PC-Compounds ::= { { id { id cid 60500983 }, 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 }, element { s, f, f, f, 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, 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, 2, 3, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 6, 7, 11, 23, 30, 30, 30, 18, 12, 13, 16, 14, 15, 17, 18, 24, 45, 48, 49, 14, 31, 32, 15, 33, 34, 35, 36, 37, 38, 18, 39, 40, 19, 20, 21, 41, 22, 42, 23, 43, 23, 44, 25, 26, 27, 46, 28, 47, 29, 30, 29, 50, 51 }, order { double, double, single, single, single, 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, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { 85263, 10, -4 }, { -90939, 10, -4 }, { -85063, 10, -4 }, { -77221, 10, -4 }, { -20847, 10, -4 }, { 91203, 10, -4 }, { 85991, 10, -4 }, { 936, 10, -4 }, { 28326, 10, -4 }, { -34418, 10, -4 }, { 91604, 10, -4 }, { 446, 10, -3 }, { 10871, 10, -4 }, { 18218, 10, -4 }, { 2485, 10, -3 }, { -12449, 10, -4 }, { 41753, 10, -4 }, { -22844, 10, -4 }, { 50959, 10, -4 }, { 45929, 10, -4 }, { 64339, 10, -4 }, { 5931, 10, -3 }, { 68515, 10, -4 }, { -46338, 10, -4 }, { -57048, 10, -4 }, { -47374, 10, -4 }, { -68794, 10, -4 }, { -59118, 10, -4 }, { -69829, 10, -4 }, { -80244, 10, -4 }, { -2861, 10, -4 }, { 4462, 10, -4 }, { 11002, 10, -4 }, { 8316, 10, -4 }, { 17902, 10, -4 }, { 20633, 10, -4 }, { 31974, 10, -4 }, { 25164, 10, -4 }, { -14185, 10, -4 }, { -13856, 10, -4 }, { 48037, 10, -4 }, { 38942, 10, -4 }, { 71344, 10, -4 }, { 62362, 10, -4 }, { -34557, 10, -4 }, { -5628, 10, -3 }, { -39533, 10, -4 }, { 9783, 10, -3 }, { 94251, 10, -4 }, { -59935, 10, -4 }, { -78886, 10, -4 } }, y { { 9791, 10, -4 }, { 14036, 10, -4 }, { 3762, 10, -4 }, { 23522, 10, -4 }, { -15831, 10, -4 }, { 591, 10, -4 }, { 24146, 10, -4 }, { -13209, 10, -4 }, { -5183, 10, -4 }, { -6728, 10, -4 }, { 6434, 10, -4 }, { 835, 10, -4 }, { -19388, 10, -4 }, { 1981, 10, -4 }, { -1891, 10, -3 }, { -14209, 10, -4 }, { -1658, 10, -4 }, { -12457, 10, -4 }, { -11194, 10, -4 }, { 11399, 10, -4 }, { -7673, 10, -4 }, { 14918, 10, -4 }, { 5383, 10, -4 }, { -3499, 10, -4 }, { 2238, 10, -4 }, { -6056, 10, -4 }, { 5418, 10, -4 }, { -2873, 10, -4 }, { 2862, 10, -4 }, { 11551, 10, -4 }, { 5573, 10, -4 }, { 652, 10, -3 }, { -14349, 10, -4 }, { -29904, 10, -4 }, { -223, 10, -3 }, { 12624, 10, -4 }, { -22824, 10, -4 }, { -25422, 10, -4 }, { -24269, 10, -4 }, { -7084, 10, -4 }, { -21416, 10, -4 }, { 18932, 10, -4 }, { -15265, 10, -4 }, { 25118, 10, -4 }, { -4575, 10, -4 }, { 4248, 10, -4 }, { -10462, 10, -4 }, { -1682, 10, -4 }, { 14417, 10, -4 }, { -4857, 10, -4 }, { 5264, 10, -4 } }, z { { -3736, 10, -4 }, { -2628, 10, -4 }, { 15613, 10, -4 }, { 11323, 10, -4 }, { -1182, 10, -3 }, { -13334, 10, -4 }, { -6076, 10, -4 }, { 4933, 10, -4 }, { 3784, 10, -4 }, { 5035, 10, -4 }, { 1177, 10, -3 }, { 2506, 10, -4 }, { 13799, 10, -4 }, { -4097, 10, -4 }, { 7582, 10, -4 }, { 10739, 10, -4 }, { 2018, 10, -4 }, { -196, 10, -4 }, { -233, 10, -3 }, { 4604, 10, -4 }, { -4098, 10, -4 }, { 2838, 10, -4 }, { -1513, 10, -4 }, { -1878, 10, -4 }, { 4974, 10, -4 }, { -15552, 10, -4 }, { -1846, 10, -4 }, { -22373, 10, -4 }, { -1552, 10, -3 }, { 548, 10, -3 }, { -4141, 10, -4 }, { 11907, 10, -4 }, { 23559, 10, -4 }, { 15589, 10, -4 }, { -1423, 10, -3 }, { -5104, 10, -4 }, { 14951, 10, -4 }, { -1248, 10, -4 }, { 14778, 10, -4 }, { 18956, 10, -4 }, { -456, 10, -3 }, { 8151, 10, -4 }, { -7462, 10, -4 }, { 5001, 10, -4 }, { 14979, 10, -4 }, { 15636, 10, -4 }, { -21545, 10, -4 }, { 12721, 10, -4 }, { 1767, 10, -3 }, { -33022, 10, -4 }, { -21018, 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 "039B2BF700000001" }, { 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 { 688329, 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 { "10 15 16660360385373564459", "10533779 47 16370997461565512464", "10625338 86 17458339732540695005", "106641 1 14490194916283381343", "10670039 82 16558752270627192795", "11135609 99 9150876292213891769", "11181472 205 17774731848458778986", "11315181 36 15626223542075243707", "11386260 185 15697990873422131192", "11607047 141 17458332024429828360", "12013929 27 11310897654827724753", "12082328 90 18130784573495525783", "13673619 4 10735880573553779082", "13885169 127 10447936062278297315", "14428016 86 18259703389630407962", "150020 25 15410608207708165530", "15064981 194 18265909135904144062", "15183329 4 17489870435858672290", "15276724 80 18411695452826624732", "15461852 350 17489586801009083127", "155225 1 18409448064798868433", "15690457 1 9655576301364832924", "15706992 2 18261684713957540937", "1577012 14 18343857810428575607", "15979999 66 15410610415511202450", "1754911 235 17632577162993922180", "1768 4 17967816054947542061", "1818759 1 11671784896664279388", "19302320 297 17022626398952321580", "195137 175 17917997174265680889", "20105231 36 11530752688639862320", "2026 5 11167951250983774909", "20505436 4 18409725162481906747", "21033648 29 17969214702673691704", "21095123 145 16008753528250204019", "21095123 293 18408605850996536221", "21150785 3 16774077397499694898", "21267235 1 11095889280938161282", "21585482 111 18262516967120148669", "21792934 111 18273209821570139912", "22224240 67 16660365883464739667", "23576562 1 16629385021221600809", "23729398 52 18045500803532162466", "249057 3 17417809591126301318", "3178227 256 16805041826712727300", "3633792 109 17775008986162417006", "3711267 37 18336275569664476125", "4516262 110 18334849481987631223", "474113 269 16773525370260317158", "504579 68 17132117952773507906", "5104073 3 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source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1183932, 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 { 3193, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 64, 107, 84, 119, 83, 127, 53, 36, 90, 52, 66, 33, 48, 128, 59, 117, 140, 125, 41, 105, 81, 94, 62, 113, 13, 78, 141, 44, 118, 97, 16, 76, 24, 111, 38, 70, 25, 136, 7, 47, 37, 42, 134, 77, 28, 40, 20, 137, 80, 92, 133, 9, 150, 143, 87, 5, 31, 58, 130, 6, 145, 72, 121, 8, 109, 96, 124, 2, 129, 102, 82, 131, 79, 110, 139, 65, 74, 46, 114, 103, 30, 22, 91, 98, 142, 104, 116, 149, 57, 99, 23, 27, 19, 138, 101, 68, 132, 17, 18, 126, 88, 35, 135, 50, 108, 71, 61, 14, 112, 49, 43, 73, 100, 15, 147, 148, 89, 55, 54, 144, 32, 85, 21, 39, 146, 60, 69, 115, 122, 123, 75, 56, 120, 93, 67, 3, 51, 86, 12, 10, 95, 106, 34, 63, 45, 4, 26, 29, 11 } } } } }, 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 { "41", "1 1.45", "10 -0.55", "11 -0.98", "12 0.27", "13 0.27", "14 0.37", "15 0.37", "16 0.33", "17 0.1", "18 0.57", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.01", "24 0.12", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.34", "30 1.16", "4 -0.34", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.42", "49 0.42", "5 -0.57", "50 0.15", "51 0.15", "6 -0.65", "7 -0.65", "8 -0.81", "9 -0.84" } }, { 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 { 82, 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 10 donor", "1 11 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 9 cation", "6 17 19 20 21 22 23 rings", "6 24 25 26 27 28 29 rings", "6 8 9 12 13 14 15 rings" } } }, count { heavy-atom 30, 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 } } }