PC-Compounds ::= { { id { id cid 63148940 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 14, 16, 11, 37, 11, 8, 9, 12, 14, 17, 7, 8, 10, 11, 9, 22, 23, 24, 25, 26, 27, 13, 28, 29, 14, 30, 31, 15, 32, 33, 34, 35, 36, 17, 18, 19, 20, 38, 21, 39, 21, 40, 41 }, order { single, single, single, single, double, 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, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 10, below 11, parity any, 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 }, conformers { { x { { 21305, 10, -4 }, { -40485, 10, -4 }, { -17969, 10, -4 }, { -10393, 10, -4 }, { 1889, 10, -3 }, { -28215, 10, -4 }, { -33802, 10, -4 }, { -13906, 10, -4 }, { -22248, 10, -4 }, { -36538, 10, -4 }, { -27988, 10, -4 }, { 1501, 10, -4 }, { -30372, 10, -4 }, { 13624, 10, -4 }, { -38792, 10, -4 }, { 32849, 10, -4 }, { 29927, 10, -4 }, { 43707, 10, -4 }, { 38181, 10, -4 }, { 51717, 10, -4 }, { 49008, 10, -4 }, { -3698, 10, -3 }, { -42391, 10, -4 }, { -6952, 10, -4 }, { -13758, 10, -4 }, { -2318, 10, -3 }, { -22194, 10, -4 }, { -46837, 10, -4 }, { -37243, 10, -4 }, { 3456, 10, -4 }, { 99, 10, -4 }, { -20289, 10, -4 }, { -29517, 10, -4 }, { -39632, 10, -4 }, { -34224, 10, -4 }, { -48882, 10, -4 }, { -40551, 10, -4 }, { 45882, 10, -4 }, { 36155, 10, -4 }, { 60172, 10, -4 }, { 55347, 10, -4 } }, y { { 17026, 10, -4 }, { -149, 10, -4 }, { -3433, 10, -4 }, { 16165, 10, -4 }, { 1772, 10, -4 }, { 156, 10, -3 }, { 15631, 10, -4 }, { 1975, 10, -4 }, { 23399, 10, -4 }, { -9406, 10, -4 }, { -965, 10, -4 }, { 19597, 10, -4 }, { -2314, 10, -3 }, { 12074, 10, -4 }, { -34084, 10, -4 }, { 4361, 10, -4 }, { -2764, 10, -4 }, { 975, 10, -4 }, { -13659, 10, -4 }, { -985, 10, -3 }, { -17085, 10, -4 }, { 20693, 10, -4 }, { 15537, 10, -4 }, { -4453, 10, -4 }, { -1129, 10, -4 }, { 23185, 10, -4 }, { 33846, 10, -4 }, { -9309, 10, -4 }, { -7549, 10, -4 }, { 3037, 10, -3 }, { 17501, 10, -4 }, { -23691, 10, -4 }, { -2534, 10, -3 }, { -32609, 10, -4 }, { -43879, 10, -4 }, { -34251, 10, -4 }, { -1779, 10, -4 }, { 6579, 10, -4 }, { -19382, 10, -4 }, { -12639, 10, -4 }, { -25475, 10, -4 } }, z { { 7314, 10, -4 }, { 20101, 10, -4 }, { 21463, 10, -4 }, { -43, 10, -2 }, { -13342, 10, -4 }, { 38, 10, -4 }, { -2615, 10, -4 }, { -5464, 10, -4 }, { -8864, 10, -4 }, { -6569, 10, -4 }, { 14916, 10, -4 }, { -11952, 10, -4 }, { -4229, 10, -4 }, { -7144, 10, -4 }, { -10592, 10, -4 }, { 5403, 10, -4 }, { -6266, 10, -4 }, { 13636, 10, -4 }, { -9798, 10, -4 }, { 9913, 10, -4 }, { -1648, 10, -4 }, { 658, 10, -3 }, { -9421, 10, -4 }, { 32, 10, -4 }, { -16006, 10, -4 }, { -19799, 10, -4 }, { -5594, 10, -4 }, { -2777, 10, -4 }, { -17368, 10, -4 }, { -11153, 10, -4 }, { -22644, 10, -4 }, { -8472, 10, -4 }, { 6466, 10, -4 }, { -21407, 10, -4 }, { -8854, 10, -4 }, { -6347, 10, -4 }, { 29773, 10, -4 }, { 22677, 10, -4 }, { -18807, 10, -4 }, { 16147, 10, -4 }, { -4384, 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 "03C3938C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 430732, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45798, 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 { "10928967 22 18336274487232425666", "10968037 57 18412266155343578127", "11370993 144 17417256420533961774", "11552529 35 17560792294641432622", "11615756 256 9871476425779614510", "12346177 29 18113890529430646213", "12363563 72 18186804698839820860", "12422481 6 18057067837912877059", "12553582 1 18188504556622162750", "12596599 1 18130519581848935562", "12596602 18 16773503426502125058", "12633257 1 18131080328399452440", "12824470 246 17985834958962152503", "12892183 10 17131832079792497266", "13004483 165 18127403669618508279", "13103583 49 17917440782853966650", "13544653 18 18334857229765825988", "13583140 156 17489009544224355200", "14178342 30 17917164848321829127", "14386348 63 18269270180179296084", "14429115 67 18196369436616361839", "15342168 16 10879453706749604459", "15537594 2 18261403204352599282", "15880784 105 18342733031681881122", "16752209 62 17023448790294224205", "16994733 274 14188745009843773411", "19141452 34 18412545388473766005", "193927 3 17895485756034491416", "19433438 48 18413394249931171211", "19862831 5 15502376716574570072", "20281475 54 18411421734666144260", "20693207 138 15575571295777164817", "21673915 165 18341323479123730214", "221357 26 11386374728877230271", "23503958 8 18130789000994787027", "23559900 14 18339347643553765876", "23728640 28 18335984169212646029", "316301 35 18339634522359055022", "341906 21 11743541160360647454", "3797600 57 16555944327312871232", "5104073 3 18131626803301418874", "5281201 14 11458714859323634682", "559249 180 17750787740590782205", "56633871 153 18341059531892886055", "5924683 9 18271800250750158815", "602551 16 18408879616986497926", "7970288 3 17749963248831147379", "9709674 26 18114462369876744480" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41432, 10, -2 }, { 1057, 10, -2 }, { 273, 10, -2 }, { 158, 10, -2 }, { 693, 10, -2 }, { 135, 10, -2 }, { -74, 10, -2 }, { 627, 10, -2 }, { -205, 10, -2 }, { -263, 10, -2 }, { 112, 10, -2 }, { -55, 10, -2 }, { -5, 10, -2 }, { -14, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 872569, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2369, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 65, 28, 103, 40, 108, 83, 134, 115, 50, 111, 21, 84, 120, 102, 97, 147, 92, 144, 121, 145, 37, 129, 140, 94, 54, 149, 85, 150, 66, 56, 124, 57, 36, 138, 76, 146, 61, 15, 89, 125, 127, 101, 42, 126, 31, 114, 110, 53, 128, 48, 107, 130, 133, 148, 98, 16, 109, 153, 131, 20, 112, 32, 23, 106, 87, 73, 60, 151, 49, 9, 77, 135, 44, 51, 70, 139, 118, 69, 142, 86, 80, 38, 62, 39, 79, 123, 78, 14, 71, 91, 143, 52, 95, 12, 29, 26, 64, 2, 17, 81, 117, 46, 136, 137, 72, 74, 152, 104, 67, 55, 90, 68, 13, 119, 100, 30, 63, 41, 3, 99, 75, 8, 27, 141, 5, 33, 22, 7, 35, 24, 113, 10, 88, 47, 132, 59, 58, 96, 25, 122, 82, 34, 6, 93, 116, 43, 19, 11, 4, 45, 18, 105 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.08", "11 0.66", "12 0.45", "14 0.2", "16 0.04", "17 0.23", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "3 -0.57", "37 0.5", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "41 0.15", "5 -0.57", "6 0.06", "8 0.27", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 11 anion", "5 1 5 14 16 17 rings", "5 4 6 7 8 9 rings", "6 16 17 18 19 20 21 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }