PC-Compounds ::= { { id { id cid 46367596 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 29, 30, 30, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 12, 19, 31, 8, 11, 12, 13, 16, 19, 20, 21, 24, 31, 52, 9, 36, 37, 10, 38, 39, 11, 14, 15, 13, 40, 41, 17, 42, 18, 43, 21, 23, 18, 44, 45, 20, 22, 25, 24, 27, 26, 46, 30, 28, 47, 28, 48, 32, 49, 50, 31, 34, 35, 51, 33, 53, 33, 54, 55, 56, 57, 58, 59, 60, 61 }, order { double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 25045, 10, -4 }, { -6343, 10, -4 }, { -67707, 10, -4 }, { 40417, 10, -4 }, { 4926, 10, -4 }, { -17695, 10, -4 }, { -44486, 10, -4 }, { 43627, 10, -4 }, { 58775, 10, -4 }, { 63196, 10, -4 }, { 52428, 10, -4 }, { 27742, 10, -4 }, { 16601, 10, -4 }, { 76166, 10, -4 }, { 54452, 10, -4 }, { 4223, 10, -4 }, { 78285, 10, -4 }, { 67501, 10, -4 }, { -558, 10, -3 }, { -17124, 10, -4 }, { -7212, 10, -4 }, { -28222, 10, -4 }, { 14458, 10, -4 }, { -41351, 10, -4 }, { -8285, 10, -4 }, { 13285, 10, -4 }, { -25322, 10, -4 }, { 1905, 10, -4 }, { -56227, 10, -4 }, { -51579, 10, -4 }, { -5704, 10, -3 }, { -35553, 10, -4 }, { -48682, 10, -4 }, { -66784, 10, -4 }, { -57841, 10, -4 }, { 38306, 10, -4 }, { 4025, 10, -3 }, { 61145, 10, -4 }, { 63322, 10, -4 }, { 18344, 10, -4 }, { 15, 10, -1 }, { 84502, 10, -4 }, { 4636, 10, -3 }, { 88351, 10, -4 }, { 69311, 10, -4 }, { 23477, 10, -4 }, { -17135, 10, -4 }, { 21255, 10, -4 }, { -15155, 10, -4 }, { 961, 10, -4 }, { -46379, 10, -4 }, { -36649, 10, -4 }, { -61988, 10, -4 }, { -33298, 10, -4 }, { -56637, 10, -4 }, { -76928, 10, -4 }, { -65701, 10, -4 }, { -65819, 10, -4 }, { -57072, 10, -4 }, { -50084, 10, -4 }, { -67542, 10, -4 } }, y { { 12164, 10, -4 }, { 18196, 10, -4 }, { 24, 10, -4 }, { 1484, 10, -4 }, { -421, 10, -4 }, { -4133, 10, -4 }, { -73, 10, -3 }, { -6372, 10, -4 }, { -8686, 10, -4 }, { -1645, 10, -4 }, { 4064, 10, -4 }, { 5621, 10, -4 }, { 1463, 10, -4 }, { -527, 10, -4 }, { 11052, 10, -4 }, { -11745, 10, -4 }, { 6484, 10, -4 }, { 12232, 10, -4 }, { 8692, 10, -4 }, { 6308, 10, -4 }, { -13384, 10, -4 }, { 16096, 10, -4 }, { -21335, 10, -4 }, { 12392, 10, -4 }, { -24539, 10, -4 }, { -324, 10, -2 }, { 29258, 10, -4 }, { -34015, 10, -4 }, { -20955, 10, -4 }, { 2185, 10, -3 }, { -6048, 10, -4 }, { 38717, 10, -4 }, { 35013, 10, -4 }, { -24823, 10, -4 }, { -29351, 10, -4 }, { -15936, 10, -4 }, { -846, 10, -4 }, { -19362, 10, -4 }, { -4269, 10, -4 }, { -7688, 10, -4 }, { 9596, 10, -4 }, { -4983, 10, -4 }, { 15615, 10, -4 }, { 7505, 10, -4 }, { 17666, 10, -4 }, { -2071, 10, -3 }, { -25873, 10, -4 }, { -39768, 10, -4 }, { 32289, 10, -4 }, { -42615, 10, -4 }, { -23029, 10, -4 }, { -7203, 10, -4 }, { 1985, 10, -3 }, { 48962, 10, -4 }, { 42389, 10, -4 }, { -2342, 10, -3 }, { -35316, 10, -4 }, { -18662, 10, -4 }, { -40037, 10, -4 }, { -26873, 10, -4 }, { -2753, 10, -3 } }, z { { 5307, 10, -4 }, { -13924, 10, -4 }, { -6167, 10, -4 }, { -8633, 10, -4 }, { -5548, 10, -4 }, { 10915, 10, -4 }, { -2648, 10, -4 }, { -20735, 10, -4 }, { -20924, 10, -4 }, { -8517, 10, -4 }, { -1703, 10, -4 }, { -4768, 10, -4 }, { -14083, 10, -4 }, { -3734, 10, -4 }, { 1011, 10, -3 }, { 302, 10, -3 }, { 8133, 10, -4 }, { 15, 10, -1 }, { -6227, 10, -4 }, { 3283, 10, -4 }, { 10917, 10, -4 }, { 3915, 10, -4 }, { 3716, 10, -4 }, { 1003, 10, -4 }, { 19345, 10, -4 }, { 12148, 10, -4 }, { 7508, 10, -4 }, { 19959, 10, -4 }, { -9396, 10, -4 }, { 1685, 10, -4 }, { -5957, 10, -4 }, { 8188, 10, -4 }, { 5277, 10, -4 }, { -19731, 10, -4 }, { 3263, 10, -4 }, { -20412, 10, -4 }, { -29575, 10, -4 }, { -2049, 10, -3 }, { -29844, 10, -4 }, { -19754, 10, -4 }, { -21236, 10, -4 }, { -9057, 10, -4 }, { 15677, 10, -4 }, { 12093, 10, -4 }, { 24237, 10, -4 }, { -2252, 10, -4 }, { 25528, 10, -4 }, { 12567, 10, -4 }, { 9873, 10, -4 }, { 2652, 10, -3 }, { -13768, 10, -4 }, { -2911, 10, -4 }, { -389, 10, -4 }, { 11001, 10, -4 }, { 5817, 10, -4 }, { -15836, 10, -4 }, { -22665, 10, -4 }, { -28737, 10, -4 }, { 1004, 10, -4 }, { 1059, 10, -3 }, { 8017, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C3836C00000001" }, { 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 { 1218222, 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 { 55938, 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 { "10930396 42 18044069450125192240", "11007060 377 18337964471132334992", "11135926 11 18113893863042932687", "11991303 11 16805610329532160723", "12422481 6 16950846878371768622", "13540713 5 18118674436289075539", "13631057 29 18412258459320982677", "13726171 33 17988368049248472425", "13782708 43 17988372494202026542", "14068700 675 18336264656431619429", "14294032 229 17967811600971771228", "14739800 52 18125434216312092608", "14747282 305 17678166102306413362", "14931854 50 18261380192656546415", "15183329 4 17603870018178115678", "15328829 1 17240751930649199138", "15461852 350 18273221911137881748", "18608769 82 18202561791440609953", "20511986 3 18189611640952794133", "20554085 129 18335137536490320616", "21814621 53 17202766986548544548", "23569917 315 18040723562557772890", "24771293 8 18408606972478801324", "3383291 50 18261678176448176546", "44880568 143 18201729427174810100", "5385378 56 18043256734568425378", "563151 97 18041277669599661989", "6058803 2 17975402522276700275", "6371009 1 18114183055400491916", "6691757 9 18040442109487460202", "77296 10 17988932128335115958", "9981440 41 18187656768758921643" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68275, 10, -2 }, { 1984, 10, -2 }, { 39, 10, -1 }, { 173, 10, -2 }, { 1516, 10, -2 }, { 22, 10, -2 }, { -24, 10, -2 }, { 152, 10, -2 }, { -47, 10, -1 }, { -758, 10, -2 }, { 182, 10, -2 }, { 11, 10, -1 }, { -108, 10, -2 }, { -89, 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 { 1502865, 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 { 3656, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 96, 10, 46, 40, 102, 135, 60, 122, 44, 104, 124, 90, 123, 27, 129, 24, 81, 117, 12, 120, 54, 99, 36, 113, 35, 32, 105, 87, 111, 134, 130, 25, 82, 132, 103, 97, 34, 58, 101, 29, 92, 119, 125, 118, 39, 48, 21, 80, 89, 76, 131, 106, 72, 136, 78, 16, 17, 57, 133, 115, 3, 85, 53, 38, 71, 55, 116, 84, 95, 14, 8, 73, 67, 74, 56, 26, 22, 83, 98, 110, 61, 66, 42, 47, 15, 45, 126, 63, 79, 2, 52, 109, 114, 69, 43, 65, 127, 77, 33, 49, 11, 108, 100, 64, 128, 19, 121, 31, 51, 18, 28, 9, 68, 107, 13, 4, 7, 93, 86, 91, 6, 59, 30, 23, 94, 70, 41, 112, 88, 50, 5, 37, 62, 75, 20 } } } } }, 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 { "46", "1 -0.57", "10 -0.14", "11 0.12", "12 0.57", "13 0.36", "14 -0.15", "15 -0.15", "16 0.12", "17 -0.15", "18 -0.15", "19 0.63", "2 -0.57", "20 0.36", "21 0.18", "22 0.09", "23 -0.15", "24 0.12", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.06", "3 -0.57", "30 -0.15", "31 0.57", "32 -0.15", "33 -0.15", "4 -0.48", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "6 -0.63", "7 -0.55", "8 0.3", "9 0.14" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 acceptor", "1 7 donor", "3 29 34 35 hydrophobe", "5 4 8 9 10 11 rings", "6 10 11 14 15 17 18 rings", "6 16 21 23 25 26 28 rings", "6 22 24 27 30 32 33 rings", "6 5 6 16 19 20 21 rings" } } }, count { heavy-atom 35, 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 5 } } }