@MOLECULE 86287563 67 70 1 SMALL USER_CHARGES @ATOM 1 O1 5.3221 -3.7836 0.8432 O.3 1 noname -0.3408 2 O2 3.7559 -1.9596 4.2330 O.3 1 noname -0.2015 3 O3 3.8261 -0.7552 1.5574 O.3 1 noname -0.2016 4 O4 4.4467 -4.7578 4.3394 O.3 1 noname -0.1997 5 O5 6.9731 -4.8825 2.0451 O.3 1 noname -0.2436 6 O6 7.9839 -2.5270 -0.0875 O.3 1 noname -0.2060 7 O7 2.5835 -0.7220 5.7008 O.2 1 noname -0.2548 8 O8 2.9023 0.9912 0.5025 O.2 1 noname -0.2548 9 O9 3.8175 -5.5827 6.3293 O.2 1 noname -0.2546 10 O10 7.7845 -2.6066 4.0586 O.2 1 noname -0.2892 11 O11 9.9053 -3.1533 -0.9983 O.2 1 noname -0.2552 12 O12 9.1385 -5.6004 7.5396 O.2 1 noname -0.2940 13 O13 9.8876 -1.1152 3.7239 O.3 1 noname -0.2775 14 C1 4.0940 -2.6479 3.0113 C.3 1 noname 0.1284 15 C2 4.8300 -1.6543 2.0555 C.3 1 noname 0.1253 16 C3 4.9894 -3.8694 3.3295 C.3 1 noname 0.1478 17 C4 5.6046 -2.3616 0.8795 C.3 1 noname 0.1142 18 C5 5.5552 -4.5756 2.0310 C.3 1 noname 0.1932 19 C6 7.1136 -1.9947 0.9146 C.3 1 noname 0.0854 20 C7 7.4041 -5.6192 3.1228 C.2 1 noname 0.0509 21 C8 2.6065 -1.3019 4.5923 C.2 1 noname 0.1408 22 C9 3.9398 0.4959 0.9967 C.2 1 noname 0.1407 23 C10 4.4843 -4.7134 5.7283 C.2 1 noname 0.1414 24 C11 8.1066 -5.0092 4.2066 C.2 1 noname 0.0502 25 C12 7.1829 -7.0163 3.1286 C.2 1 noname 0.0007 26 C13 8.4742 -5.8055 5.3340 C.2 1 noname 0.0302 27 C14 8.4878 -3.6096 4.2622 C.2 1 noname 0.0970 28 C15 1.3874 -1.2403 3.7726 C.3 1 noname 0.0220 29 C16 5.1657 1.3133 0.9861 C.3 1 noname 0.0220 30 C17 9.3333 -2.4508 -0.1409 C.2 1 noname 0.1390 31 C18 5.2238 -3.7569 6.5643 C.3 1 noname 0.0220 32 C19 9.6528 -3.2428 4.9500 C.2 1 noname 0.0448 33 C20 7.4938 -7.7905 4.2642 C.2 1 noname -0.0220 34 C21 8.0917 -7.1672 5.3854 C.2 1 noname -0.0179 35 C22 9.2600 -5.2009 6.3632 C.2 1 noname 0.0815 36 C23 10.0654 -4.0563 6.0349 C.2 1 noname 0.0288 37 C24 10.2051 -1.6730 0.7547 C.3 1 noname 0.0220 38 C25 10.3653 -2.0465 4.6211 C.2 1 noname 0.0473 39 C26 11.2411 -3.7138 6.7144 C.2 1 noname -0.0211 40 C27 11.5899 -1.7843 5.2552 C.2 1 noname -0.0044 41 C28 12.0059 -2.6101 6.3079 C.2 1 noname -0.0232 42 H1 3.2131 -3.0860 2.5529 H 1 noname 0.0668 43 H2 5.4950 -1.0512 2.6866 H 1 noname 0.0667 44 H3 5.8233 -3.4628 3.8530 H 1 noname 0.0693 45 H4 5.2210 -1.9569 -0.0621 H 1 noname 0.0657 46 H5 4.9999 -5.4986 1.8601 H 1 noname 0.0956 47 H6 7.5028 -2.3420 1.8231 H 1 noname 0.0601 48 H7 7.2269 -0.9107 0.9333 H 1 noname 0.0601 49 H8 6.7785 -7.4945 2.3121 H 1 noname 0.0650 50 H9 1.0139 -2.2497 3.6004 H 1 noname 0.0336 51 H10 0.6287 -0.6559 4.2932 H 1 noname 0.0336 52 H11 1.6159 -0.7694 2.8164 H 1 noname 0.0336 53 H12 5.4784 1.5126 2.0111 H 1 noname 0.0336 54 H13 4.9691 2.2564 0.4763 H 1 noname 0.0336 55 H14 5.9564 0.7755 0.4631 H 1 noname 0.0336 56 H15 4.5240 -3.2090 7.1953 H 1 noname 0.0336 57 H16 5.9337 -4.2958 7.1918 H 1 noname 0.0336 58 H17 5.7621 -3.0565 5.9257 H 1 noname 0.0336 59 H18 8.2866 -7.7477 6.2066 H 1 noname 0.0630 60 H19 7.3040 -8.8004 4.2792 H 1 noname 0.0623 61 H20 10.8939 -2.3458 1.2656 H 1 noname 0.0336 62 H21 9.5952 -1.1496 1.4910 H 1 noname 0.0336 63 H22 10.7716 -0.9478 0.1706 H 1 noname 0.0336 64 H23 11.5140 -4.2498 7.5383 H 1 noname 0.0630 65 H24 12.1597 -1.0066 4.9268 H 1 noname 0.0650 66 H25 12.8885 -2.4195 6.7567 H 1 noname 0.0623 67 H26 10.5284 -0.3778 3.6463 H 1 noname 0.2182 @BOND 1 1 17 1 2 1 18 1 3 14 2 1 4 2 21 1 5 15 3 1 6 3 22 1 7 16 4 1 8 4 23 1 9 18 5 1 10 5 20 1 11 6 19 1 12 6 30 1 13 7 21 2 14 8 22 2 15 9 23 2 16 10 27 2 17 11 30 2 18 12 35 2 19 13 38 1 20 13 67 1 21 14 15 1 22 14 16 1 23 14 42 1 24 15 17 1 25 15 43 1 26 16 18 1 27 16 44 1 28 17 19 1 29 17 45 1 30 18 46 1 31 19 47 1 32 19 48 1 33 20 24 1 34 20 25 2 35 21 28 1 36 22 29 1 37 23 31 1 38 24 26 2 39 24 27 1 40 25 33 1 41 25 49 1 42 26 34 1 43 26 35 1 44 27 32 1 45 28 50 1 46 28 51 1 47 28 52 1 48 29 53 1 49 29 54 1 50 29 55 1 51 30 37 1 52 31 56 1 53 31 57 1 54 31 58 1 55 32 36 2 56 32 38 1 57 33 34 2 58 33 60 1 59 34 59 1 60 35 36 1 61 36 39 1 62 37 61 1 63 37 62 1 64 37 63 1 65 38 40 2 66 39 41 2 67 39 64 1 68 40 41 1 69 40 65 1 70 41 66 1 @SUBSTRUCTURE 1 noname 1