PC-Compounds ::= { { id { id cid 60579954 }, 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, 70 }, element { s, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 33 }, aid2 { 2, 3, 5, 19, 34, 9, 10, 14, 15, 18, 16, 17, 20, 30, 34, 70, 11, 35, 36, 12, 37, 38, 13, 39, 40, 13, 41, 42, 43, 44, 16, 45, 46, 17, 47, 48, 49, 50, 51, 52, 21, 53, 54, 22, 23, 55, 56, 57, 25, 26, 27, 58, 28, 59, 27, 28, 29, 30, 60, 32, 61, 62, 63, 31, 64, 65, 33, 34, 66, 67, 33, 68, 69 }, order { double, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, 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, 70 }, conformers { { x { { -37614, 10, -4 }, { -30121, 10, -4 }, { -52113, 10, -4 }, { 5732, 10, -4 }, { -3117, 10, -3 }, { 44182, 10, -4 }, { 50253, 10, -4 }, { -2118, 10, -4 }, { -3883, 10, -3 }, { -16471, 10, -4 }, { -34206, 10, -4 }, { -11528, 10, -4 }, { -19157, 10, -4 }, { 58048, 10, -4 }, { 35512, 10, -4 }, { 58935, 10, -4 }, { 36389, 10, -4 }, { 43348, 10, -4 }, { -33548, 10, -4 }, { 5108, 10, -3 }, { 30706, 10, -4 }, { -42476, 10, -4 }, { -21366, 10, -4 }, { -27036, 10, -4 }, { 20152, 10, -4 }, { 29563, 10, -4 }, { -39219, 10, -4 }, { -18109, 10, -4 }, { -23514, 10, -4 }, { 8455, 10, -4 }, { -16106, 10, -4 }, { 17865, 10, -4 }, { 731, 10, -3 }, { -283, 10, -3 }, { -49528, 10, -4 }, { -37304, 10, -4 }, { -14206, 10, -4 }, { -11147, 10, -4 }, { -39544, 10, -4 }, { -36695, 10, -4 }, { -12809, 10, -4 }, { -814, 10, -4 }, { -16772, 10, -4 }, { -1597, 10, -3 }, { 64318, 10, -4 }, { 62167, 10, -4 }, { 38197, 10, -4 }, { 25033, 10, -4 }, { 56258, 10, -4 }, { 69354, 10, -4 }, { 30132, 10, -4 }, { 3226, 10, -3 }, { 51684, 10, -4 }, { 4444, 10, -3 }, { 44938, 10, -4 }, { 6137, 10, -3 }, { 4776, 10, -3 }, { -51999, 10, -4 }, { -14249, 10, -4 }, { 21638, 10, -4 }, { 37716, 10, -4 }, { -46239, 10, -4 }, { -8613, 10, -4 }, { -32674, 10, -4 }, { -17476, 10, -4 }, { -22462, 10, -4 }, { -1393, 10, -3 }, { 1697, 10, -3 }, { -1754, 10, -4 }, { -10249, 10, -4 } }, y { { -22328, 10, -4 }, { -30445, 10, -4 }, { -23517, 10, -4 }, { 34579, 10, -4 }, { -24794, 10, -4 }, { -2772, 10, -4 }, { -22747, 10, -4 }, { 29744, 10, -4 }, { -1841, 10, -3 }, { -22519, 10, -4 }, { -2414, 10, -3 }, { -28298, 10, -4 }, { -2241, 10, -3 }, { -6325, 10, -4 }, { -4746, 10, -4 }, { -2076, 10, -3 }, { -19184, 10, -4 }, { 11001, 10, -4 }, { -556, 10, -3 }, { -36528, 10, -4 }, { 13456, 10, -4 }, { 4466, 10, -4 }, { -2189, 10, -4 }, { 21236, 10, -4 }, { 20459, 10, -4 }, { 8757, 10, -4 }, { 17864, 10, -4 }, { 11209, 10, -4 }, { 35729, 10, -4 }, { 22762, 10, -4 }, { 42103, 10, -4 }, { 11059, 10, -4 }, { 1806, 10, -3 }, { 35187, 10, -4 }, { -20442, 10, -4 }, { -7566, 10, -4 }, { -1181, 10, -3 }, { -27473, 10, -4 }, { -19216, 10, -4 }, { -34816, 10, -4 }, { -39195, 10, -4 }, { -26308, 10, -4 }, { -11747, 10, -4 }, { -27282, 10, -4 }, { -5474, 10, -4 }, { 516, 10, -4 }, { 2156, 10, -4 }, { -2842, 10, -4 }, { -27685, 10, -4 }, { -22817, 10, -4 }, { -20081, 10, -4 }, { -26003, 10, -4 }, { 13142, 10, -4 }, { 18258, 10, -4 }, { -37846, 10, -4 }, { -38995, 10, -4 }, { -43755, 10, -4 }, { 2081, 10, -4 }, { -9819, 10, -4 }, { 23856, 10, -4 }, { 3289, 10, -4 }, { 2559, 10, -3 }, { 13661, 10, -4 }, { 41427, 10, -4 }, { 36556, 10, -4 }, { 41988, 10, -4 }, { 52612, 10, -4 }, { 7391, 10, -4 }, { 19764, 10, -4 }, { 30974, 10, -4 } }, z { { 9614, 10, -4 }, { 191, 10, -2 }, { 8952, 10, -4 }, { 13112, 10, -4 }, { -6078, 10, -4 }, { -387, 10, -4 }, { 19612, 10, -4 }, { -8557, 10, -4 }, { -17186, 10, -4 }, { -7357, 10, -4 }, { -30542, 10, -4 }, { -20577, 10, -4 }, { -32411, 10, -4 }, { 287, 10, -3 }, { 11293, 10, -4 }, { 7942, 10, -4 }, { 16356, 10, -4 }, { -5205, 10, -4 }, { 12287, 10, -4 }, { 24411, 10, -4 }, { -13005, 10, -4 }, { 8498, 10, -4 }, { 18184, 10, -4 }, { 16505, 10, -4 }, { -7161, 10, -4 }, { -26089, 10, -4 }, { 10607, 10, -4 }, { 20292, 10, -4 }, { 18785, 10, -4 }, { -14401, 10, -4 }, { 7015, 10, -4 }, { -33327, 10, -4 }, { -27484, 10, -4 }, { 4332, 10, -4 }, { -16095, 10, -4 }, { -1711, 10, -3 }, { -7092, 10, -4 }, { 825, 10, -4 }, { -38746, 10, -4 }, { -31009, 10, -4 }, { -20519, 10, -4 }, { -21722, 10, -4 }, { -3338, 10, -3 }, { -41692, 10, -4 }, { -6089, 10, -4 }, { 10414, 10, -4 }, { 19408, 10, -4 }, { 872, 10, -3 }, { -155, 10, -4 }, { 10682, 10, -4 }, { 2532, 10, -3 }, { 8796, 10, -4 }, { -12045, 10, -4 }, { 2971, 10, -4 }, { 33388, 10, -4 }, { 27255, 10, -4 }, { 1687, 10, -3 }, { 3848, 10, -4 }, { 2121, 10, -3 }, { 2993, 10, -4 }, { -30753, 10, -4 }, { 7584, 10, -4 }, { 24965, 10, -4 }, { 20798, 10, -4 }, { 27918, 10, -4 }, { -1911, 10, -4 }, { 9248, 10, -4 }, { -43511, 10, -4 }, { -3324, 10, -3 }, { -14548, 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 "039C607200000001" }, { 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 { 669431, 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 { 50766, 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 { "10622 236 18260832600440025978", "10838868 49 18272365352207804131", "11513181 2 17696753259804213647", "12633046 712 18046905159232501891", "12717326 25 16841893990918102542", "13615921 28 18263083373978281099", "14114207 22 17026837326554817849", "14251757 17 15864617445063293198", "14674994 50 18046885122618716108", "150020 26 17750504268750211022", "15264996 74 17762577795655196326", "15403338 16 18190471647855626651", "161222 619 16462472146833366588", "16728300 4 18261961735063741497", "19315092 285 17765411520113186830", "19319366 153 17541122168932697404", "20511986 3 18334017189860517136", "20764821 26 17630617927810083293", "208703 8 18340218495533636718", "21033648 29 16916244190409164209", "21315764 21 17824804866592438359", "21458453 9 16199576017618702384", "4394409 98 18343291562414726535", "46194498 28 16227174905984436006", "463206 1 18117013245427055577", "469060 322 14331971941782571797", "5085150 59 18125437519353023745", "66674814 147 17458350783955537608" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66602, 10, -2 }, { 115, 10, -1 }, { 553, 10, -2 }, { 354, 10, -2 }, { 1269, 10, -2 }, { 18, 10, -1 }, { -252, 10, -2 }, { -982, 10, -2 }, { 59, 10, -1 }, { -277, 10, -2 }, { 108, 10, -2 }, { 1, 10, -1 }, { -147, 10, -2 }, { -574, 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 { 1382564, 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 { 38, 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, 223, 99, 59, 172, 228, 196, 77, 62, 73, 34, 101, 49, 100, 18, 226, 217, 216, 146, 37, 161, 85, 71, 83, 26, 113, 90, 183, 6, 53, 60, 211, 225, 91, 190, 42, 173, 67, 15, 184, 165, 205, 203, 163, 108, 68, 180, 105, 2, 227, 135, 103, 39, 195, 186, 97, 33, 43, 157, 9, 114, 27, 23, 102, 176, 150, 96, 63, 21, 221, 212, 122, 38, 25, 162, 169, 213, 177, 24, 175, 87, 210, 179, 191, 40, 193, 54, 123, 31, 224, 182, 46, 58, 136, 188, 149, 158, 222, 199, 121, 204, 140, 206, 231, 134, 234, 142, 219, 178, 232, 127, 7, 61, 32, 152, 141, 170, 22, 52, 84, 106, 168, 70, 107, 74, 10, 218, 147, 220, 104, 171, 189, 137, 5, 17, 55, 28, 144, 124, 41, 119, 14, 111, 160, 187, 19, 118, 126, 214, 12, 88, 143, 125, 86, 164, 4, 8, 185, 153, 65, 36, 80, 129, 200, 148, 51, 207, 78, 209, 93, 57, 174, 145, 3, 130, 120, 229, 95, 13, 233, 198, 94, 69, 133, 109, 132, 50, 116, 110, 98, 230, 215, 89, 202, 115, 56, 44, 75, 151, 181, 117, 79, 167, 201, 128, 76, 112, 154, 192, 235, 29, 82, 47, 35, 20, 16, 72, 48, 194, 30, 208, 45, 166, 159, 138, 92, 131, 11, 66, 64, 156, 139, 155, 81, 197 } } } } }, 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 { "40", "1 1.45", "10 0.36", "14 0.27", "15 0.27", "16 0.27", "17 0.27", "18 0.41", "19 -0.01", "2 -0.65", "20 0.27", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.65", "30 0.12", "31 0.06", "32 -0.15", "33 -0.15", "34 0.57", "4 -0.57", "5 -0.85", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "68 0.15", "69 0.15", "7 -0.81", "70 0.37", "8 -0.55", "9 0.36" } }, { 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 { 114, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 cation", "1 8 donor", "6 19 22 23 24 27 28 rings", "6 21 25 26 30 32 33 rings", "6 5 9 10 11 12 13 rings", "6 6 7 14 15 16 17 rings" } } }, count { heavy-atom 34, 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 3 } } }