@MOLECULE 178474 90 97 1 SMALL USER_CHARGES @ATOM 1 F1 -0.7079 3.0483 9.8406 F 1 noname -0.1579 2 C1 -1.9202 2.5763 9.8381 C.2 1 noname 0.0542 3 C2 -3.0565 3.4612 9.8184 C.2 1 noname 0.0417 4 C3 -2.1548 1.1811 9.8547 C.2 1 noname 0.0296 5 N1 -2.9233 4.8106 9.9213 N.3 1 noname -0.1113 6 C4 -4.4040 2.9907 9.7328 C.2 1 noname -0.0111 7 C5 -3.5004 0.6851 9.8338 C.2 1 noname -0.0137 8 C6 -2.0531 5.4081 10.8713 C.2 1 noname 0.1223 9 C7 -4.6228 1.5897 9.7348 C.2 1 noname -0.0241 10 C8 -3.6992 -0.7390 9.9072 C.2 1 noname 0.0741 11 O1 -1.7195 4.8128 11.9185 O.2 1 noname -0.2541 12 N2 -1.5818 6.7082 10.5766 N.3 1 noname -0.1242 13 N3 -2.7917 -1.5125 9.2273 N.2 1 noname -0.2341 14 C9 -4.7233 -1.4264 10.6229 C.2 1 noname 0.0434 15 C10 -0.4408 7.2507 11.0771 C.2 1 noname -0.0216 16 C11 -2.8289 -2.8608 9.1650 C.2 1 noname 0.1044 17 C12 -5.7256 -0.7444 11.4924 C.2 1 noname 0.0385 18 C13 -4.7741 -2.8482 10.5259 C.2 1 noname 0.1078 19 C14 -0.4353 8.6626 11.1216 C.2 1 noname 0.0191 20 C15 0.6979 6.4997 11.5429 C.2 1 noname -0.0181 21 N4 -3.8352 -3.5053 9.7996 N.2 1 noname -0.2053 22 N5 -1.8604 -3.5514 8.5007 N.3 1 noname -0.0489 23 O2 -6.5402 0.1062 11.0735 O.2 1 noname -0.2883 24 N6 -5.6522 -1.1820 12.9017 N.3 1 noname -0.0608 25 O3 -5.7469 -3.6383 11.0946 O.3 1 noname -0.2253 26 N7 0.6926 9.2607 11.6045 N.2 1 noname -0.2574 27 C16 1.8574 7.1375 12.0351 C.2 1 noname -0.0257 28 C17 -0.4850 -3.5720 8.8986 C.3 1 noname 0.0412 29 C18 -2.0920 -4.4827 7.4382 C.3 1 noname 0.0412 30 C19 -6.3882 -2.4397 13.1550 C.3 1 noname 0.0353 31 C20 -4.9533 -0.4744 13.9011 C.3 1 noname 0.0034 32 C21 -5.7143 -3.6876 12.5348 C.3 1 noname 0.0843 33 C22 1.8033 8.5587 12.0307 C.2 1 noname 0.0252 34 C23 0.3524 -2.9358 7.7265 C.3 1 noname 0.0628 35 C24 -0.3032 -5.1064 9.0068 C.3 1 noname -0.0332 36 C25 -1.3722 -3.9097 6.1570 C.3 1 noname 0.0628 37 C26 -1.3625 -5.7087 8.0360 C.3 1 noname -0.0332 38 C27 -3.5091 -0.9754 13.9654 C.3 1 noname -0.0519 39 C28 -6.4331 -4.9487 13.0184 C.3 1 noname -0.0342 40 C29 -4.2431 -3.6608 12.9538 C.3 1 noname -0.0342 41 N8 2.8880 9.3033 12.3761 N.3 1 noname -0.0967 42 O4 0.0356 -3.5848 6.4439 O.3 1 noname -0.3780 43 C30 3.0995 9.6335 13.7796 C.3 1 noname 0.0310 44 C31 3.6382 9.9323 11.2959 C.3 1 noname 0.0310 45 C32 3.5016 11.1503 13.9060 C.3 1 noname 0.0713 46 C33 4.0248 11.4175 11.6641 C.3 1 noname 0.0713 47 O5 3.1427 11.8738 12.7147 O.3 1 noname -0.3721 48 C34 5.0281 11.3287 13.8790 C.3 1 noname -0.0229 49 C35 5.3790 11.5488 12.3825 C.3 1 noname -0.0229 50 H1 -1.3077 0.4956 9.8833 H 1 noname 0.0660 51 H2 -3.4742 5.3724 9.2881 H 1 noname 0.1386 52 H3 -5.2435 3.6828 9.6677 H 1 noname 0.0640 53 H4 -5.6427 1.2122 9.6610 H 1 noname 0.0630 54 H5 -2.1077 7.3030 9.9523 H 1 noname 0.1385 55 H6 -1.2767 9.2726 10.7930 H 1 noname 0.0857 56 H7 0.6817 5.4100 11.5222 H 1 noname 0.0641 57 H8 2.7235 6.5785 12.3894 H 1 noname 0.0656 58 H9 -0.2620 -3.0228 9.8133 H 1 noname 0.0496 59 H10 -3.1417 -4.6564 7.2014 H 1 noname 0.0496 60 H11 -6.3583 -2.5716 14.2366 H 1 noname 0.0465 61 H12 -7.3447 -2.3144 12.6475 H 1 noname 0.0465 62 H13 -4.9386 0.5621 13.5640 H 1 noname 0.0433 63 H14 -5.4457 -0.7359 14.8377 H 1 noname 0.0433 64 H15 0.0287 -1.9013 7.6123 H 1 noname 0.0583 65 H16 1.4029 -3.1611 7.9103 H 1 noname 0.0583 66 H17 0.6844 -5.3501 8.6152 H 1 noname 0.0284 67 H18 -0.5751 -5.4002 10.0207 H 1 noname 0.0284 68 H19 -1.3362 -4.7063 5.4139 H 1 noname 0.0583 69 H20 -1.8416 -2.9569 5.9123 H 1 noname 0.0583 70 H21 -2.0853 -6.2650 8.6328 H 1 noname 0.0284 71 H22 -0.8293 -6.2042 7.2246 H 1 noname 0.0284 72 H23 -3.2069 -1.0803 15.0074 H 1 noname 0.0243 73 H24 -3.4374 -1.9423 13.4673 H 1 noname 0.0243 74 H25 -2.8540 -0.2607 13.4673 H 1 noname 0.0243 75 H26 -6.4429 -4.9660 14.1082 H 1 noname 0.0260 76 H27 -7.4574 -4.9486 12.6457 H 1 noname 0.0260 77 H28 -5.9110 -5.8300 12.6457 H 1 noname 0.0260 78 H29 -4.1751 -3.6595 14.0417 H 1 noname 0.0260 79 H30 -3.7368 -4.5417 12.5591 H 1 noname 0.0260 80 H31 -3.7692 -2.7620 12.5591 H 1 noname 0.0260 81 H32 2.1296 9.4993 14.2585 H 1 noname 0.0462 82 H33 3.9509 9.0301 14.0944 H 1 noname 0.0462 83 H34 4.5604 9.3563 11.2202 H 1 noname 0.0462 84 H35 2.9462 9.9663 10.4544 H 1 noname 0.0462 85 H36 3.0005 11.5528 14.7863 H 1 noname 0.0616 86 H37 3.9688 12.0047 10.7475 H 1 noname 0.0616 87 H38 5.2616 12.2478 14.4164 H 1 noname 0.0294 88 H39 5.4753 10.3854 14.1926 H 1 noname 0.0294 89 H40 6.0106 10.7219 12.0576 H 1 noname 0.0294 90 H41 5.7221 12.5764 12.2626 H 1 noname 0.0294 @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 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 28 35 1 38 29 36 1 39 29 37 1 40 30 32 1 41 31 38 1 42 32 39 1 43 32 40 1 44 33 41 1 45 34 42 1 46 35 37 1 47 36 42 1 48 41 43 1 49 41 44 1 50 43 45 1 51 44 46 1 52 45 47 1 53 45 48 1 54 46 49 1 55 46 47 1 56 48 49 1 57 4 50 1 58 5 51 1 59 6 52 1 60 9 53 1 61 12 54 1 62 19 55 1 63 20 56 1 64 27 57 1 65 28 58 1 66 29 59 1 67 30 60 1 68 30 61 1 69 31 62 1 70 31 63 1 71 34 64 1 72 34 65 1 73 35 66 1 74 35 67 1 75 36 68 1 76 36 69 1 77 37 70 1 78 37 71 1 79 38 72 1 80 38 73 1 81 38 74 1 82 39 75 1 83 39 76 1 84 39 77 1 85 40 78 1 86 40 79 1 87 40 80 1 88 43 81 1 89 43 82 1 90 44 83 1 91 44 84 1 92 45 85 1 93 46 86 1 94 48 87 1 95 48 88 1 96 49 89 1 97 49 90 1 @SUBSTRUCTURE 1 noname 1