PC-Compounds ::= { { id { id cid 69608223 }, 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, 64, 65, 66, 67, 68 }, element { cl, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 24, 24, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 33, 34, 34, 35, 36, 36, 37, 37, 38, 39, 39, 40 }, aid2 { 32, 38, 17, 23, 23, 28, 31, 25, 26, 55, 23, 57, 58, 25, 35, 27, 35, 11, 12, 13, 14, 15, 16, 41, 42, 43, 44, 45, 46, 47, 48, 49, 17, 18, 19, 21, 50, 51, 20, 52, 20, 53, 54, 22, 24, 25, 27, 29, 30, 56, 32, 33, 32, 59, 33, 60, 34, 61, 62, 63, 36, 37, 64, 38, 65, 39, 66, 40, 40, 67, 68 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, triple, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { -50486, 10, -4 }, { -84334, 10, -4 }, { 75366, 10, -4 }, { 9072, 10, -3 }, { -5866, 10, -3 }, { -704, 10, -3 }, { 93761, 10, -4 }, { -8864, 10, -4 }, { 10366, 10, -4 }, { 5111, 10, -3 }, { 47292, 10, -4 }, { 39631, 10, -4 }, { 5361, 10, -3 }, { 63881, 10, -4 }, { 55226, 10, -4 }, { 36001, 10, -4 }, { 67377, 10, -4 }, { 51872, 10, -4 }, { 32644, 10, -4 }, { 4058, 10, -3 }, { 27689, 10, -4 }, { 20714, 10, -4 }, { 86926, 10, -4 }, { 12408, 10, -4 }, { -1024, 10, -4 }, { -20094, 10, -4 }, { 17616, 10, -4 }, { -46028, 10, -4 }, { -27983, 10, -4 }, { -25172, 10, -4 }, { -59936, 10, -4 }, { -4095, 10, -3 }, { -3814, 10, -3 }, { -72361, 10, -4 }, { -2614, 10, -4 }, { -72577, 10, -4 }, { -83695, 10, -4 }, { -84125, 10, -4 }, { -95245, 10, -4 }, { -95459, 10, -4 }, { 36623, 10, -4 }, { 30655, 10, -4 }, { 42874, 10, -4 }, { 4485, 10, -3 }, { 60691, 10, -4 }, { 58103, 10, -4 }, { 73387, 10, -4 }, { 63251, 10, -4 }, { 64572, 10, -4 }, { 74446, 10, -4 }, { 64822, 10, -4 }, { 57667, 10, -4 }, { 23872, 10, -4 }, { 37945, 10, -4 }, { -1262, 10, -4 }, { 28062, 10, -4 }, { 90203, 10, -4 }, { 102576, 10, -4 }, { -24059, 10, -4 }, { -19139, 10, -4 }, { -51269, 10, -4 }, { -60429, 10, -4 }, { -41977, 10, -4 }, { -8675, 10, -4 }, { -63804, 10, -4 }, { -83676, 10, -4 }, { -104072, 10, -4 }, { -10445, 10, -3 } }, y { { -13883, 10, -4 }, { 25487, 10, -4 }, { 27843, 10, -4 }, { 27415, 10, -4 }, { 512, 10, -4 }, { -20006, 10, -4 }, { 40857, 10, -4 }, { -41979, 10, -4 }, { -53082, 10, -4 }, { -5211, 10, -4 }, { 4124, 10, -4 }, { -5632, 10, -4 }, { -1946, 10, -3 }, { -889, 10, -4 }, { 1526, 10, -3 }, { 1518, 10, -4 }, { 18285, 10, -4 }, { 23794, 10, -4 }, { 1005, 10, -3 }, { 21188, 10, -4 }, { -9846, 10, -4 }, { -19382, 10, -4 }, { 31635, 10, -4 }, { -30734, 10, -4 }, { -31278, 10, -4 }, { -1486, 10, -3 }, { -4204, 10, -3 }, { -461, 10, -3 }, { -16661, 10, -4 }, { -7933, 10, -4 }, { 14616, 10, -4 }, { -11536, 10, -4 }, { -2808, 10, -4 }, { 19275, 10, -4 }, { -52379, 10, -4 }, { 20235, 10, -4 }, { 22642, 10, -4 }, { 24565, 10, -4 }, { 26972, 10, -4 }, { 27934, 10, -4 }, { 4516, 10, -4 }, { -1096, 10, -3 }, { -10707, 10, -4 }, { -24966, 10, -4 }, { -19257, 10, -4 }, { -25748, 10, -4 }, { -3726, 10, -4 }, { 8134, 10, -4 }, { -805, 10, -3 }, { 10186, 10, -4 }, { 23046, 10, -4 }, { 32653, 10, -4 }, { 8168, 10, -4 }, { 27846, 10, -4 }, { -15907, 10, -4 }, { -42697, 10, -4 }, { 44046, 10, -4 }, { 44766, 10, -4 }, { -21925, 10, -4 }, { -6481, 10, -4 }, { 19944, 10, -4 }, { 16913, 10, -4 }, { 248, 10, -3 }, { -61107, 10, -4 }, { 17651, 10, -4 }, { 21924, 10, -4 }, { 29591, 10, -4 }, { 31303, 10, -4 } }, z { { -16409, 10, -4 }, { -30449, 10, -4 }, { 1673, 10, -4 }, { -15476, 10, -4 }, { 8676, 10, -4 }, { 9885, 10, -4 }, { 2929, 10, -4 }, { 1286, 10, -4 }, { -8076, 10, -4 }, { -11375, 10, -4 }, { 232, 10, -4 }, { -21692, 10, -4 }, { -5978, 10, -4 }, { -18931, 10, -4 }, { 2979, 10, -4 }, { 7997, 10, -4 }, { -517, 10, -3 }, { 13491, 10, -4 }, { 1851, 10, -3 }, { 21257, 10, -4 }, { 5403, 10, -4 }, { 3227, 10, -4 }, { -4604, 10, -4 }, { 631, 10, -4 }, { 3748, 10, -4 }, { 9506, 10, -4 }, { -5326, 10, -4 }, { 8765, 10, -4 }, { -1855, 10, -4 }, { 20497, 10, -4 }, { 10345, 10, -4 }, { -2226, 10, -4 }, { 20127, 10, -4 }, { 3339, 10, -4 }, { -4556, 10, -4 }, { -10574, 10, -4 }, { 10741, 10, -4 }, { -17087, 10, -4 }, { 4227, 10, -4 }, { -9688, 10, -4 }, { -24581, 10, -4 }, { -18667, 10, -4 }, { -30869, 10, -4 }, { -2689, 10, -4 }, { 24, 10, -2 }, { -13775, 10, -4 }, { -14309, 10, -4 }, { -25022, 10, -4 }, { -27364, 10, -4 }, { -4376, 10, -4 }, { -14637, 10, -4 }, { 15913, 10, -4 }, { 24656, 10, -4 }, { 29423, 10, -4 }, { 17175, 10, -4 }, { -8213, 10, -4 }, { 11879, 10, -4 }, { -221, 10, -4 }, { -10526, 10, -4 }, { 29423, 10, -4 }, { 6197, 10, -4 }, { 21056, 10, -4 }, { 28809, 10, -4 }, { -6649, 10, -4 }, { -16441, 10, -4 }, { 21584, 10, -4 }, { 9987, 10, -4 }, { -14762, 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 "0426231F00000001" }, { 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 { 1756125, 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 { 55957, 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 { "10533779 1 18408879650692810180", "11297010 23 18130229237781116478", "11421887 103 18261664948007810541", "11607047 141 17749382617551688776", "11621639 179 18335428933416446158", "117089 54 9439413431867016564", "12124843 1 17917715720647625902", "12522641 68 18131071584179302726", "13560911 23 16661223562763790627", "13782708 43 11527937947051070779", "14359421 15 12823301174125195917", "15082195 135 18128815236279671675", "15198563 99 17696744837606442615", "15350500 55 18187364341631819481", "16728433 281 18338231682200531998", "17899979 129 18342176622652687811", "19303781 99 9655296990793372368", "21033648 29 18040155123524772530", "23516275 100 18114739327092043605", "23528521 120 18261101935227414853", "25242607 90 7925629977414525048", "3534868 343 17343220719653683563", "354706 132 18269557306853219302", "3918712 181 18409730659839208808", "4516262 110 18411980218460024685", "5372103 7 18410294705124919337" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 78025, 10, -2 }, { 3144, 10, -2 }, { 617, 10, -2 }, { 197, 10, -2 }, { 2733, 10, -2 }, { 584, 10, -2 }, { -44, 10, -2 }, { -5333, 10, -2 }, { -1171, 10, -2 }, { -439, 10, -2 }, { -108, 10, -2 }, { 136, 10, -2 }, { -95, 10, -2 }, { 254, 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 { 1684246, 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 { 4276, 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, 95, 90, 82, 105, 59, 76, 86, 66, 106, 78, 40, 61, 20, 13, 46, 44, 12, 83, 71, 17, 31, 98, 34, 93, 97, 48, 94, 104, 28, 29, 80, 74, 8, 11, 39, 53, 54, 38, 99, 87, 63, 19, 96, 92, 41, 27, 75, 50, 2, 5, 58, 10, 37, 49, 30, 3, 101, 56, 102, 62, 42, 9, 26, 85, 79, 45, 84, 36, 103, 25, 21, 57, 81, 67, 15, 100, 65, 7, 23, 88, 89, 33, 22, 18, 72, 77, 68, 69, 24, 16, 35, 52, 14, 91, 55, 64, 60, 51, 4, 70, 6, 73, 47, 32, 43 } } } } }, 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 { "52", "1 -0.18", "10 0.14", "11 -0.14", "15 -0.14", "16 0.07", "17 0.42", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.07", "22 -0.07", "23 0.78", "24 0.07", "25 0.41", "26 0.1", "27 0.16", "28 0.08", "29 -0.15", "3 -0.43", "30 -0.15", "31 0.42", "32 0.18", "33 -0.15", "34 -0.14", "35 0.47", "36 -0.15", "37 -0.15", "38 0.19", "39 -0.15", "4 -0.57", "40 -0.15", "5 -0.36", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "56 0.15", "57 0.37", "58 0.37", "59 0.15", "6 -0.6", "60 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.8", "8 -0.62", "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 { 9, 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 { "11", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 6 8 25 cation", "3 8 9 35 cation", "4 10 12 13 14 hydrophobe", "6 11 15 16 18 19 20 rings", "6 26 28 29 30 32 33 rings", "6 34 36 37 38 39 40 rings", "6 8 9 24 25 27 35 rings" } } }, count { heavy-atom 40, 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 6 } } }