@MOLECULE 56591871 77 80 1 SMALL USER_CHARGES @ATOM 1 O1 2.7815 3.5956 1.7891 O.2 1 noname -0.2936 2 O2 -1.5489 3.5567 2.6869 O.3 1 noname -0.3786 3 O3 1.4598 8.9416 0.7016 O.2 1 noname -0.2769 4 O4 5.4986 9.3577 -6.5279 O.3 1 noname -0.3845 5 N1 3.2115 7.5540 0.2461 N.3 1 noname -0.0491 6 N2 5.4763 6.3762 3.1451 N.3 1 noname -0.3143 7 N3 0.8507 4.7369 1.9138 N.3 1 noname -0.0656 8 N4 1.1456 7.5217 -2.6141 N.3 1 noname 0.0068 9 N5 -0.2266 8.4915 -1.2463 N.2 1 noname -0.1945 10 C1 3.7926 7.7085 1.6273 C.3 1 noname 0.0308 11 C2 2.8831 7.1234 2.7587 C.3 1 noname -0.0234 12 C3 3.0379 5.5743 3.0399 C.3 1 noname 0.0469 13 C4 5.2973 7.3049 2.0041 C.3 1 noname 0.0114 14 C5 4.5719 5.2073 3.1599 C.3 1 noname 0.0064 15 C6 2.2098 4.6496 2.1881 C.2 1 noname 0.0454 16 C7 4.0199 6.8712 -0.7377 C.3 1 noname 0.0089 17 C8 3.7473 5.3194 -0.9390 C.3 1 noname -0.0337 18 C9 1.9508 8.1441 -0.1411 C.2 1 noname 0.0497 19 C10 0.1763 3.8318 0.9725 C.3 1 noname 0.0294 20 C11 -0.0697 5.5731 2.6617 C.3 1 noname 0.0294 21 C12 1.0557 8.0223 -1.3239 C.2 1 noname 0.0110 22 C13 4.6378 4.6340 -2.0046 C.3 1 noname -0.0615 23 C14 2.2789 4.8974 -1.1970 C.3 1 noname -0.0615 24 C15 -0.6651 2.8566 1.7893 C.3 1 noname 0.0600 25 C16 -0.9006 4.5673 3.4976 C.3 1 noname 0.0600 26 C17 2.2403 7.2738 -3.5357 C.3 1 noname -0.0412 27 C18 -0.0991 7.4452 -3.1406 C.2 1 noname -0.0392 28 C19 -0.9292 8.2209 -2.3497 C.2 1 noname 0.0192 29 C20 2.6761 8.5653 -4.2088 C.3 1 noname -0.0348 30 C21 -0.5740 6.8264 -4.3172 C.2 1 noname -0.0306 31 C22 3.9530 8.3996 -5.0501 C.3 1 noname -0.0281 32 C23 -2.2356 8.5770 -2.8665 C.2 1 noname -0.0095 33 C24 -1.8881 7.1941 -4.7914 C.2 1 noname -0.0471 34 C25 -2.7817 8.1231 -4.1281 C.2 1 noname -0.0438 35 C26 4.3273 9.6728 -5.7929 C.3 1 noname 0.0464 36 C27 5.7512 10.5688 -7.2185 C.3 1 noname 0.0356 37 H1 3.7720 8.7848 1.7566 H 1 noname 0.0485 38 H2 1.8603 7.4054 2.5665 H 1 noname 0.0291 39 H3 3.1323 7.6499 3.6986 H 1 noname 0.0291 40 H4 2.6148 5.4241 4.0417 H 1 noname 0.0411 41 H5 5.9152 6.8193 1.2594 H 1 noname 0.0444 42 H6 5.8518 8.2141 2.2568 H 1 noname 0.0444 43 H7 4.7453 4.7151 4.1201 H 1 noname 0.0435 44 H8 4.9346 4.4985 2.3960 H 1 noname 0.0435 45 H9 6.3938 5.9565 2.9729 H 1 noname 0.1223 46 H10 3.9767 7.5588 -1.5735 H 1 noname 0.0438 47 H11 5.1037 6.9607 -0.5623 H 1 noname 0.0438 48 H12 4.0593 4.8173 -0.0080 H 1 noname 0.0310 49 H13 -0.6942 6.1744 1.9778 H 1 noname 0.0459 50 H14 0.3633 6.2610 3.3884 H 1 noname 0.0459 51 H15 -0.4542 4.4136 0.2709 H 1 noname 0.0459 52 H16 0.8424 3.2160 0.3687 H 1 noname 0.0459 53 H17 4.4994 3.5508 -1.9934 H 1 noname 0.0233 54 H18 4.3663 4.9857 -3.0009 H 1 noname 0.0233 55 H19 5.6964 4.8470 -1.8309 H 1 noname 0.0233 56 H20 2.1654 3.8323 -1.1402 H 1 noname 0.0233 57 H21 1.6497 5.3707 -0.4644 H 1 noname 0.0233 58 H22 1.9138 5.1546 -2.1798 H 1 noname 0.0233 59 H23 -1.6526 5.1207 4.0678 H 1 noname 0.0580 60 H24 -0.2237 4.0726 4.2020 H 1 noname 0.0580 61 H25 -1.2413 2.2441 1.0965 H 1 noname 0.0580 62 H26 0.0033 2.2069 2.3499 H 1 noname 0.0580 63 H27 1.9806 6.6153 -4.3668 H 1 noname 0.0473 64 H28 3.0658 6.7460 -3.1509 H 1 noname 0.0473 65 H29 1.8695 8.9353 -4.8418 H 1 noname 0.0283 66 H30 2.8953 9.3213 -3.4548 H 1 noname 0.0283 67 H31 -0.0478 6.1666 -4.8394 H 1 noname 0.0643 68 H32 3.8141 7.5890 -5.7655 H 1 noname 0.0290 69 H33 4.7807 8.0761 -4.4188 H 1 noname 0.0290 70 H34 -2.8086 9.2360 -2.3161 H 1 noname 0.0645 71 H35 -2.1773 6.7714 -5.6705 H 1 noname 0.0623 72 H36 -3.6759 8.4090 -4.5307 H 1 noname 0.0623 73 H37 3.5265 9.9399 -6.4824 H 1 noname 0.0566 74 H38 4.4958 10.5136 -5.1201 H 1 noname 0.0566 75 H39 6.6447 10.4573 -7.8328 H 1 noname 0.0529 76 H40 4.8998 10.8082 -7.8557 H 1 noname 0.0529 77 H41 5.9034 11.3728 -6.4984 H 1 noname 0.0529 @BOND 1 1 15 2 2 2 24 1 3 2 25 1 4 3 18 2 5 4 35 1 6 4 36 1 7 10 5 1 8 5 16 1 9 5 18 1 10 6 13 1 11 6 14 1 12 6 45 1 13 7 15 1 14 7 19 1 15 7 20 1 16 8 21 1 17 8 26 1 18 8 27 1 19 9 21 2 20 9 28 1 21 10 11 1 22 10 13 1 23 10 37 1 24 11 12 1 25 11 38 1 26 11 39 1 27 12 14 1 28 12 15 1 29 12 40 1 30 13 41 1 31 13 42 1 32 14 43 1 33 14 44 1 34 16 17 1 35 16 46 1 36 16 47 1 37 17 22 1 38 17 23 1 39 17 48 1 40 18 21 1 41 19 24 1 42 19 51 1 43 19 52 1 44 20 25 1 45 20 49 1 46 20 50 1 47 22 53 1 48 22 54 1 49 22 55 1 50 23 56 1 51 23 57 1 52 23 58 1 53 24 61 1 54 24 62 1 55 25 59 1 56 25 60 1 57 26 29 1 58 26 63 1 59 26 64 1 60 27 28 1 61 27 30 2 62 28 32 2 63 29 31 1 64 29 65 1 65 29 66 1 66 30 33 1 67 30 67 1 68 31 35 1 69 31 68 1 70 31 69 1 71 32 34 1 72 32 70 1 73 33 34 2 74 33 71 1 75 34 72 1 76 35 73 1 77 35 74 1 78 36 75 1 79 36 76 1 80 36 77 1 @SUBSTRUCTURE 1 noname 1