@MOLECULE 50328609 84 91 1 SMALL USER_CHARGES @ATOM 1 F1 3.2945 -5.1410 2.9133 F 1 noname -0.1661 2 C1 2.4734 -4.5551 3.8417 C.3 1 noname 0.4164 3 F2 3.2345 -3.9223 4.7904 F 1 noname -0.1661 4 F3 1.7023 -5.5170 4.4416 F 1 noname -0.1661 5 C2 1.6095 -3.5807 3.1815 C.2 1 noname 0.0050 6 C3 0.3313 -3.9963 2.6642 C.2 1 noname -0.0146 7 C4 2.0358 -2.2400 3.0565 C.2 1 noname 0.0064 8 C5 -0.4392 -3.0724 1.8587 C.2 1 noname -0.0369 9 C6 -0.1575 -5.4029 2.9999 C.3 1 noname -0.0131 10 C7 1.2003 -1.3067 2.3403 C.2 1 noname -0.0072 11 C8 -0.0045 -1.7311 1.6760 C.2 1 noname -0.0253 12 C9 0.3076 -5.9472 4.4235 C.3 1 noname -0.0329 13 C10 -1.6639 -5.6984 2.6129 C.3 1 noname -0.0329 14 N1 1.5838 0.0288 2.3024 N.3 1 noname -0.1137 15 C11 -0.7032 -6.7991 5.2210 C.3 1 noname 0.0064 16 C12 -2.5870 -6.2492 3.7230 C.3 1 noname 0.0064 17 C13 0.9878 1.0824 3.0552 C.2 1 noname 0.0144 18 C14 2.6608 0.2635 1.4607 C.2 1 noname 0.1015 19 N2 -2.0309 -6.1358 5.0948 N.3 1 noname -0.0655 20 C15 -0.1638 1.0334 3.9193 C.2 1 noname 0.0165 21 C16 1.6250 2.3850 2.9186 C.2 1 noname 0.0113 22 O1 3.1055 -0.6870 0.7815 O.2 1 noname -0.2762 23 C17 3.2760 1.5237 1.3364 C.2 1 noname 0.0510 24 C18 -3.0388 -6.9637 5.7285 C.2 1 noname 0.0491 25 C19 -0.5908 2.2741 4.5480 C.2 1 noname 0.0401 26 C20 -0.9822 -0.1101 4.2192 C.2 1 noname -0.0116 27 C21 1.1683 3.5417 3.5735 C.2 1 noname 0.0094 28 C22 2.7420 2.5834 2.0921 C.2 1 noname 0.0024 29 O2 -3.6359 -7.8460 5.0747 O.2 1 noname -0.2904 30 C23 -3.3651 -6.7415 7.2222 C.3 1 noname 0.0728 31 N3 0.0790 3.4323 4.3549 N.2 1 noname -0.2436 32 C24 -1.7098 2.4270 5.3935 C.2 1 noname -0.0082 33 C25 -2.1524 -0.0219 5.0401 C.2 1 noname -0.0331 34 N4 -4.1759 -7.8485 7.7452 N.3 1 noname -0.2903 35 C26 -2.4589 1.2594 5.6126 C.2 1 noname -0.0284 36 C27 -3.0403 -1.1655 5.2983 C.2 1 noname -0.0129 37 C28 -4.8686 -7.4440 9.0053 C.3 1 noname 0.0224 38 C29 -3.4523 -9.1657 7.6785 C.3 1 noname 0.0224 39 C30 -2.6337 -2.5249 5.1671 C.2 1 noname 0.0035 40 C31 -4.3968 -0.9599 5.7272 C.2 1 noname -0.0214 41 C32 -4.9621 -8.6060 10.0585 C.3 1 noname 0.0595 42 C33 -2.8512 -9.5701 9.0480 C.3 1 noname 0.0595 43 N5 -3.4906 -3.5587 5.4378 N.2 1 noname -0.2447 44 C34 -5.2688 -2.0102 6.0350 C.2 1 noname 0.0063 45 O3 -3.8229 -9.5237 10.1266 O.3 1 noname -0.3786 46 C35 -4.7721 -3.3461 5.8591 C.2 1 noname 0.0246 47 C36 -6.5787 -1.7390 6.5316 C.2 1 noname -0.0398 48 C37 -5.6248 -4.4625 6.1550 C.2 1 noname -0.0164 49 C38 -7.3937 -2.8648 6.8485 C.2 1 noname -0.0589 50 C39 -6.9248 -4.1993 6.6567 C.2 1 noname -0.0523 51 H1 2.9831 -1.9341 3.5005 H 1 noname 0.0645 52 H2 -1.3647 -3.3930 1.3805 H 1 noname 0.0626 53 H3 0.4123 -5.9871 2.2773 H 1 noname 0.0353 54 H4 -0.5769 -1.0498 1.0465 H 1 noname 0.0639 55 H5 1.1366 -6.6261 4.2238 H 1 noname 0.0286 56 H6 0.4640 -5.0628 5.0412 H 1 noname 0.0286 57 H7 -2.0945 -4.7312 2.3534 H 1 noname 0.0286 58 H8 -1.6243 -6.4944 1.8694 H 1 noname 0.0286 59 H9 -0.7884 -7.7668 4.7266 H 1 noname 0.0435 60 H10 -0.4264 -6.7477 6.2740 H 1 noname 0.0435 61 H11 -3.4762 -5.6187 3.7272 H 1 noname 0.0435 62 H12 -2.6796 -7.3206 3.5451 H 1 noname 0.0435 63 H13 4.1333 1.6732 0.6800 H 1 noname 0.0675 64 H14 -0.7048 -1.0809 3.8086 H 1 noname 0.0636 65 H15 1.6536 4.5128 3.4764 H 1 noname 0.0846 66 H16 3.1997 3.5711 2.0366 H 1 noname 0.0631 67 H17 -2.4244 -6.7817 7.7713 H 1 noname 0.0527 68 H18 -3.9982 -5.8567 7.2898 H 1 noname 0.0527 69 H19 -1.9773 3.3817 5.8465 H 1 noname 0.0645 70 H20 -3.3277 1.3530 6.2642 H 1 noname 0.0629 71 H21 -4.2350 -6.6713 9.4407 H 1 noname 0.0454 72 H22 -5.8886 -7.2064 8.7035 H 1 noname 0.0454 73 H23 -4.2134 -9.9080 7.4379 H 1 noname 0.0454 74 H24 -2.6129 -9.0067 7.0016 H 1 noname 0.0454 75 H25 -1.6249 -2.7848 4.8464 H 1 noname 0.0846 76 H26 -4.7875 0.0530 5.8247 H 1 noname 0.0636 77 H27 -4.9755 -8.1356 11.0417 H 1 noname 0.0579 78 H28 -5.7902 -9.2430 9.7477 H 1 noname 0.0579 79 H29 -2.5629 -10.6189 8.9772 H 1 noname 0.0579 80 H30 -2.1079 -8.8170 9.3096 H 1 noname 0.0579 81 H31 -6.9400 -0.7190 6.6628 H 1 noname 0.0629 82 H32 -5.2920 -5.4891 6.0018 H 1 noname 0.0645 83 H33 -8.3957 -2.7020 7.2454 H 1 noname 0.0622 84 H34 -7.5761 -5.0389 6.8997 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 2 11 9 12 1 12 9 13 1 13 10 14 1 14 10 11 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 16 19 1 21 17 20 1 22 17 21 2 23 18 22 2 24 18 23 1 25 19 24 1 26 20 25 1 27 20 26 2 28 21 27 1 29 21 28 1 30 23 28 2 31 24 29 2 32 24 30 1 33 25 31 1 34 25 32 2 35 26 33 1 36 27 31 2 37 30 34 1 38 32 35 1 39 33 36 1 40 33 35 2 41 34 37 1 42 34 38 1 43 36 39 1 44 36 40 2 45 37 41 1 46 38 42 1 47 39 43 2 48 40 44 1 49 41 45 1 50 42 45 1 51 43 46 1 52 44 47 2 53 44 46 1 54 46 48 2 55 47 49 1 56 48 50 1 57 49 50 2 58 7 51 1 59 8 52 1 60 9 53 1 61 11 54 1 62 12 55 1 63 12 56 1 64 13 57 1 65 13 58 1 66 15 59 1 67 15 60 1 68 16 61 1 69 16 62 1 70 23 63 1 71 26 64 1 72 27 65 1 73 28 66 1 74 30 67 1 75 30 68 1 76 32 69 1 77 35 70 1 78 37 71 1 79 37 72 1 80 38 73 1 81 38 74 1 82 39 75 1 83 40 76 1 84 41 77 1 85 41 78 1 86 42 79 1 87 42 80 1 88 47 81 1 89 48 82 1 90 49 83 1 91 50 84 1 @SUBSTRUCTURE 1 noname 1