@MOLECULE 68502634 77 81 1 SMALL USER_CHARGES @ATOM 1 F1 4.7955 4.3396 6.1297 F 1 noname -0.1652 2 O1 -4.7192 2.2266 -6.7034 O.2 1 noname -0.2940 3 O2 0.1221 0.3833 7.2033 O.2 1 noname -0.2975 4 N1 -1.6815 0.7803 1.8826 N.3 1 noname -0.2971 5 N2 -4.3518 1.3763 -0.9536 N.3 1 noname -0.0409 6 N3 -5.5185 3.1741 -1.3326 N.2 1 noname -0.2414 7 N4 -5.8551 2.1084 -4.7093 N.3 1 noname -0.0648 8 N5 0.5681 1.6008 5.3922 N.3 1 noname -0.0762 9 C1 -2.5085 -0.4393 1.8256 C.3 1 noname 0.0117 10 C2 -1.0161 0.7581 0.5404 C.3 1 noname 0.0117 11 C3 -3.3755 0.4478 -0.4664 C.3 1 noname -0.0450 12 C4 -3.7495 -0.1089 0.9497 C.3 1 noname -0.0183 13 C5 -1.9811 1.1466 -0.5980 C.3 1 noname -0.0183 14 C6 -1.5532 -1.4997 1.2148 C.3 1 noname -0.0360 15 C7 -0.4977 -0.6879 0.4271 C.3 1 noname -0.0360 16 C8 -0.7243 0.6697 3.0232 C.3 1 noname 0.0006 17 C9 0.1022 1.9310 3.0730 C.3 1 noname -0.0202 18 C10 -5.1028 1.3270 -2.1343 C.2 1 noname -0.0672 19 C11 -4.6467 2.5865 -0.3833 C.2 1 noname -0.0424 20 C12 -5.9032 2.4741 -2.4832 C.2 1 noname 0.0216 21 C13 -5.1484 0.2167 -3.1288 C.3 1 noname 0.0008 22 C14 1.1826 1.8766 4.1325 C.3 1 noname 0.0405 23 C15 -6.6422 2.7505 -3.6542 C.3 1 noname 0.0498 24 C16 -5.5700 0.6691 -4.5713 C.3 1 noname 0.0115 25 C17 -4.1941 3.2071 0.8345 C.3 1 noname 0.0424 26 C18 2.0036 3.0734 4.2278 C.2 1 noname -0.0307 27 C19 -5.3543 2.8181 -5.7829 C.2 1 noname 0.0450 28 C20 3.0459 3.1086 5.1870 C.2 1 noname 0.0008 29 C21 1.8276 4.1392 3.3165 C.2 1 noname -0.0546 30 C22 -5.5510 4.2839 -5.9754 C.3 1 noname 0.0273 31 C23 0.7585 0.4605 6.1359 C.2 1 noname 0.0377 32 C24 3.8597 4.2552 5.2387 C.2 1 noname 0.0252 33 C25 2.6345 5.2565 3.3678 C.2 1 noname -0.0427 34 C26 -4.2040 5.0162 -6.0025 C.3 1 noname -0.0544 35 C27 -6.4220 4.5487 -7.2103 C.3 1 noname -0.0544 36 C28 1.6354 -0.7034 5.8097 C.3 1 noname 0.0095 37 C29 3.6376 5.3169 4.3375 C.2 1 noname -0.0081 38 H1 -2.8637 -0.7410 2.8185 H 1 noname 0.0467 39 H2 -0.2044 1.4678 0.4128 H 1 noname 0.0467 40 H3 -3.3263 -0.4284 -1.1142 H 1 noname 0.0510 41 H4 -4.3826 -0.9872 0.8431 H 1 noname 0.0301 42 H5 -4.3702 0.5811 1.5141 H 1 noname 0.0301 43 H6 -2.0452 2.2405 -0.6122 H 1 noname 0.0301 44 H7 -1.5020 0.8842 -1.5455 H 1 noname 0.0301 45 H8 -2.0860 -2.1779 0.5567 H 1 noname 0.0283 46 H9 -1.0715 -2.0724 2.0146 H 1 noname 0.0283 47 H10 -0.4174 -1.0013 -0.6036 H 1 noname 0.0283 48 H11 0.5007 -0.7664 0.8733 H 1 noname 0.0283 49 H12 -1.2604 0.5362 3.9648 H 1 noname 0.0431 50 H13 -0.0243 -0.1717 2.9588 H 1 noname 0.0431 51 H14 -0.5871 2.7847 3.2192 H 1 noname 0.0299 52 H15 0.6831 2.0400 2.1570 H 1 noname 0.0299 53 H16 -5.8480 -0.5393 -2.7718 H 1 noname 0.0343 54 H17 -4.1768 -0.2637 -3.1793 H 1 noname 0.0343 55 H18 1.8921 1.0998 3.7759 H 1 noname 0.0520 56 H19 -7.6314 2.2956 -3.5563 H 1 noname 0.0503 57 H20 -6.7526 3.8409 -3.5823 H 1 noname 0.0503 58 H21 -6.4853 0.1481 -4.8612 H 1 noname 0.0439 59 H22 -4.7924 0.3188 -5.2628 H 1 noname 0.0439 60 H23 -5.0664 3.3472 1.4814 H 1 noname 0.0309 61 H24 -3.6720 4.1363 0.6022 H 1 noname 0.0309 62 H25 -3.4764 2.5600 1.3124 H 1 noname 0.0309 63 H26 -0.0780 2.2814 5.7413 H 1 noname 0.1316 64 H27 3.2132 2.3183 5.8324 H 1 noname 0.0656 65 H28 1.1282 4.1510 2.5777 H 1 noname 0.0626 66 H29 -6.0887 4.7831 -5.1850 H 1 noname 0.0391 67 H30 2.4358 5.9864 2.6972 H 1 noname 0.0623 68 H31 -6.6119 5.6227 -7.2723 H 1 noname 0.0238 69 H32 -7.3763 4.0192 -7.1141 H 1 noname 0.0238 70 H33 -5.8872 4.2093 -8.0974 H 1 noname 0.0238 71 H34 -4.3985 6.0892 -6.0671 H 1 noname 0.0238 72 H35 -3.6405 4.6828 -6.8740 H 1 noname 0.0238 73 H36 -3.6468 4.8050 -5.0835 H 1 noname 0.0238 74 H37 2.1713 -0.6113 4.8692 H 1 noname 0.0324 75 H38 1.0395 -1.6160 5.8004 H 1 noname 0.0324 76 H39 2.3269 -0.8464 6.6400 H 1 noname 0.0324 77 H40 4.1978 6.1525 4.3679 H 1 noname 0.0653 @BOND 1 1 32 1 2 2 27 2 3 3 31 2 4 4 9 1 5 4 10 1 6 4 16 1 7 5 11 1 8 5 18 1 9 5 19 1 10 6 19 2 11 6 20 1 12 7 23 1 13 7 24 1 14 7 27 1 15 22 8 1 16 8 31 1 17 8 63 1 18 9 12 1 19 9 14 1 20 9 38 1 21 10 13 1 22 10 15 1 23 10 39 1 24 11 12 1 25 11 13 1 26 11 40 1 27 12 41 1 28 12 42 1 29 13 43 1 30 13 44 1 31 14 15 1 32 14 45 1 33 14 46 1 34 15 47 1 35 15 48 1 36 16 17 1 37 16 49 1 38 16 50 1 39 17 22 1 40 17 51 1 41 17 52 1 42 18 20 2 43 18 21 1 44 19 25 1 45 20 23 1 46 21 24 1 47 21 53 1 48 21 54 1 49 22 26 1 50 22 55 1 51 23 56 1 52 23 57 1 53 24 58 1 54 24 59 1 55 25 60 1 56 25 61 1 57 25 62 1 58 26 28 2 59 26 29 1 60 27 30 1 61 28 32 1 62 28 64 1 63 29 33 2 64 29 65 1 65 30 34 1 66 30 35 1 67 30 66 1 68 31 36 1 69 32 37 2 70 33 37 1 71 33 67 1 72 34 71 1 73 34 72 1 74 34 73 1 75 35 68 1 76 35 69 1 77 35 70 1 78 36 74 1 79 36 75 1 80 36 76 1 81 37 77 1 @SUBSTRUCTURE 1 noname 1