@MOLECULE 178219 79 84 1 SMALL USER_CHARGES @ATOM 1 F1 -0.3611 3.0461 -7.7174 F 1 noname -0.1580 2 C1 0.8011 2.5542 -7.4011 C.2 1 noname 0.0539 3 C2 1.5796 1.8294 -8.3666 C.2 1 noname 0.0417 4 C3 1.3316 2.7222 -6.0871 C.2 1 noname 0.0296 5 N1 1.1084 1.7058 -9.6149 N.3 1 noname -0.1227 6 C4 2.8423 1.2336 -8.0425 C.2 1 noname -0.0114 7 C5 2.6310 2.2093 -5.7240 C.2 1 noname -0.0140 8 C6 1.9592 1.6072 -10.6454 C.2 1 noname 0.0398 9 C7 3.3305 1.4082 -6.7078 C.2 1 noname -0.0241 10 C8 3.2413 2.5357 -4.4330 C.2 1 noname 0.0740 11 O1 1.5197 1.4919 -11.8099 O.2 1 noname -0.2744 12 N2 3.2812 1.6320 -10.4277 N.3 1 noname -0.0585 13 N3 2.4217 2.6499 -3.3529 N.2 1 noname -0.2347 14 C9 4.6282 2.7643 -4.1836 C.2 1 noname 0.0430 15 C10 4.1764 1.5282 -11.5120 C.3 1 noname 0.0011 16 C11 2.8092 2.9073 -2.0707 C.2 1 noname 0.1042 17 C12 5.6320 2.7252 -5.2777 C.2 1 noname 0.0388 18 C13 5.0931 3.0133 -2.8619 C.2 1 noname 0.1077 19 C14 5.6146 1.5828 -10.9930 C.3 1 noname -0.0521 20 N4 4.1599 3.0690 -1.8560 N.2 1 noname -0.2059 21 N5 1.8545 3.0091 -1.0644 N.3 1 noname -0.0527 22 O2 5.7679 1.7434 -6.0393 O.2 1 noname -0.2882 23 N6 6.4466 3.9326 -5.3872 N.3 1 noname -0.0595 24 O3 6.4502 3.0833 -2.5037 O.3 1 noname -0.2253 25 C15 0.5783 3.6710 -1.3985 C.3 1 noname 0.0325 26 C16 2.1511 2.4907 0.2777 C.3 1 noname 0.0325 27 C17 7.6712 3.9200 -4.6042 C.3 1 noname 0.0354 28 C18 5.9750 5.1045 -6.1455 C.3 1 noname 0.0216 29 C19 7.3552 4.0722 -3.0941 C.3 1 noname 0.0843 30 C20 -0.2366 4.1056 -0.1261 C.3 1 noname 0.0713 31 C21 1.1534 3.0307 1.3737 C.3 1 noname 0.0713 32 C22 6.2711 5.0749 -7.6661 C.3 1 noname 0.0201 33 C23 8.6627 4.1050 -2.3002 C.3 1 noname -0.0342 34 C24 6.6189 5.4079 -2.9737 C.3 1 noname -0.0342 35 O4 0.6910 4.3398 0.9615 O.3 1 noname -0.3721 36 C25 -1.0982 2.9601 0.4325 C.3 1 noname -0.0229 37 C26 -0.1705 2.2428 1.4366 C.3 1 noname -0.0229 38 N7 5.8983 6.3106 -8.3677 N.3 1 noname -0.3126 39 C27 7.7747 4.9833 -7.9818 C.3 1 noname -0.0353 40 C28 6.5754 6.0944 -9.6611 C.3 1 noname -0.0044 41 C29 7.9255 5.4153 -9.4286 C.3 1 noname -0.0391 42 H1 0.7329 3.2525 -5.3466 H 1 noname 0.0660 43 H2 0.1120 1.6871 -9.7791 H 1 noname 0.1386 44 H3 3.4096 0.6693 -8.7827 H 1 noname 0.0640 45 H4 4.2633 0.9162 -6.4322 H 1 noname 0.0630 46 H5 3.5943 1.7265 -9.4721 H 1 noname 0.1323 47 H6 4.0048 0.5379 -11.9339 H 1 noname 0.0430 48 H7 3.9998 2.4168 -12.1180 H 1 noname 0.0430 49 H8 5.6078 1.5826 -9.9031 H 1 noname 0.0243 50 H9 6.1642 0.7131 -11.3532 H 1 noname 0.0243 51 H10 6.0965 2.4918 -11.3532 H 1 noname 0.0243 52 H11 0.8653 4.5817 -1.9243 H 1 noname 0.0462 53 H12 -0.0067 2.9072 -1.9109 H 1 noname 0.0462 54 H13 1.9974 1.4144 0.1994 H 1 noname 0.0462 55 H14 3.1395 2.8843 0.5149 H 1 noname 0.0462 56 H15 8.0999 2.9292 -4.7541 H 1 noname 0.0465 57 H16 8.2236 4.8060 -4.9173 H 1 noname 0.0465 58 H17 4.8904 5.0786 -6.0409 H 1 noname 0.0452 59 H18 6.5422 5.9405 -5.7361 H 1 noname 0.0452 60 H19 -0.8182 4.9939 -0.3728 H 1 noname 0.0616 61 H20 1.6755 3.0431 2.3304 H 1 noname 0.0616 62 H21 5.6748 4.2364 -8.0258 H 1 noname 0.0478 63 H22 8.4402 4.0994 -1.2332 H 1 noname 0.0260 64 H23 9.2621 3.2297 -2.5510 H 1 noname 0.0260 65 H24 9.2174 5.0092 -2.5510 H 1 noname 0.0260 66 H25 6.4831 5.6543 -1.9206 H 1 noname 0.0260 67 H26 7.2039 6.1902 -3.4574 H 1 noname 0.0260 68 H27 5.6451 5.3309 -3.4574 H 1 noname 0.0260 69 H28 -1.9206 3.4040 0.9935 H 1 noname 0.0294 70 H29 -1.3061 2.2696 -0.3848 H 1 noname 0.0294 71 H30 0.0208 1.2394 1.0560 H 1 noname 0.0294 72 H31 -0.5905 2.3767 2.4334 H 1 noname 0.0294 73 H32 5.3363 7.0877 -8.0509 H 1 noname 0.1225 74 H33 8.2886 5.7229 -7.3678 H 1 noname 0.0283 75 H34 8.0624 3.9335 -7.9257 H 1 noname 0.0283 76 H35 5.9510 5.3943 -10.2162 H 1 noname 0.0428 77 H36 6.7760 7.0859 -10.0671 H 1 noname 0.0428 78 H37 8.7108 6.1691 -9.4847 H 1 noname 0.0280 79 H38 7.9808 4.5232 -10.0523 H 1 noname 0.0280 @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 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 1 20 16 20 2 21 16 21 1 22 17 22 2 23 17 23 1 24 18 24 1 25 18 20 1 26 21 25 1 27 21 26 1 28 23 27 1 29 23 28 1 30 24 29 1 31 25 30 1 32 26 31 1 33 27 29 1 34 32 28 1 35 29 33 1 36 29 34 1 37 30 35 1 38 30 36 1 39 31 37 1 40 31 35 1 41 32 38 1 42 32 39 1 43 36 37 1 44 38 40 1 45 39 41 1 46 40 41 1 47 4 42 1 48 5 43 1 49 6 44 1 50 9 45 1 51 12 46 1 52 15 47 1 53 15 48 1 54 19 49 1 55 19 50 1 56 19 51 1 57 25 52 1 58 25 53 1 59 26 54 1 60 26 55 1 61 27 56 1 62 27 57 1 63 28 58 1 64 28 59 1 65 30 60 1 66 31 61 1 67 32 62 1 68 33 63 1 69 33 64 1 70 33 65 1 71 34 66 1 72 34 67 1 73 34 68 1 74 36 69 1 75 36 70 1 76 37 71 1 77 37 72 1 78 38 73 1 79 39 74 1 80 39 75 1 81 40 76 1 82 40 77 1 83 41 78 1 84 41 79 1 @SUBSTRUCTURE 1 noname 1