PC-Compounds ::= { { id { id cid 69918826 }, 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 }, element { cl, o, o, 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, 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, 3, 4, 5, 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, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 23, 20, 21, 29, 10, 11, 16, 13, 17, 50, 15, 20, 22, 21, 25, 51, 29, 30, 31, 12, 13, 32, 15, 18, 19, 14, 33, 34, 35, 36, 17, 21, 37, 38, 39, 20, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 23, 24, 26, 27, 52, 29, 53, 54, 28, 55, 28, 56, 57, 58, 59, 60, 61, 62, 63 }, order { single, double, double, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 13, bottom 12, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 17, bottom 21, below 37, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 3708, 10, -3 }, { 2774, 10, -3 }, { -32987, 10, -4 }, { -64815, 10, -4 }, { 12682, 10, -4 }, { -17658, 10, -4 }, { 38485, 10, -4 }, { -47176, 10, -4 }, { -79273, 10, -4 }, { -887, 10, -4 }, { 2339, 10, -3 }, { -11079, 10, -4 }, { -4016, 10, -4 }, { -25319, 10, -4 }, { 37067, 10, -4 }, { 15626, 10, -4 }, { -27564, 10, -4 }, { 24612, 10, -4 }, { 20728, 10, -4 }, { 27775, 10, -4 }, { -35354, 10, -4 }, { 50892, 10, -4 }, { 51369, 10, -4 }, { 62633, 10, -4 }, { -58529, 10, -4 }, { 63586, 10, -4 }, { 7485, 10, -3 }, { 75328, 10, -4 }, { -67675, 10, -4 }, { -82433, 10, -4 }, { -89076, 10, -4 }, { -2057, 10, -4 }, { -9352, 10, -4 }, { -9906, 10, -4 }, { 2591, 10, -4 }, { -3433, 10, -4 }, { -26692, 10, -4 }, { 3801, 10, -3 }, { 45363, 10, -4 }, { 1791, 10, -3 }, { 7595, 10, -4 }, { -27345, 10, -4 }, { -37544, 10, -4 }, { 15363, 10, -4 }, { 32649, 10, -4 }, { 26847, 10, -4 }, { 11563, 10, -4 }, { 20811, 10, -4 }, { 28855, 10, -4 }, { -19439, 10, -4 }, { -48188, 10, -4 }, { 62445, 10, -4 }, { -63805, 10, -4 }, { -54917, 10, -4 }, { 64131, 10, -4 }, { 83991, 10, -4 }, { 84841, 10, -4 }, { -92028, 10, -4 }, { -75055, 10, -4 }, { -83416, 10, -4 }, { -89938, 10, -4 }, { -86042, 10, -4 }, { -98733, 10, -4 } }, y { { -26033, 10, -4 }, { -14008, 10, -4 }, { -12939, 10, -4 }, { 2649, 10, -4 }, { 9256, 10, -4 }, { 29037, 10, -4 }, { 1498, 10, -4 }, { 886, 10, -4 }, { -13518, 10, -4 }, { 14562, 10, -4 }, { 17374, 10, -4 }, { 3146, 10, -4 }, { 2377, 10, -3 }, { 8749, 10, -4 }, { 1513, 10, -3 }, { 5456, 10, -4 }, { 18266, 10, -4 }, { 12514, 10, -4 }, { 32585, 10, -4 }, { -3643, 10, -4 }, { -2377, 10, -4 }, { -5567, 10, -4 }, { -18189, 10, -4 }, { 477, 10, -4 }, { -803, 10, -3 }, { -24768, 10, -4 }, { -6101, 10, -4 }, { -18725, 10, -4 }, { -57, 10, -2 }, { -23322, 10, -4 }, { -12437, 10, -4 }, { 20053, 10, -4 }, { -2797, 10, -4 }, { -3775, 10, -4 }, { 32394, 10, -4 }, { 18687, 10, -4 }, { 14295, 10, -4 }, { 21767, 10, -4 }, { 17421, 10, -4 }, { 13932, 10, -4 }, { -454, 10, -4 }, { 12799, 10, -4 }, { 22748, 10, -4 }, { 14245, 10, -4 }, { 17785, 10, -4 }, { 1797, 10, -4 }, { 35534, 10, -4 }, { 36827, 10, -4 }, { 3767, 10, -3 }, { 35103, 10, -4 }, { 10069, 10, -4 }, { 1028, 10, -3 }, { -5739, 10, -4 }, { -18357, 10, -4 }, { -34608, 10, -4 }, { -1402, 10, -4 }, { -23847, 10, -4 }, { -20593, 10, -4 }, { -24149, 10, -4 }, { -33127, 10, -4 }, { -22135, 10, -4 }, { -4908, 10, -4 }, { -9593, 10, -4 } }, z { { 9391, 10, -4 }, { -17992, 10, -4 }, { -1976, 10, -4 }, { -9598, 10, -4 }, { 2211, 10, -4 }, { -7534, 10, -4 }, { -3843, 10, -4 }, { 10249, 10, -4 }, { -1367, 10, -4 }, { 3469, 10, -4 }, { 8434, 10, -4 }, { 4321, 10, -4 }, { -8388, 10, -4 }, { 4413, 10, -4 }, { 1308, 10, -4 }, { -11552, 10, -4 }, { -7372, 10, -4 }, { 23039, 10, -4 }, { 8533, 10, -4 }, { -11362, 10, -4 }, { 3826, 10, -4 }, { -2249, 10, -4 }, { 3667, 10, -4 }, { -6742, 10, -4 }, { 10922, 10, -4 }, { 5089, 10, -4 }, { -532, 10, -3 }, { 596, 10, -4 }, { -974, 10, -4 }, { 8946, 10, -4 }, { -12145, 10, -4 }, { 12891, 10, -4 }, { 13392, 10, -4 }, { -4105, 10, -4 }, { -9015, 10, -4 }, { -18078, 10, -4 }, { 13802, 10, -4 }, { -7391, 10, -4 }, { 8111, 10, -4 }, { -18134, 10, -4 }, { -16095, 10, -4 }, { -16891, 10, -4 }, { -6642, 10, -4 }, { 28661, 10, -4 }, { 28309, 10, -4 }, { 23538, 10, -4 }, { 13705, 10, -4 }, { -1548, 10, -4 }, { 13896, 10, -4 }, { -15536, 10, -4 }, { 14474, 10, -4 }, { -11435, 10, -4 }, { 20223, 10, -4 }, { 10892, 10, -4 }, { 9678, 10, -4 }, { -8832, 10, -4 }, { 1699, 10, -4 }, { 13452, 10, -4 }, { 16907, 10, -4 }, { 4181, 10, -4 }, { -17127, 10, -4 }, { -19463, 10, -4 }, { -7869, 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 "042AE06A00000001" }, { 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 { 1006753, 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 { 5582, 10, -2 } }, { 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 12175620685607889279", "11115154 58 16225765190570683789", "11135609 99 17775002448905642999", "11297750 10 18410846668684762533", "11578080 2 11243697771933353406", "11796584 16 18046062662694329456", "11828532 37 18042134309238033947", "12522641 33 18191308381048308396", "12633257 1 17561082527040232636", "13533116 47 17632303414911095553", "13631057 29 18262802861522358296", "13673619 4 18413390929763527312", "13782708 43 18342174445177933301", "14216079 64 18410292519371472951", "15183329 4 15213013861042531557", "15198563 99 16805882888192993869", "15510800 12 18271258152684086055", "15706992 2 14117511083127451626", "17134984 74 17894629245436141442", "17980427 23 11887372704275079296", "2026 5 18336546001974430546", "21033650 10 16443342010668763493", "21049683 271 18411985780464681204", "21304304 249 18412827992594657927", "21344244 78 16774080674080117144", "22956985 138 17413326672131323326", "23522609 53 18122943929849901008", "23559900 14 18114465655447734576", "23569943 247 18263082133086557611", "23576562 1 16009602433533079839", "25222932 49 18410856513055045630", "3004659 81 17530682134634265593", "3633792 109 16588026805237420663", "4112364 45 13901896847833995650", "439807 62 18333452023429118754", "4461854 278 17561366192688447518", "465052 167 18272371932994195270", "504579 68 15864069875909991719", "5718773 13 18409166584603946475", "58260988 393 15051461461974572314", "59682541 35 17489583468304611906", "59755656 215 17968093110044430259", "6081469 158 18333447647479631455", "6086070 43 18341041922780310561", "9962374 69 17917421077565131071" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59732, 10, -2 }, { 2391, 10, -2 }, { 301, 10, -2 }, { 133, 10, -2 }, { 3465, 10, -2 }, { 72, 10, -2 }, { -18, 10, -2 }, { -222, 10, -1 }, { 224, 10, -2 }, { -144, 10, -2 }, { -5, 10, -1 }, { 0, 10, 0 }, { 13, 10, -2 }, { 62, 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 { 1235985, 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 { 3415, 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, 137, 181, 189, 190, 106, 83, 9, 179, 72, 102, 59, 159, 16, 32, 199, 105, 171, 167, 197, 203, 77, 18, 145, 98, 177, 191, 46, 169, 180, 89, 212, 208, 71, 90, 55, 66, 173, 140, 209, 99, 130, 84, 100, 76, 111, 136, 165, 30, 149, 194, 163, 120, 124, 211, 176, 82, 135, 164, 195, 192, 128, 75, 148, 185, 78, 152, 47, 31, 132, 127, 96, 95, 101, 86, 45, 33, 125, 107, 200, 147, 214, 19, 48, 36, 134, 118, 25, 53, 60, 142, 50, 143, 206, 182, 58, 40, 207, 141, 184, 175, 51, 113, 205, 202, 23, 133, 187, 201, 52, 67, 172, 166, 139, 12, 27, 103, 63, 174, 150, 41, 121, 20, 104, 94, 2, 39, 198, 178, 112, 92, 188, 168, 21, 138, 183, 57, 109, 160, 158, 85, 129, 73, 5, 119, 154, 186, 110, 87, 44, 7, 97, 35, 65, 170, 54, 13, 8, 193, 62, 43, 115, 116, 56, 146, 22, 162, 114, 204, 151, 11, 28, 42, 117, 81, 79, 74, 123, 108, 196, 161, 15, 153, 155, 3, 131, 122, 144, 88, 213, 4, 68, 49, 61, 157, 29, 80, 14, 37, 26, 93, 70, 38, 126, 156, 64, 34, 91, 24, 10, 17, 210, 6, 69 } } } } }, 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 { "34", "1 -0.18", "10 0.27", "11 0.27", "13 0.27", "14 0.06", "15 0.3", "16 0.33", "17 0.27", "2 -0.57", "20 0.57", "21 0.57", "22 0.12", "23 0.18", "24 -0.15", "25 0.36", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.57", "3 -0.57", "30 0.3", "31 0.3", "4 -0.57", "5 -0.81", "50 0.36", "51 0.37", "52 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.9", "7 -0.48", "8 -0.73", "9 -0.66" } }, { 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 { 92, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "1 8 donor", "3 11 18 19 hydrophobe", "6 22 23 24 26 27 28 rings", "6 5 7 11 15 16 20 rings", "6 6 10 12 13 14 17 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }