@MOLECULE 116115 71 75 1 SMALL USER_CHARGES @ATOM 1 F1 3.0051 -0.9476 2.9470 F 1 noname -0.1568 2 C1 1.7320 -0.7146 3.0787 C.2 1 noname 0.0676 3 C2 1.1983 -0.1517 4.2778 C.2 1 noname 0.0465 4 C3 0.8127 -1.0093 2.0351 C.2 1 noname 0.0321 5 C4 2.1040 0.2922 5.3381 C.2 1 noname 0.0324 6 C5 -0.1859 0.1015 4.5089 C.2 1 noname 0.0037 7 C6 -0.5915 -0.7531 2.1988 C.2 1 noname -0.0001 8 O1 2.3185 -0.4019 6.3554 O.2 1 noname -0.2913 9 N1 2.7574 1.6185 5.1384 N.3 1 noname -0.0633 10 C7 -1.0798 -0.1995 3.4497 C.2 1 noname -0.0216 11 C8 -1.5389 -1.0461 1.1415 C.2 1 noname 0.0476 12 C9 3.4079 2.0121 6.4166 C.3 1 noname 0.0190 13 C10 2.0217 2.7048 4.3822 C.3 1 noname 0.0190 14 N2 -2.6665 -0.2585 1.1476 N.2 1 noname -0.2222 15 C11 -1.4233 -2.0723 0.1343 C.2 1 noname 0.0406 16 C12 2.4117 2.7229 7.3685 C.3 1 noname 0.0119 17 C13 1.3956 3.8359 5.2404 C.3 1 noname 0.0119 18 C14 -3.7116 -0.3965 0.2835 C.2 1 noname 0.0454 19 C15 -0.4352 -2.9312 -0.0624 C.1 1 noname -0.0101 20 C16 -2.5138 -2.1997 -0.7447 C.2 1 noname 0.0370 21 N3 1.2902 3.4921 6.6924 N.3 1 noname -0.2977 22 N4 -3.6016 -1.3858 -0.6493 N.2 1 noname -0.2309 23 C17 0.4447 -3.7295 -0.2725 C.1 1 noname -0.0267 24 C18 -2.4790 -3.2267 -1.7819 C.3 1 noname 0.0467 25 C19 0.8141 4.7250 7.3929 C.3 1 noname 0.0097 26 C20 1.4238 -4.6034 -0.4894 C.2 1 noname -0.0248 27 C21 -3.6552 -4.1861 -1.5893 C.3 1 noname -0.0597 28 C22 0.4108 4.5657 8.8679 C.3 1 noname -0.0375 29 C23 1.8680 5.7767 7.8054 C.3 1 noname -0.0375 30 C24 2.6454 -4.5042 0.2465 C.2 1 noname 0.0133 31 C25 1.2843 -5.6572 -1.4531 C.2 1 noname -0.0238 32 C26 1.6194 5.4204 9.2749 C.3 1 noname -0.0503 33 N5 3.6289 -5.4384 -0.0169 N.2 1 noname -0.2615 34 C27 2.3133 -6.6107 -1.7085 C.2 1 noname -0.0298 35 C28 3.5025 -6.4556 -0.9427 C.2 1 noname 0.0187 36 N6 4.5178 -7.3113 -1.1230 N.3 1 noname -0.1109 37 C29 5.6625 -6.6014 -1.5398 C.3 1 noname -0.0014 38 C30 6.8217 -7.5785 -1.7456 C.3 1 noname -0.0522 39 H1 1.1869 -1.4342 1.1037 H 1 noname 0.0660 40 H2 -0.5451 0.5077 5.4545 H 1 noname 0.0631 41 H3 -2.1422 -0.0054 3.5969 H 1 noname 0.0629 42 H4 3.6981 1.0777 6.8969 H 1 noname 0.0449 43 H5 4.1683 2.7442 6.1446 H 1 noname 0.0449 44 H6 2.7857 3.1847 3.7706 H 1 noname 0.0449 45 H7 1.1839 2.1947 3.9068 H 1 noname 0.0449 46 H8 1.9140 1.9290 7.9253 H 1 noname 0.0444 47 H9 2.9929 3.4779 7.8978 H 1 noname 0.0444 48 H10 2.0847 4.6793 5.1952 H 1 noname 0.0444 49 H11 0.3672 3.9535 4.8987 H 1 noname 0.0444 50 H12 -4.5881 0.2495 0.3356 H 1 noname 0.1061 51 H13 -2.6315 -2.7043 -2.7263 H 1 noname 0.0329 52 H14 -1.5623 -3.7918 -1.6135 H 1 noname 0.0329 53 H15 0.0793 4.9471 6.6190 H 1 noname 0.0467 54 H16 -3.8343 -4.3322 -0.5241 H 1 noname 0.0234 55 H17 -4.5471 -3.7651 -2.0533 H 1 noname 0.0234 56 H18 -3.4221 -5.1444 -2.0533 H 1 noname 0.0234 57 H19 -0.5217 5.0912 9.0737 H 1 noname 0.0282 58 H20 0.5387 3.5339 9.1954 H 1 noname 0.0282 59 H21 2.8670 5.4686 7.4970 H 1 noname 0.0282 60 H22 1.5174 6.7855 7.5879 H 1 noname 0.0282 61 H23 2.8236 -3.7313 0.9941 H 1 noname 0.0853 62 H24 0.3546 -5.7370 -2.0165 H 1 noname 0.0637 63 H25 1.2988 6.2991 9.8345 H 1 noname 0.0268 64 H26 2.4231 4.7927 9.6596 H 1 noname 0.0268 65 H27 2.1980 -7.4080 -2.4428 H 1 noname 0.0656 66 H28 4.4355 -8.3067 -0.9726 H 1 noname 0.1296 67 H29 5.4010 -6.1755 -2.5085 H 1 noname 0.0429 68 H30 5.9147 -5.9458 -0.7063 H 1 noname 0.0429 69 H31 7.2027 -7.8997 -0.7762 H 1 noname 0.0243 70 H32 6.4706 -8.4465 -2.3037 H 1 noname 0.0243 71 H33 7.6177 -7.0855 -2.3037 H 1 noname 0.0243 @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 32 1 36 30 33 1 37 31 34 2 38 33 35 2 39 34 35 1 40 35 36 1 41 36 37 1 42 37 38 1 43 4 39 1 44 6 40 1 45 10 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 13 45 1 50 16 46 1 51 16 47 1 52 17 48 1 53 17 49 1 54 18 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 27 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 28 58 1 63 29 59 1 64 29 60 1 65 30 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 34 65 1 70 36 66 1 71 37 67 1 72 37 68 1 73 38 69 1 74 38 70 1 75 38 71 1 @SUBSTRUCTURE 1 noname 1