PC-Compounds ::= { { id { id cid 70869217 }, 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 }, element { o, o, o, o, n, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 24, 25, 25, 27, 27, 28, 28, 29, 30 }, aid2 { 11, 15, 12, 40, 14, 42, 18, 46, 11, 19, 20, 22, 24, 44, 20, 23, 19, 30, 26, 30, 26, 51, 52, 12, 13, 14, 31, 16, 17, 32, 15, 33, 18, 34, 21, 22, 35, 36, 37, 38, 39, 23, 41, 24, 25, 43, 26, 27, 28, 45, 29, 47, 29, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 5, bottom 12, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 14, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 16, bottom 17, below 32, parity any, type tetrahedral }, tetrahedral { center 14, above 3, top 12, bottom 15, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 14, bottom 18, below 34, 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 }, conformers { { x { { -9618, 10, -4 }, { -27813, 10, -4 }, { -44579, 10, -4 }, { -9581, 10, -4 }, { -12368, 10, -4 }, { 29575, 10, -4 }, { -17193, 10, -4 }, { 6378, 10, -4 }, { 1128, 10, -3 }, { -1276, 10, -4 }, { -13324, 10, -4 }, { -27807, 10, -4 }, { -3188, 10, -4 }, { -33146, 10, -4 }, { -21194, 10, -4 }, { 10946, 10, -4 }, { -7296, 10, -4 }, { -21159, 10, -4 }, { -34, 10, -2 }, { -20439, 10, -4 }, { 2038, 10, -3 }, { 1689, 10, -3 }, { -656, 10, -3 }, { 31979, 10, -4 }, { 20164, 10, -4 }, { 1218, 10, -4 }, { 4342, 10, -3 }, { 31533, 10, -4 }, { 42972, 10, -4 }, { 13206, 10, -4 }, { -34061, 10, -4 }, { -2838, 10, -4 }, { -35536, 10, -4 }, { -20457, 10, -4 }, { -17017, 10, -4 }, { -25, 10, -4 }, { -7721, 10, -4 }, { -20731, 10, -4 }, { -3002, 10, -3 }, { -22621, 10, -4 }, { -28373, 10, -4 }, { -5141, 10, -3 }, { 13354, 10, -4 }, { 36215, 10, -4 }, { 1135, 10, -3 }, { -979, 10, -3 }, { 52327, 10, -4 }, { 31423, 10, -4 }, { 5169, 10, -3 }, { 2135, 10, -3 }, { -8776, 10, -4 }, { 4517, 10, -4 } }, y { { 12705, 10, -4 }, { 23038, 10, -4 }, { 20929, 10, -4 }, { 23432, 10, -4 }, { -9176, 10, -4 }, { -5906, 10, -4 }, { -30776, 10, -4 }, { -10954, 10, -4 }, { -34259, 10, -4 }, { -52454, 10, -4 }, { 602, 10, -3 }, { 10625, 10, -4 }, { 1061, 10, -3 }, { 12664, 10, -4 }, { 1905, 10, -3 }, { 6126, 10, -4 }, { 5938, 10, -4 }, { 1722, 10, -3 }, { -16029, 10, -4 }, { -18462, 10, -4 }, { 13153, 10, -4 }, { -5551, 10, -4 }, { -29402, 10, -4 }, { 5388, 10, -4 }, { 25411, 10, -4 }, { -38677, 10, -4 }, { 9285, 10, -4 }, { 29437, 10, -4 }, { 21483, 10, -4 }, { -2087, 10, -3 }, { 3878, 10, -4 }, { 2159, 10, -3 }, { 2989, 10, -4 }, { 29778, 10, -4 }, { 988, 10, -3 }, { 9463, 10, -4 }, { -4954, 10, -4 }, { 6602, 10, -4 }, { 21746, 10, -4 }, { 29581, 10, -4 }, { -15966, 10, -4 }, { 1679, 10, -3 }, { -13682, 10, -4 }, { -13379, 10, -4 }, { 31759, 10, -4 }, { 22086, 10, -4 }, { 3097, 10, -4 }, { 38883, 10, -4 }, { 24804, 10, -4 }, { -17686, 10, -4 }, { -55776, 10, -4 }, { -58995, 10, -4 } }, z { { 558, 10, -3 }, { -16632, 10, -4 }, { 497, 10, -3 }, { 31698, 10, -4 }, { -5136, 10, -4 }, { -13048, 10, -4 }, { -7803, 10, -4 }, { 10207, 10, -4 }, { 15545, 10, -4 }, { 6382, 10, -4 }, { -6794, 10, -4 }, { -9586, 10, -4 }, { -17363, 10, -4 }, { 4466, 10, -4 }, { 11289, 10, -4 }, { -13989, 10, -4 }, { -31384, 10, -4 }, { 26361, 10, -4 }, { 2553, 10, -4 }, { -11156, 10, -4 }, { -5982, 10, -4 }, { -18186, 10, -4 }, { 761, 10, -4 }, { -5552, 10, -4 }, { 962, 10, -4 }, { 7621, 10, -4 }, { 1504, 10, -4 }, { 8062, 10, -4 }, { 8315, 10, -4 }, { 16334, 10, -4 }, { -15431, 10, -4 }, { -17587, 10, -4 }, { 9047, 10, -4 }, { 9119, 10, -4 }, { -34458, 10, -4 }, { -38805, 10, -4 }, { -3233, 10, -3 }, { 29003, 10, -4 }, { 30914, 10, -4 }, { -1169, 10, -3 }, { -18045, 10, -4 }, { -574, 10, -4 }, { -24372, 10, -4 }, { -1453, 10, -3 }, { 868, 10, -4 }, { 41326, 10, -4 }, { 1709, 10, -4 }, { 13435, 10, -4 }, { 13895, 10, -4 }, { 22753, 10, -4 }, { 472, 10, -4 }, { 11466, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043960E100000001" }, { 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 { 827759, 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 { 102211, 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 { "10165383 225 18188791447790290140", "107951 10 17119105344291616809", "10863032 1 18202283632294469228", "1100329 8 18337946771530098170", "12156800 1 17838863222233689699", "12633257 1 18336251415121363568", "12788726 201 17757569811831493599", "13140716 1 18336827502688484310", "133893 2 17466538631935210029", "14081887 123 17759512658042448442", "14787075 74 18058446668221702181", "14955137 171 18048599209870789730", "16945 1 17902797701374183310", "17980427 23 16834857017103937425", "20600515 1 16893096442908936665", "21033648 29 18408601435781010780", "23558518 356 18267304429023679428", "23559900 14 18273495676753907652", "3380486 145 17189256526911353374", "3493558 16 14039570796358007926", "35225 105 17903113179670435816", "392239 28 18128839545772877033", "394222 165 17986960635562675849", "404807 78 17824818083130863391", "4340502 62 18412265039058341133", "469060 322 17750521856883283299", "5265222 85 17968671424077103606", "59755656 520 18411418423362546364", "81228 2 18048901863077379599", "9981440 41 17631158861850789664" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56402, 10, -2 }, { 569, 10, -2 }, { 488, 10, -2 }, { 237, 10, -2 }, { 601, 10, -2 }, { 506, 10, -2 }, { -12, 10, -2 }, { -358, 10, -2 }, { -47, 10, -2 }, { -401, 10, -2 }, { -257, 10, -2 }, { -65, 10, -2 }, { -12, 10, -1 }, { 2, 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 { 1261964, 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 { 2962, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 28, 52, 33, 54, 42, 44, 26, 24, 49, 14, 47, 23, 15, 3, 9, 45, 13, 31, 10, 40, 41, 34, 32, 21, 22, 35, 2, 39, 12, 36, 6, 4, 37, 17, 30, 19, 48, 16, 20, 25, 43, 7, 53, 50, 27, 38, 51, 18, 11, 29, 46, 5, 8 } } } } }, 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 -0.56", "10 -0.9", "11 0.54", "12 0.28", "13 0.18", "14 0.28", "15 0.28", "16 -0.18", "18 0.28", "19 0.11", "2 -0.68", "20 0.04", "22 -0.3", "23 0.23", "24 -0.15", "25 -0.15", "26 0.41", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.47", "4 -0.68", "40 0.4", "41 0.15", "42 0.4", "43 0.15", "44 0.27", "45 0.15", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 0.05", "50 0.15", "51 0.4", "52 0.4", "6 0.03", "7 -0.57", "8 -0.57", "9 -0.62" } }, { 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 { 5, 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 { "20", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 17 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 cation", "1 6 donor", "3 5 7 20 cation", "3 5 8 19 cation", "3 8 9 30 cation", "5 1 11 12 14 15 rings", "5 5 7 19 20 23 rings", "5 6 16 21 22 24 rings", "6 21 24 25 27 28 29 rings", "6 8 9 19 23 26 30 rings" } } }, count { heavy-atom 30, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }