "21 0.14", "22 -0.11", "23 0.28", "24 0.28", "25 0.2", "26 0.32", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.14", "31 0.08", "32 0.14", "33 -0.15", "35 0.28", "4 -0.57", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "59 0.15", "6 -0.73", "60 0.15", "63 0.15", "7 -0.57", "8 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 { 12, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 34 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 1 7 21 22 25 rings", "5 8 9 10 11 12 rings", "6 14 15 16 17 18 20 rings", "6 27 28 29 30 31 33 rings" } } }, count { heavy-atom 35, 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 } } }