@MOLECULE 116174 65 69 1 SMALL USER_CHARGES @ATOM 1 F1 5.0364 2.4837 -3.0405 F 1 noname -0.1568 2 C1 4.8527 1.2307 -2.7425 C.2 1 noname 0.0675 3 C2 3.7141 0.8119 -2.0129 C.2 1 noname 0.0465 4 C3 5.7768 0.2496 -3.1336 C.2 1 noname 0.0321 5 C4 2.8570 1.9335 -1.5608 C.2 1 noname 0.0319 6 C5 3.4536 -0.5632 -1.7022 C.2 1 noname 0.0036 7 C6 5.5741 -1.1448 -2.8035 C.2 1 noname -0.0001 8 O1 3.1786 3.1302 -1.7250 O.2 1 noname -0.2914 9 N1 1.5999 1.5377 -0.9045 N.3 1 noname -0.0647 10 C7 4.3965 -1.5427 -2.0914 C.2 1 noname -0.0217 11 C8 6.5369 -2.1663 -3.1940 C.2 1 noname 0.0476 12 C9 1.5006 0.6224 0.2333 C.3 1 noname 0.0119 13 C10 0.3837 2.3189 -1.0030 C.3 1 noname 0.0067 14 N2 6.2792 -3.4785 -2.8087 N.2 1 noname -0.2222 15 C11 7.7505 -1.9609 -3.9638 C.2 1 noname 0.0406 16 C12 0.1160 0.0224 -0.0208 C.3 1 noname -0.0128 17 C13 -0.6228 1.3423 -0.3476 C.3 1 noname -0.0329 18 C14 7.0730 -4.5357 -3.1094 C.2 1 noname 0.0454 19 C15 8.1610 -0.8099 -4.4108 C.1 1 noname -0.0101 20 C16 8.5699 -3.0720 -4.2688 C.2 1 noname 0.0370 21 C17 -0.3255 -0.5826 1.3496 C.3 1 noname -0.0336 22 C18 0.0360 -0.9360 -1.2791 C.3 1 noname -0.0336 23 N3 8.2065 -4.3114 -3.8368 N.2 1 noname -0.2309 24 C19 8.4161 0.3081 -4.7477 C.1 1 noname -0.0269 25 C20 9.7959 -2.8920 -5.0408 C.3 1 noname 0.0467 26 C21 -0.2967 -2.1407 1.3868 C.3 1 noname -0.0042 27 C22 -1.0015 -2.0792 -1.1174 C.3 1 noname -0.0042 28 C23 8.5669 1.5547 -5.0427 C.2 1 noname -0.0258 29 C24 9.7153 -3.7185 -6.3259 C.3 1 noname -0.0597 30 N4 -0.8946 -2.8094 0.1849 N.3 1 noname -0.3166 31 C25 8.7356 2.5788 -4.0677 C.2 1 noname 0.0129 32 C26 8.6276 1.9139 -6.4232 C.2 1 noname -0.0243 33 N5 9.0231 3.8531 -4.5082 N.2 1 noname -0.2633 34 C27 8.9263 3.2364 -6.8662 C.2 1 noname -0.0315 35 C28 9.1345 4.1931 -5.8468 C.2 1 noname 0.0173 36 N6 9.4454 5.4528 -6.1813 N.3 1 noname -0.1209 37 H1 6.6540 0.5714 -3.6951 H 1 noname 0.0660 38 H2 2.5473 -0.8612 -1.1751 H 1 noname 0.0631 39 H3 4.2182 -2.5897 -1.8460 H 1 noname 0.0629 40 H4 2.2573 -0.1526 0.1110 H 1 noname 0.0441 41 H5 1.4734 1.2183 1.1456 H 1 noname 0.0441 42 H6 0.5022 3.2001 -0.3725 H 1 noname 0.0436 43 H7 0.1466 2.4334 -2.0607 H 1 noname 0.0436 44 H8 -0.9218 1.7835 0.6032 H 1 noname 0.0286 45 H9 -1.3755 1.1078 -1.1002 H 1 noname 0.0286 46 H10 6.8071 -5.5386 -2.7755 H 1 noname 0.1061 47 H11 0.4192 -0.2543 2.0746 H 1 noname 0.0285 48 H12 -1.3710 -0.3018 1.4768 H 1 noname 0.0285 49 H13 -0.3277 -0.3261 -2.1061 H 1 noname 0.0285 50 H14 1.0054 -1.4291 -1.3508 H 1 noname 0.0285 51 H15 9.8186 -1.8404 -5.3266 H 1 noname 0.0329 52 H16 10.5978 -3.3086 -4.4313 H 1 noname 0.0329 53 H17 0.7544 -2.4290 1.3735 H 1 noname 0.0428 54 H18 -0.9334 -2.4401 2.2193 H 1 noname 0.0428 55 H19 -1.9837 -1.6070 -1.0997 H 1 noname 0.0428 56 H20 -0.7672 -2.8214 -1.8805 H 1 noname 0.0428 57 H21 9.7309 -4.7796 -6.0771 H 1 noname 0.0234 58 H22 8.7906 -3.4823 -6.8524 H 1 noname 0.0234 59 H23 10.5670 -3.4823 -6.9638 H 1 noname 0.0234 60 H24 -1.2283 -3.7602 0.2531 H 1 noname 0.1222 61 H25 8.6459 2.3898 -2.9980 H 1 noname 0.0853 62 H26 8.4377 1.1447 -7.1718 H 1 noname 0.0637 63 H27 8.9917 3.5005 -7.9217 H 1 noname 0.0656 64 H28 10.4118 5.7180 -6.3074 H 1 noname 0.1257 65 H29 8.7134 6.1372 -6.3074 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 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 16 22 1 23 16 17 1 24 18 23 2 25 19 24 3 26 20 25 1 27 20 23 1 28 21 26 1 29 22 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 30 1 34 28 31 2 35 28 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 34 35 1 40 35 36 1 41 4 37 1 42 6 38 1 43 10 39 1 44 12 40 1 45 12 41 1 46 13 42 1 47 13 43 1 48 17 44 1 49 17 45 1 50 18 46 1 51 21 47 1 52 21 48 1 53 22 49 1 54 22 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 27 55 1 60 27 56 1 61 29 57 1 62 29 58 1 63 29 59 1 64 30 60 1 65 31 61 1 66 32 62 1 67 34 63 1 68 36 64 1 69 36 65 1 @SUBSTRUCTURE 1 noname 1