@MOLECULE 172277 63 67 1 SMALL USER_CHARGES @ATOM 1 F1 -3.2818 -8.0619 3.2580 F 1 noname -0.1570 2 C1 -2.0327 -7.8660 2.9513 C.2 1 noname 0.0637 3 C2 -1.1467 -7.1902 3.8541 C.2 1 noname 0.0393 4 C3 -1.4981 -8.3195 1.6983 C.2 1 noname 0.0195 5 C4 -1.7046 -6.5789 5.0740 C.2 1 noname 0.0311 6 C5 0.2501 -7.0245 3.5930 C.2 1 noname -0.0003 7 C6 -0.1112 -8.1161 1.3383 C.2 1 noname -0.0104 8 O1 -2.9395 -6.6055 5.2661 O.2 1 noname -0.2914 9 N1 -0.8208 -5.9309 6.0797 N.3 1 noname -0.0632 10 C7 0.7111 -7.4867 2.3472 C.2 1 noname -0.0350 11 C8 0.5180 -8.5168 0.0509 C.2 1 noname -0.0052 12 C9 -1.1270 -6.2460 7.4962 C.3 1 noname 0.0218 13 C10 0.1176 -4.7971 5.7654 C.3 1 noname 0.0190 14 C11 1.9080 -8.2431 -0.3183 C.2 1 noname 0.0144 15 C12 -0.2818 -9.2411 -0.9119 C.2 1 noname -0.0206 16 C13 0.2486 -6.5704 8.1282 C.3 1 noname 0.0230 17 C14 1.4906 -5.2262 6.3682 C.3 1 noname 0.0119 18 C15 2.7740 -7.5982 0.4026 C.1 1 noname -0.0194 19 C16 2.4638 -8.6799 -1.5502 C.2 1 noname 0.0216 20 C17 0.3197 -9.6537 -2.1338 C.2 1 noname -0.0093 21 N2 1.2191 -5.4937 7.8069 N.3 1 noname -0.2977 22 C18 0.2524 -6.5537 9.6478 C.3 1 noname -0.0351 23 C19 3.4333 -6.9890 1.1928 C.1 1 noname -0.0287 24 N3 1.6323 -9.3641 -2.3884 N.2 1 noname -0.2584 25 C20 3.8550 -8.4105 -1.9020 C.3 1 noname 0.0440 26 C21 2.3794 -5.8432 8.6179 C.3 1 noname -0.0013 27 C22 1.7406 -6.3080 9.9390 C.3 1 noname -0.0389 28 C23 4.1080 -6.3195 2.0907 C.2 1 noname -0.0258 29 C24 4.5923 -9.7338 -2.1166 C.3 1 noname -0.0597 30 C25 3.7093 -5.0044 2.4717 C.2 1 noname 0.0129 31 C26 5.2926 -6.9099 2.6158 C.2 1 noname -0.0244 32 N4 4.5448 -4.3603 3.3545 N.2 1 noname -0.2633 33 C27 6.1288 -6.2164 3.5229 C.2 1 noname -0.0315 34 C28 5.7061 -4.9005 3.8767 C.2 1 noname 0.0172 35 N5 6.4457 -4.1767 4.7281 N.3 1 noname -0.1209 36 H1 -2.1625 -8.8316 1.0023 H 1 noname 0.0660 37 H2 0.9317 -6.5672 4.3101 H 1 noname 0.0631 38 H3 1.7743 -7.3481 2.1510 H 1 noname 0.0629 39 H4 -1.5103 -5.3335 7.9528 H 1 noname 0.0452 40 H5 -1.7316 -7.1530 7.5003 H 1 noname 0.0452 41 H6 0.2191 -4.7554 4.6810 H 1 noname 0.0449 42 H7 -0.2380 -3.9245 6.3135 H 1 noname 0.0449 43 H8 -1.3289 -9.4740 -0.7184 H 1 noname 0.0645 44 H9 0.5256 -7.5495 7.7373 H 1 noname 0.0480 45 H10 1.7823 -6.1751 5.9183 H 1 noname 0.0444 46 H11 2.1667 -4.3723 6.3260 H 1 noname 0.0444 47 H12 -0.2375 -10.2039 -2.8920 H 1 noname 0.0839 48 H13 -0.3164 -5.6864 9.9829 H 1 noname 0.0283 49 H14 -0.0127 -7.5496 10.0027 H 1 noname 0.0283 50 H15 3.8267 -7.8904 -2.8596 H 1 noname 0.0329 51 H16 4.2959 -7.9254 -1.0312 H 1 noname 0.0329 52 H17 2.8662 -6.6938 8.1408 H 1 noname 0.0430 53 H18 2.9393 -4.9255 8.7982 H 1 noname 0.0430 54 H19 1.8010 -5.4760 10.6406 H 1 noname 0.0280 55 H20 2.1844 -7.2701 10.1949 H 1 noname 0.0280 56 H21 4.8375 -10.1740 -1.1500 H 1 noname 0.0234 57 H22 3.9548 -10.4183 -2.6763 H 1 noname 0.0234 58 H23 5.5098 -9.5520 -2.6763 H 1 noname 0.0234 59 H24 2.8075 -4.5140 2.1051 H 1 noname 0.0853 60 H25 5.5670 -7.9210 2.3150 H 1 noname 0.0637 61 H26 7.0379 -6.6658 3.9224 H 1 noname 0.0656 62 H27 7.3362 -4.5290 5.0489 H 1 noname 0.1257 63 H28 6.1126 -3.2788 5.0489 H 1 noname 0.1257 @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 16 12 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 16 22 1 23 17 21 1 24 18 23 3 25 19 24 2 26 19 25 1 27 20 24 1 28 21 26 1 29 22 27 1 30 23 28 1 31 25 29 1 32 26 27 1 33 28 30 2 34 28 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 34 35 1 40 4 36 1 41 6 37 1 42 10 38 1 43 12 39 1 44 12 40 1 45 13 41 1 46 13 42 1 47 15 43 1 48 16 44 1 49 17 45 1 50 17 46 1 51 20 47 1 52 22 48 1 53 22 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 27 54 1 59 27 55 1 60 29 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 31 60 1 65 33 61 1 66 35 62 1 67 35 63 1 @SUBSTRUCTURE 1 noname 1