PC-Compounds ::= { { id { id cid 57398635 }, 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 }, element { 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, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 12, 8, 9, 17, 5, 12, 45, 6, 7, 12, 27, 10, 11, 28, 8, 29, 30, 9, 31, 32, 33, 34, 35, 36, 13, 37, 38, 14, 39, 40, 15, 41, 42, 16, 43, 44, 16, 46, 47, 48, 49, 18, 50, 51, 19, 20, 21, 24, 22, 25, 23, 52, 23, 53, 26, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { 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, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 21505, 10, -4 }, { -17244, 10, -4 }, { 34773, 10, -4 }, { 1112, 10, -3 }, { 4757, 10, -3 }, { 83, 10, -4 }, { 592, 10, -3 }, { -12602, 10, -4 }, { -6967, 10, -4 }, { 5662, 10, -3 }, { 53262, 10, -4 }, { 22844, 10, -4 }, { 6466, 10, -3 }, { 68121, 10, -4 }, { 78005, 10, -4 }, { 77037, 10, -4 }, { -29663, 10, -4 }, { -4164, 10, -3 }, { -49776, 10, -4 }, { -44608, 10, -4 }, { -60877, 10, -4 }, { -5571, 10, -3 }, { -63845, 10, -4 }, { -46817, 10, -4 }, { -36061, 10, -4 }, { -7571, 10, -3 }, { 14225, 10, -4 }, { 45574, 10, -4 }, { 3542, 10, -4 }, { -2407, 10, -4 }, { 4074, 10, -4 }, { 13502, 10, -4 }, { -10657, 10, -4 }, { -20244, 10, -4 }, { -10527, 10, -4 }, { -4815, 10, -4 }, { 63505, 10, -4 }, { 50463, 10, -4 }, { 51289, 10, -4 }, { 4764, 10, -3 }, { 6693, 10, -3 }, { 58796, 10, -4 }, { 69933, 10, -4 }, { 70953, 10, -4 }, { 34754, 10, -4 }, { 83487, 10, -4 }, { 84142, 10, -4 }, { 73627, 10, -4 }, { 87171, 10, -4 }, { -28687, 10, -4 }, { -31497, 10, -4 }, { -6724, 10, -3 }, { -58034, 10, -4 }, { -54066, 10, -4 }, { -36952, 10, -4 }, { -474, 10, -2 }, { -41354, 10, -4 }, { -33561, 10, -4 }, { -2694, 10, -3 }, { -72876, 10, -4 }, { -79894, 10, -4 }, { -83686, 10, -4 } }, y { { -18336, 10, -4 }, { 8123, 10, -4 }, { 67, 10, -3 }, { 2551, 10, -4 }, { -5558, 10, -4 }, { -5352, 10, -4 }, { 8498, 10, -4 }, { 3048, 10, -4 }, { 16426, 10, -4 }, { 41, 10, -2 }, { -11373, 10, -4 }, { -6321, 10, -4 }, { 13787, 10, -4 }, { -1484, 10, -3 }, { 7918, 10, -4 }, { -2966, 10, -4 }, { 15685, 10, -4 }, { 6629, 10, -4 }, { 717, 10, -3 }, { -2295, 10, -4 }, { -1215, 10, -4 }, { -10678, 10, -4 }, { -10139, 10, -4 }, { 16642, 10, -4 }, { -3067, 10, -4 }, { -19108, 10, -4 }, { 10706, 10, -4 }, { -13983, 10, -4 }, { -87, 10, -2 }, { -1443, 10, -3 }, { 517, 10, -4 }, { 15058, 10, -4 }, { 113, 10, -2 }, { -3341, 10, -4 }, { 19886, 10, -4 }, { 25345, 10, -4 }, { -1676, 10, -4 }, { 9942, 10, -4 }, { -4606, 10, -4 }, { -20525, 10, -4 }, { 2262, 10, -3 }, { 1735, 10, -3 }, { -22649, 10, -4 }, { -19122, 10, -4 }, { 10535, 10, -4 }, { 4033, 10, -4 }, { 16061, 10, -4 }, { 1476, 10, -4 }, { -6717, 10, -4 }, { 22873, 10, -4 }, { 22024, 10, -4 }, { -846, 10, -4 }, { -17679, 10, -4 }, { 15616, 10, -4 }, { 14664, 10, -4 }, { 27019, 10, -4 }, { -8208, 10, -4 }, { 6826, 10, -4 }, { -8787, 10, -4 }, { -28514, 10, -4 }, { -21348, 10, -4 }, { -14418, 10, -4 } }, z { { 381, 10, -3 }, { 3208, 10, -4 }, { 169, 10, -3 }, { -1191, 10, -4 }, { 4395, 10, -4 }, { -8194, 10, -4 }, { 11886, 10, -4 }, { -9778, 10, -4 }, { 9639, 10, -4 }, { 1211, 10, -3 }, { -8584, 10, -4 }, { 1643, 10, -4 }, { 3449, 10, -4 }, { -8171, 10, -4 }, { -1132, 10, -4 }, { -11768, 10, -4 }, { 1602, 10, -4 }, { 507, 10, -4 }, { -10811, 10, -4 }, { 10809, 10, -4 }, { -11829, 10, -4 }, { 9792, 10, -4 }, { -1528, 10, -4 }, { -21975, 10, -4 }, { 23039, 10, -4 }, { -2617, 10, -4 }, { -7861, 10, -4 }, { 11157, 10, -4 }, { -18051, 10, -4 }, { -2535, 10, -4 }, { 19207, 10, -4 }, { 16339, 10, -4 }, { -16757, 10, -4 }, { -14358, 10, -4 }, { 1942, 10, -3 }, { 3607, 10, -4 }, { 18411, 10, -4 }, { 19082, 10, -4 }, { -17006, 10, -4 }, { -10897, 10, -4 }, { 9555, 10, -4 }, { -5094, 10, -4 }, { -15667, 10, -4 }, { 151, 10, -3 }, { -741, 10, -4 }, { 7542, 10, -4 }, { -5189, 10, -4 }, { -21203, 10, -4 }, { -13678, 10, -4 }, { -6598, 10, -4 }, { 10397, 10, -4 }, { -2064, 10, -3 }, { 17782, 10, -4 }, { -30132, 10, -4 }, { -26288, 10, -4 }, { -1853, 10, -3 }, { 31153, 10, -4 }, { 26983, 10, -4 }, { 21085, 10, -4 }, { -7442, 10, -4 }, { 7255, 10, -4 }, { -8479, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BD56B00000001" }, { 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 { 562869, 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 { "10 15 18187640345553281624", "10087517 78 15647048223005408285", "10299344 5 16200433572406250188", "10638233 991 16988561338327689656", "11315181 36 15791735213479122821", "11719270 70 17385720284304115498", "12166972 35 17418374705791194240", "12236239 1 17561365063079697648", "125118 31 8718825401619315118", "12516196 113 18413387639939475697", "12596602 18 17489591151584341083", "12730499 353 18272374153556123390", "13668630 136 18342175579249843911", "13782708 43 18268433430440599046", "13914758 101 11386358245156693110", "13947920 75 15791446033125614521", "14251764 18 16558751221916739006", "14347424 109 11458422458503998316", "14849402 71 15553588755460366434", "14856354 85 14979950393935047541", "15142383 8 8502655905323713606", "15183329 4 14923944544095990922", "15352257 5 16558751209021444158", "15716309 27 17275105024644392435", "15799311 1 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56 10375605788359700573", "59755656 520 15482665793103262413", "7226269 152 12829208866847828229", "9896288 288 14836133152599672887", "9996256 80 16845575292753047296", "999808 66 18131071563094199631" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51924, 10, -2 }, { 2387, 10, -2 }, { 163, 10, -2 }, { 155, 10, -2 }, { 2071, 10, -2 }, { 9, 10, -2 }, { -1, 10, -2 }, { 597, 10, -2 }, { 449, 10, -2 }, { -53, 10, -2 }, { 11, 10, -2 }, { -173, 10, -2 }, { -28, 10, -2 }, { 162, 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 { 1071696, 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 { 2971, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 48, 119, 111, 98, 207, 126, 130, 198, 40, 109, 152, 92, 85, 20, 95, 73, 199, 35, 26, 147, 132, 91, 3, 76, 200, 44, 150, 186, 161, 78, 108, 105, 210, 127, 65, 181, 206, 46, 99, 50, 184, 22, 203, 49, 159, 156, 61, 137, 166, 47, 101, 31, 179, 93, 140, 100, 89, 205, 118, 72, 153, 168, 16, 182, 6, 86, 84, 63, 195, 60, 87, 114, 201, 110, 131, 170, 143, 83, 134, 104, 69, 28, 96, 107, 27, 45, 136, 37, 82, 171, 173, 190, 43, 11, 64, 18, 19, 13, 55, 141, 33, 189, 81, 39, 121, 204, 208, 129, 135, 155, 188, 57, 88, 176, 58, 5, 144, 209, 23, 160, 187, 56, 148, 115, 178, 24, 4, 133, 193, 29, 145, 116, 2, 174, 102, 164, 149, 139, 41, 30, 128, 196, 79, 70, 194, 125, 8, 77, 151, 157, 158, 197, 25, 113, 103, 15, 117, 71, 52, 74, 94, 175, 66, 21, 165, 154, 177, 10, 146, 106, 138, 97, 169, 180, 38, 9, 183, 17, 202, 163, 12, 172, 67, 54, 142, 36, 75, 42, 53, 120, 7, 185, 90, 123, 68, 80, 32, 167, 14, 191, 124, 162, 62, 112, 122, 34, 51, 59, 192 } } } } }, 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 { "21", "1 -0.57", "12 0.57", "17 0.41", "18 -0.14", "19 -0.14", "2 -0.81", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.14", "24 0.14", "25 0.14", "26 0.14", "3 -0.73", "4 0.06", "45 0.37", "5 0.3", "52 0.15", "53 0.15", "8 0.27", "9 0.27" } }, { 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 { 76, 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 1 acceptor", "1 2 cation", "1 3 donor", "6 18 19 20 21 22 23 rings", "6 2 4 6 7 8 9 rings", "7 5 10 11 13 14 15 16 rings" } } }, count { heavy-atom 26, 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 } } }