@MOLECULE DB02653 92 98 1 SMALL USER_CHARGES @ATOM 1 F1 -1.5434 1.9079 -7.5867 F 1 noname -0.2422 2 C1 -2.1025 1.0363 -6.6847 C.3 1 noname 0.1497 3 C2 -3.6220 1.2867 -6.5869 C.3 1 noname 0.1390 4 C3 -1.3960 0.9560 -5.2826 C.3 1 noname 0.0760 5 F2 -3.9245 2.4850 -5.9832 F 1 noname -0.2436 6 C4 -4.3385 0.1096 -5.8548 C.3 1 noname 0.0359 7 N1 -0.8323 2.2397 -4.7947 N.3 1 noname -0.3052 8 C5 -2.2324 0.2738 -4.1359 C.3 1 noname 0.1497 9 C6 -3.5565 -0.4267 -4.5852 C.3 1 noname 0.1390 10 C7 -4.7070 -1.0331 -6.8828 C.3 1 noname 0.0358 11 C8 0.3404 2.7421 -5.5397 C.3 1 noname 0.0130 12 F3 -2.4903 1.1291 -3.0830 F 1 noname -0.2422 13 F4 -4.4353 -0.6011 -3.5379 F 1 noname -0.2436 14 C9 -5.5228 -0.6224 -8.1941 C.3 1 noname 0.1377 15 C10 -5.3389 -2.2510 -6.1269 C.3 1 noname 0.1377 16 C11 0.7544 4.1805 -5.0323 C.3 1 noname -0.0251 17 C12 1.5944 1.7688 -5.6072 C.3 1 noname -0.0251 18 F5 -5.9337 0.6908 -8.2354 F 1 noname -0.2436 19 C13 -6.8119 -1.4385 -8.5285 C.3 1 noname 0.1373 20 F6 -5.0003 -3.4452 -6.7299 F 1 noname -0.2436 21 C14 -6.8636 -2.0355 -5.9501 C.3 1 noname 0.1373 22 C15 1.4889 4.0737 -3.6335 C.3 1 noname -0.0460 23 C16 1.7688 4.7652 -6.0940 C.3 1 noname -0.0460 24 C17 2.3092 1.7022 -4.1986 C.3 1 noname -0.0460 25 C18 2.5919 2.3859 -6.6649 C.3 1 noname -0.0460 26 F7 -6.4458 -2.4891 -9.3320 F 1 noname -0.2437 27 C19 -7.6413 -1.9795 -7.3083 C.3 1 noname 0.0275 28 F8 -7.3488 -2.9940 -5.0988 F 1 noname -0.2437 29 C20 2.7620 3.1416 -3.7312 C.3 1 noname -0.0405 30 C21 3.0459 3.8391 -6.2319 C.3 1 noname -0.0405 31 C22 -8.9435 -1.1370 -7.2283 C.3 1 noname -0.0419 32 C23 3.7464 3.7408 -4.8169 C.3 1 noname -0.0475 33 C24 -10.0713 -1.4524 -6.2080 C.3 1 noname -0.0424 34 C25 -10.4363 -2.9555 -6.2040 C.3 1 noname -0.0499 35 C26 -11.2449 -0.4684 -6.5563 C.3 1 noname -0.0524 36 C27 -11.8698 -3.1960 -5.6503 C.3 1 noname 0.0396 37 C28 -12.7094 -1.0191 -6.6482 C.3 1 noname 0.0238 38 N2 -12.8312 -2.4921 -6.5595 N.3 1 noname -1.1192 39 C29 -12.1829 -4.6794 -5.7540 C.3 1 noname 0.0544 40 N3 -11.3137 -5.6254 -4.9681 N.3 1 noname -1.1153 41 C30 -13.5591 -5.0020 -5.4397 C.2 1 noname -0.0836 42 C31 -11.5605 -7.0957 -5.1953 C.3 1 noname 0.0276 43 C32 -13.9066 -6.3051 -5.3927 C.2 1 noname -0.0814 44 C33 -13.0241 -7.4329 -5.6390 C.3 1 noname -0.0342 45 C34 -15.2677 -6.6034 -5.0713 C.3 1 noname -0.0440 46 H1 -1.8771 0.1115 -7.2156 H 1 noname 0.0709 47 H2 -4.0246 1.4711 -7.5830 H 1 noname 0.0696 48 H3 -0.5180 0.3446 -5.4909 H 1 noname 0.0527 49 H4 -5.2646 0.5208 -5.4530 H 1 noname 0.0369 50 H5 -1.2213 2.7386 -4.0074 H 1 noname 0.1230 51 H6 -1.5800 -0.4588 -3.6608 H 1 noname 0.0709 52 H7 -3.2338 -1.4449 -4.8027 H 1 noname 0.0696 53 H8 -3.7466 -1.3315 -7.3031 H 1 noname 0.0369 54 H9 -0.0797 2.7738 -6.5449 H 1 noname 0.0470 55 H10 -4.7758 -0.6955 -8.9846 H 1 noname 0.0696 56 H11 -4.8836 -2.4474 -5.1562 H 1 noname 0.0696 57 H12 -0.1258 4.8136 -4.9202 H 1 noname 0.0319 58 H13 1.2906 0.7594 -5.8845 H 1 noname 0.0319 59 H14 -7.4743 -0.8167 -9.1307 H 1 noname 0.0695 60 H15 -7.0771 -1.1235 -5.3926 H 1 noname 0.0695 61 H16 1.8560 5.0731 -3.3999 H 1 noname 0.0273 62 H17 0.7942 3.5763 -2.9566 H 1 noname 0.0273 63 H18 1.2588 4.7337 -7.0568 H 1 noname 0.0273 64 H19 2.1188 5.7167 -5.6936 H 1 noname 0.0273 65 H20 1.5565 1.3678 -3.4846 H 1 noname 0.0273 66 H21 3.2211 1.1223 -4.3410 H 1 noname 0.0273 67 H22 3.4863 1.7632 -6.6451 H 1 noname 0.0273 68 H23 2.0279 2.5005 -7.5905 H 1 noname 0.0273 69 H24 -7.8823 -3.0285 -7.4806 H 1 noname 0.0364 70 H25 3.2559 3.0805 -2.7615 H 1 noname 0.0303 71 H26 3.7287 4.2534 -6.9738 H 1 noname 0.0303 72 H27 -8.5977 -0.1443 -6.9403 H 1 noname 0.0274 73 H28 -9.4159 -1.2893 -8.1987 H 1 noname 0.0274 74 H29 3.9603 4.7639 -4.5078 H 1 noname 0.0272 75 H30 4.5594 3.0230 -4.9253 H 1 noname 0.0272 76 H31 -9.7603 -1.2980 -5.1748 H 1 noname 0.0302 77 H32 -10.4531 -3.2675 -7.2482 H 1 noname 0.0262 78 H33 -9.7513 -3.4332 -5.5034 H 1 noname 0.0262 79 H34 -11.2690 0.2371 -5.7257 H 1 noname 0.0259 80 H35 -11.0206 -0.1170 -7.5634 H 1 noname 0.0259 81 H36 -11.9739 -2.8429 -4.6243 H 1 noname 0.0246 82 H37 -13.2386 -0.6492 -5.7700 H 1 noname 0.0214 83 H38 -13.0732 -0.7758 -7.6464 H 1 noname 0.0214 84 H39 -12.0121 -4.8685 -6.8138 H 1 noname 0.0287 85 H40 -14.3345 -4.2630 -5.2382 H 1 noname 0.0567 86 H41 -10.9132 -7.3665 -6.0294 H 1 noname 0.0217 87 H42 -11.4167 -7.5615 -4.2204 H 1 noname 0.0217 88 H43 -13.0231 -7.5637 -6.7211 H 1 noname 0.0302 89 H44 -13.3932 -8.2303 -4.9940 H 1 noname 0.0302 90 H45 -15.3878 -6.6297 -3.9882 H 1 noname 0.0276 91 H46 -15.9168 -5.8345 -5.4903 H 1 noname 0.0276 92 H47 -15.5358 -7.5732 -5.4903 H 1 noname 0.0276 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 6 9 1 9 6 10 1 10 11 7 1 11 8 12 1 12 8 9 1 13 9 13 1 14 10 14 1 15 10 15 1 16 11 16 1 17 11 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 15 21 1 22 16 22 1 23 16 23 1 24 17 24 1 25 17 25 1 26 19 26 1 27 19 27 1 28 21 28 1 29 21 27 1 30 29 22 1 31 30 23 1 32 24 29 1 33 25 30 1 34 27 31 1 35 29 32 1 36 30 32 1 37 33 31 1 38 33 34 1 39 33 35 1 40 34 36 1 41 35 37 1 42 36 38 1 43 36 39 1 44 37 38 1 45 39 40 1 46 39 41 1 47 40 42 1 48 41 43 2 49 42 44 1 50 43 45 1 51 43 44 1 52 2 46 1 53 3 47 1 54 4 48 1 55 6 49 1 56 7 50 1 57 8 51 1 58 9 52 1 59 10 53 1 60 11 54 1 61 14 55 1 62 15 56 1 63 16 57 1 64 17 58 1 65 19 59 1 66 21 60 1 67 22 61 1 68 22 62 1 69 23 63 1 70 23 64 1 71 24 65 1 72 24 66 1 73 25 67 1 74 25 68 1 75 27 69 1 76 29 70 1 77 30 71 1 78 31 72 1 79 31 73 1 80 32 74 1 81 32 75 1 82 33 76 1 83 34 77 1 84 34 78 1 85 35 79 1 86 35 80 1 87 36 81 1 88 37 82 1 89 37 83 1 90 39 84 1 91 41 85 1 92 42 86 1 93 42 87 1 94 44 88 1 95 44 89 1 96 45 90 1 97 45 91 1 98 45 92 1 @SUBSTRUCTURE 1 noname 1