@MOLECULE 116035 76 80 1 SMALL USER_CHARGES @ATOM 1 F1 1.8844 -1.0069 2.9330 F 1 noname -0.1568 2 C1 0.7081 -0.5617 3.2655 C.2 1 noname 0.0675 3 C2 0.5008 0.1164 4.5036 C.2 1 noname 0.0465 4 C3 -0.4119 -0.7355 2.4063 C.2 1 noname 0.0321 5 C4 1.6507 0.3421 5.4001 C.2 1 noname 0.0318 6 C5 -0.7774 0.5846 4.9266 C.2 1 noname 0.0036 7 C6 -1.7117 -0.2524 2.7864 C.2 1 noname -0.0001 8 O1 1.9461 -0.5213 6.2544 O.2 1 noname -0.2914 9 N1 2.4688 1.5931 5.2992 N.3 1 noname -0.0650 10 C7 -1.8907 0.4115 4.0605 C.2 1 noname -0.0217 11 C8 -2.8372 -0.4091 1.8913 C.2 1 noname 0.0476 12 C9 3.0743 1.9507 6.6145 C.3 1 noname 0.0076 13 C10 1.9907 2.7948 4.5385 C.3 1 noname 0.0076 14 N2 -3.7868 0.5837 1.9742 N.2 1 noname -0.2222 15 C11 -3.0328 -1.4769 0.9432 C.2 1 noname 0.0406 16 C12 2.1096 2.7200 7.5602 C.3 1 noname -0.0241 17 C13 0.9495 3.6656 5.2959 C.3 1 noname -0.0241 18 C14 -4.9161 0.6305 1.2129 C.2 1 noname 0.0454 19 C15 -2.2613 -2.5284 0.7108 C.1 1 noname -0.0101 20 C16 -4.2031 -1.4047 0.1659 C.2 1 noname 0.0370 21 C17 1.1415 3.7505 6.8560 C.3 1 noname 0.0122 22 N3 -5.0895 -0.3833 0.3151 N.2 1 noname -0.2309 23 C18 -1.5811 -3.4959 0.4711 C.1 1 noname -0.0268 24 C19 -4.4720 -2.4467 -0.8207 C.3 1 noname 0.0467 25 N4 -0.2150 3.7757 7.5010 N.3 1 noname -0.2977 26 C20 -0.8213 -4.5583 0.2178 C.2 1 noname -0.0250 27 C21 -5.7943 -3.1388 -0.4842 C.3 1 noname -0.0597 28 C22 -0.2545 4.5378 8.8027 C.3 1 noname 0.0114 29 C23 -1.0775 2.5435 7.3589 C.3 1 noname 0.0114 30 C24 0.4369 -4.7095 0.8798 C.2 1 noname 0.0133 31 C25 -1.2362 -5.5685 -0.7107 C.2 1 noname -0.0239 32 C26 -1.2428 3.9679 9.8663 C.3 1 noname 0.0108 33 C27 -1.0481 1.6671 8.6350 C.3 1 noname 0.0108 34 N5 1.1854 -5.8331 0.5809 N.2 1 noname -0.2618 35 C28 -0.4473 -6.7197 -1.0037 C.2 1 noname -0.0301 36 N6 -1.3119 2.4669 9.8721 N.3 1 noname -0.3037 37 C29 0.7935 -6.8091 -0.3109 C.2 1 noname 0.0185 38 C30 -2.5765 2.0395 10.4683 C.3 1 noname -0.0132 39 N7 1.5948 -7.8606 -0.5295 N.3 1 noname -0.1129 40 C31 1.7986 -8.5557 0.6802 C.3 1 noname -0.0101 41 H1 -0.2734 -1.2418 1.4510 H 1 noname 0.0660 42 H2 -0.9013 1.0669 5.8962 H 1 noname 0.0631 43 H3 -2.8680 0.7827 4.3690 H 1 noname 0.0629 44 H4 3.2885 0.9966 7.0962 H 1 noname 0.0436 45 H5 3.8881 2.6350 6.3748 H 1 noname 0.0436 46 H6 2.8761 3.4174 4.4094 H 1 noname 0.0436 47 H7 1.4768 2.3905 3.6664 H 1 noname 0.0436 48 H8 1.4644 1.9551 7.9923 H 1 noname 0.0296 49 H9 2.7570 3.3147 8.2048 H 1 noname 0.0296 50 H10 1.1000 4.6793 4.9244 H 1 noname 0.0296 51 H11 -0.0069 3.1656 5.1430 H 1 noname 0.0296 52 H12 -5.6425 1.4366 1.3165 H 1 noname 0.1061 53 H13 1.6465 4.6989 7.0394 H 1 noname 0.0468 54 H14 -4.6028 -1.9318 -1.7725 H 1 noname 0.0329 55 H15 -3.6763 -3.1825 -0.7040 H 1 noname 0.0329 56 H16 -5.9081 -3.1983 0.5982 H 1 noname 0.0234 57 H17 -6.6212 -2.5670 -0.9055 H 1 noname 0.0234 58 H18 -5.7958 -4.1441 -0.9055 H 1 noname 0.0234 59 H19 0.7447 4.4269 9.2241 H 1 noname 0.0444 60 H20 -0.6278 5.5272 8.5384 H 1 noname 0.0444 61 H21 -2.0995 2.9072 7.2522 H 1 noname 0.0444 62 H22 -0.6232 1.9533 6.5630 H 1 noname 0.0444 63 H23 0.8176 -3.9830 1.5977 H 1 noname 0.0853 64 H24 -2.1949 -5.4562 -1.2170 H 1 noname 0.0637 65 H25 -0.8415 4.2397 10.8426 H 1 noname 0.0443 66 H26 -2.2396 4.2992 9.5753 H 1 noname 0.0443 67 H27 -1.8794 0.9664 8.5562 H 1 noname 0.0443 68 H28 -0.0291 1.2943 8.7387 H 1 noname 0.0443 69 H29 -0.7719 -7.4823 -1.7117 H 1 noname 0.0656 70 H30 -2.4938 2.0675 11.5548 H 1 noname 0.0394 71 H31 -3.3743 2.7094 10.1473 H 1 noname 0.0394 72 H32 -2.8044 1.0231 10.1473 H 1 noname 0.0394 73 H33 1.9746 -8.0872 -1.4376 H 1 noname 0.1292 74 H34 1.7669 -9.6289 0.4923 H 1 noname 0.0396 75 H35 2.7708 -8.2877 1.0938 H 1 noname 0.0396 76 H36 1.0156 -8.2877 1.3896 H 1 noname 0.0396 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 26 31 1 34 28 32 1 35 29 33 1 36 30 34 1 37 31 35 2 38 32 36 1 39 33 36 1 40 34 37 2 41 35 37 1 42 36 38 1 43 37 39 1 44 39 40 1 45 4 41 1 46 6 42 1 47 10 43 1 48 12 44 1 49 12 45 1 50 13 46 1 51 13 47 1 52 16 48 1 53 16 49 1 54 17 50 1 55 17 51 1 56 18 52 1 57 21 53 1 58 24 54 1 59 24 55 1 60 27 56 1 61 27 57 1 62 27 58 1 63 28 59 1 64 28 60 1 65 29 61 1 66 29 62 1 67 30 63 1 68 31 64 1 69 32 65 1 70 32 66 1 71 33 67 1 72 33 68 1 73 35 69 1 74 38 70 1 75 38 71 1 76 38 72 1 77 39 73 1 78 40 74 1 79 40 75 1 80 40 76 1 @SUBSTRUCTURE 1 noname 1