@MOLECULE 102602 83 89 1 SMALL USER_CHARGES @ATOM 1 S1 -3.5232 -0.2381 12.7767 S 1 noname 0.0445 2 O1 -3.8239 -1.1691 14.0300 O.2 1 noname -0.1921 3 O2 -3.0730 -1.1368 11.5447 O.2 1 noname -0.1921 4 C1 -2.2059 0.9171 13.1896 C.3 1 noname 0.0704 5 C2 -5.0095 0.6782 12.3395 C.3 1 noname 0.0462 6 C3 -0.9753 0.1278 13.7436 C.3 1 noname -0.0207 7 C4 -1.9980 1.9153 12.0050 C.3 1 noname -0.0207 8 C5 0.3867 0.4851 13.0745 C.3 1 noname 0.0046 9 C6 -0.5302 2.4104 11.7955 C.3 1 noname 0.0046 10 N1 0.4432 1.9021 12.7474 N.3 1 noname -0.1299 11 C7 1.3393 2.7606 13.3672 C.2 1 noname -0.0103 12 C8 2.2397 3.6445 12.6770 C.2 1 noname -0.0315 13 C9 1.3826 2.8064 14.8019 C.2 1 noname -0.0489 14 C10 3.1172 4.5161 13.3626 C.2 1 noname -0.0785 15 C11 2.4640 3.8513 11.3177 C.2 1 noname -0.0340 16 C12 2.2627 3.6537 15.5137 C.2 1 noname -0.0494 17 N2 3.8359 5.2630 12.4776 N.3 1 noname -0.0599 18 C13 3.1244 4.5037 14.7899 C.2 1 noname -0.0600 19 C14 3.4393 4.8451 11.2435 C.2 1 noname -0.1172 20 C15 4.7928 6.2672 12.7040 C.2 1 noname 0.0455 21 N3 5.3242 6.9614 11.6403 N.2 1 noname -0.2407 22 C16 5.2733 6.6013 14.0079 C.2 1 noname -0.0304 23 C17 6.2946 7.9111 11.7809 C.2 1 noname 0.0819 24 C18 6.2477 7.6076 14.1578 C.2 1 noname 0.0076 25 N4 6.7283 8.2209 13.0373 N.2 1 noname -0.2705 26 N5 6.9089 8.3610 10.6683 N.3 1 noname -0.0674 27 C19 8.2009 7.8691 10.3016 C.3 1 noname 0.0143 28 C20 8.1983 6.2971 10.1707 C.3 1 noname -0.0366 29 C21 8.7049 8.6533 9.0520 C.3 1 noname -0.0366 30 C22 8.6654 5.6828 8.8319 C.3 1 noname -0.0406 31 C23 8.2469 8.0616 7.6881 C.3 1 noname -0.0406 32 C24 8.1945 6.4914 7.5936 C.3 1 noname 0.0330 33 C25 8.9787 5.8677 6.4157 C.2 1 noname 0.0460 34 O3 8.9078 4.6459 6.1614 O.2 1 noname -0.2937 35 N6 9.8146 6.7743 5.6038 N.3 1 noname -0.0628 36 C26 11.2347 6.5515 5.9750 C.3 1 noname 0.0641 37 C27 9.4308 6.5443 4.1766 C.3 1 noname 0.0225 38 C28 12.0798 7.2905 4.9977 C.2 1 noname 0.0236 39 C29 10.3967 7.2162 3.1470 C.3 1 noname 0.0327 40 N7 13.2739 7.8597 5.1994 N.2 1 noname -0.1477 41 N8 11.6902 7.5174 3.7332 N.3 1 noname 0.0329 42 N9 13.6515 8.4221 4.0835 N.2 1 noname -0.1273 43 C30 12.6864 8.2181 3.1504 C.2 1 noname 0.0597 44 C31 12.7199 8.6749 1.7642 C.3 1 noname 0.4492 45 F1 12.8142 10.0424 1.7358 F 1 noname -0.1633 46 F2 13.8052 8.1287 1.1291 F 1 noname -0.1633 47 F3 11.5717 8.2827 1.1259 F 1 noname -0.1633 48 H1 -2.2996 1.6465 13.9942 H 1 noname 0.0500 49 H2 -5.5220 0.9941 13.2481 H 1 noname 0.0426 50 H3 -4.7363 1.5552 11.7528 H 1 noname 0.0426 51 H4 -5.6703 0.0400 11.7528 H 1 noname 0.0426 52 H5 -0.8769 0.4296 14.7864 H 1 noname 0.0295 53 H6 -1.1587 -0.9172 13.4936 H 1 noname 0.0295 54 H7 -2.2475 1.3544 11.1043 H 1 noname 0.0295 55 H8 -2.5703 2.8044 12.2695 H 1 noname 0.0295 56 H9 1.1711 0.3298 13.8152 H 1 noname 0.0435 57 H10 0.4316 -0.0328 12.1164 H 1 noname 0.0435 58 H11 -0.1951 2.0124 10.8377 H 1 noname 0.0435 59 H12 -0.5310 3.4866 11.9683 H 1 noname 0.0435 60 H13 0.7147 2.1667 15.3789 H 1 noname 0.0639 61 H14 1.9779 3.3419 10.4857 H 1 noname 0.0643 62 H15 2.2767 3.6516 16.6036 H 1 noname 0.0623 63 H16 3.8024 5.1574 15.3388 H 1 noname 0.0642 64 H17 3.8482 5.2522 10.3187 H 1 noname 0.0796 65 H18 4.8952 6.0866 14.8912 H 1 noname 0.0675 66 H19 6.6272 7.9095 15.1340 H 1 noname 0.0841 67 H20 6.4127 9.0507 10.1222 H 1 noname 0.1315 68 H21 8.8542 8.1134 11.1392 H 1 noname 0.0469 69 H22 8.9261 5.9449 10.9016 H 1 noname 0.0283 70 H23 7.1526 6.0016 10.2568 H 1 noname 0.0283 71 H24 8.2421 9.6382 9.1152 H 1 noname 0.0283 72 H25 9.7908 8.5597 9.0630 H 1 noname 0.0283 73 H26 9.7536 5.7458 8.8377 H 1 noname 0.0275 74 H27 8.1761 4.7113 8.7620 H 1 noname 0.0275 75 H28 7.2168 8.3962 7.5654 H 1 noname 0.0275 76 H29 9.0095 8.3721 6.9739 H 1 noname 0.0275 77 H30 7.1180 6.3779 7.4659 H 1 noname 0.0397 78 H31 11.3881 7.0156 6.9492 H 1 noname 0.0517 79 H32 11.4388 5.4895 5.8390 H 1 noname 0.0517 80 H33 9.5183 5.4676 4.0312 H 1 noname 0.0452 81 H34 8.4631 7.0328 4.0626 H 1 noname 0.0452 82 H35 10.6068 6.4848 2.3666 H 1 noname 0.0487 83 H36 9.9755 8.1868 2.8851 H 1 noname 0.0487 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 2 17 14 17 1 18 14 18 2 19 15 19 2 20 16 18 1 21 17 20 1 22 17 19 1 23 20 21 2 24 20 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 23 26 1 29 24 25 1 30 27 26 1 31 27 28 1 32 27 29 1 33 28 30 1 34 29 31 1 35 32 30 1 36 31 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 35 36 1 41 35 37 1 42 36 38 1 43 37 39 1 44 38 40 2 45 38 41 1 46 39 41 1 47 40 42 1 48 41 43 1 49 42 43 2 50 43 44 1 51 44 45 1 52 44 46 1 53 44 47 1 54 4 48 1 55 5 49 1 56 5 50 1 57 5 51 1 58 6 52 1 59 6 53 1 60 7 54 1 61 7 55 1 62 8 56 1 63 8 57 1 64 9 58 1 65 9 59 1 66 13 60 1 67 15 61 1 68 16 62 1 69 18 63 1 70 19 64 1 71 22 65 1 72 24 66 1 73 26 67 1 74 27 68 1 75 28 69 1 76 28 70 1 77 29 71 1 78 29 72 1 79 30 73 1 80 30 74 1 81 31 75 1 82 31 76 1 83 32 77 1 84 36 78 1 85 36 79 1 86 37 80 1 87 37 81 1 88 39 82 1 89 39 83 1 @SUBSTRUCTURE 1 noname 1