@MOLECULE 50328605 87 94 1 SMALL USER_CHARGES @ATOM 1 F1 9.4716 -5.3622 5.4236 F 1 noname -0.1660 2 C1 8.2837 -5.0895 6.0513 C.3 1 noname 0.4176 3 F2 8.4723 -4.0924 6.9732 F 1 noname -0.1660 4 F3 7.8319 -6.2182 6.6849 F 1 noname -0.1660 5 C2 7.2988 -4.6588 5.0633 C.2 1 noname -0.0104 6 C3 6.0812 -5.4159 4.8984 C.2 1 noname 0.0054 7 C4 7.5545 -3.5039 4.2817 C.2 1 noname 0.0024 8 N1 5.7695 -6.4625 5.8115 N.3 1 noname -0.1253 9 C5 5.1905 -5.0662 3.8106 C.2 1 noname -0.0477 10 C6 6.5868 -3.1181 3.2854 C.2 1 noname -0.0396 11 C7 6.5113 -6.6948 7.0713 C.3 1 noname 0.0164 12 C8 4.6570 -7.3890 5.5820 C.3 1 noname 0.0164 13 C9 5.4440 -3.9347 2.9838 C.2 1 noname -0.0281 14 N2 6.7429 -1.9008 2.6347 N.3 1 noname -0.1193 15 C10 5.6201 -6.8469 8.3381 C.3 1 noname 0.0190 16 C11 3.6146 -7.3530 6.7236 C.3 1 noname 0.0190 17 C12 5.9883 -0.7288 2.9098 C.2 1 noname 0.0144 18 C13 7.7525 -1.9109 1.6732 C.2 1 noname 0.1011 19 N3 4.1933 -6.6888 7.9281 N.3 1 noname -0.0637 20 C14 4.8708 -0.5571 3.8147 C.2 1 noname 0.0163 21 C15 6.3864 0.4605 2.1641 C.2 1 noname 0.0111 22 O1 8.3462 -2.9857 1.4387 O.2 1 noname -0.2762 23 C16 8.1299 -0.7631 0.9574 C.2 1 noname 0.0509 24 C17 3.2658 -6.4508 9.0227 C.2 1 noname 0.0498 25 C18 4.2485 0.7520 3.8762 C.2 1 noname 0.0401 26 C19 4.2571 -1.5544 4.6603 C.2 1 noname -0.0116 27 C20 5.7608 1.7022 2.2980 C.2 1 noname 0.0094 28 C21 7.4385 0.4317 1.2226 C.2 1 noname 0.0024 29 O2 3.2119 -5.3041 9.5174 O.2 1 noname -0.2902 30 C22 2.3369 -7.5542 9.6084 C.3 1 noname 0.0728 31 N4 4.7185 1.7930 3.1451 N.2 1 noname -0.2438 32 C23 3.1179 1.1010 4.6530 C.2 1 noname -0.0082 33 C24 3.0907 -1.2613 5.4416 C.2 1 noname -0.0331 34 N5 1.8295 -7.1504 10.9263 N.3 1 noname -0.2923 35 C25 2.5585 0.0681 5.4247 C.2 1 noname -0.0284 36 C26 2.4146 -2.2322 6.2658 C.2 1 noname -0.0129 37 C27 0.5829 -7.8913 11.2850 C.3 1 noname 0.0116 38 C28 2.9393 -7.0323 11.9294 C.3 1 noname 0.0116 39 C29 3.0875 -2.8262 7.3692 C.2 1 noname 0.0035 40 C30 1.0379 -2.5586 6.0625 C.2 1 noname -0.0214 41 C31 0.4714 -8.2478 12.8089 C.3 1 noname 0.0108 42 C32 3.0539 -8.2720 12.8482 C.3 1 noname 0.0108 43 N6 2.4023 -3.6307 8.2424 N.2 1 noname -0.2447 44 C33 0.3354 -3.4110 6.9557 C.2 1 noname 0.0063 45 N7 1.7557 -8.6200 13.4893 N.3 1 noname -0.3037 46 C34 1.0803 -3.9159 8.0918 C.2 1 noname 0.0246 47 C35 -1.0279 -3.7439 6.7535 C.2 1 noname -0.0398 48 C36 1.7395 -10.0452 13.8148 C.3 1 noname -0.0132 49 C37 0.4264 -4.7313 9.0626 C.2 1 noname -0.0164 50 C38 -1.6521 -4.5908 7.7246 C.2 1 noname -0.0589 51 C39 -0.9436 -5.0707 8.8584 C.2 1 noname -0.0523 52 H1 8.4672 -2.9301 4.4420 H 1 noname 0.0646 53 H2 4.3061 -5.6705 3.6089 H 1 noname 0.0640 54 H3 7.0092 -7.6533 6.9246 H 1 noname 0.0448 55 H4 7.1020 -5.7899 7.2135 H 1 noname 0.0448 56 H5 4.1614 -7.0219 4.6832 H 1 noname 0.0448 57 H6 5.1069 -8.3818 5.5894 H 1 noname 0.0448 58 H7 4.7850 -3.7014 2.1476 H 1 noname 0.0640 59 H8 5.7245 -7.8710 8.6963 H 1 noname 0.0449 60 H9 5.8425 -6.0118 9.0024 H 1 noname 0.0449 61 H10 2.7952 -6.7146 6.3931 H 1 noname 0.0449 62 H11 3.4183 -8.3849 7.0148 H 1 noname 0.0449 63 H12 8.9325 -0.7984 0.2208 H 1 noname 0.0675 64 H13 4.6857 -2.5554 4.7102 H 1 noname 0.0636 65 H14 6.0813 2.5878 1.7493 H 1 noname 0.0846 66 H15 7.7201 1.3426 0.6944 H 1 noname 0.0631 67 H16 1.4592 -7.6212 8.9656 H 1 noname 0.0527 68 H17 2.9487 -8.4379 9.7894 H 1 noname 0.0527 69 H18 2.7015 2.1084 4.6568 H 1 noname 0.0645 70 H19 1.6835 0.3058 6.0297 H 1 noname 0.0629 71 H20 -0.2283 -7.1974 11.0645 H 1 noname 0.0444 72 H21 0.6538 -8.8359 10.7457 H 1 noname 0.0444 73 H22 3.8576 -6.9925 11.3436 H 1 noname 0.0444 74 H23 2.6645 -6.1941 12.5697 H 1 noname 0.0444 75 H24 4.1498 -2.6616 7.5493 H 1 noname 0.0846 76 H25 0.5094 -2.1463 5.2029 H 1 noname 0.0636 77 H26 0.1497 -7.3366 13.3133 H 1 noname 0.0443 78 H27 -0.1397 -9.1484 12.8683 H 1 noname 0.0443 79 H28 3.2982 -9.1194 12.2076 H 1 noname 0.0443 80 H29 3.7188 -7.9985 13.6674 H 1 noname 0.0443 81 H30 -1.5726 -3.3650 5.8887 H 1 noname 0.0629 82 H31 1.7380 -10.1706 14.8976 H 1 noname 0.0394 83 H32 0.8442 -10.5037 13.3948 H 1 noname 0.0394 84 H33 2.6241 -10.5239 13.3948 H 1 noname 0.0394 85 H34 0.9624 -5.0875 9.9423 H 1 noname 0.0645 86 H35 -2.6958 -4.8783 7.5973 H 1 noname 0.0622 87 H36 -1.4568 -5.7065 9.5799 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 1 11 8 12 1 12 9 13 2 13 10 14 1 14 10 13 1 15 11 15 1 16 12 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 45 48 1 55 46 49 2 56 47 50 1 57 49 51 1 58 50 51 2 59 7 52 1 60 9 53 1 61 11 54 1 62 11 55 1 63 12 56 1 64 12 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 48 83 1 91 48 84 1 92 49 85 1 93 50 86 1 94 51 87 1 @SUBSTRUCTURE 1 noname 1