@MOLECULE 178234 74 79 1 SMALL USER_CHARGES @ATOM 1 F1 0.6149 -0.1672 -14.0530 F 1 noname -0.1565 2 C1 1.8762 0.1144 -13.9034 C.2 1 noname 0.0612 3 C2 2.3669 0.4616 -12.6501 C.2 1 noname 0.0251 4 C3 2.7332 0.0681 -14.9969 C.2 1 noname 0.0488 5 N1 1.5408 0.5062 -11.5960 N.3 1 noname -0.1137 6 C4 3.7145 0.7624 -12.4902 C.2 1 noname -0.0042 7 C5 4.0808 0.3689 -14.8370 C.2 1 noname 0.0368 8 C6 2.0139 0.8409 -10.3878 C.2 1 noname 0.1217 9 C7 4.5714 0.7161 -13.5837 C.2 1 noname -0.0048 10 F2 4.8828 0.3256 -15.8605 F 1 noname -0.1640 11 O1 3.2257 1.1115 -10.2440 O.2 1 noname -0.2542 12 N2 1.1878 0.8856 -9.3336 N.3 1 noname -0.1241 13 C8 1.6608 1.2203 -8.1254 C.2 1 noname -0.0064 14 C9 0.8359 1.8629 -7.2097 C.2 1 noname -0.0248 15 C10 2.9764 0.9247 -7.7878 C.2 1 noname -0.0248 16 C11 1.3266 2.2101 -5.9564 C.2 1 noname -0.0200 17 C12 3.4671 1.2719 -6.5345 C.2 1 noname -0.0200 18 C13 2.6422 1.9146 -5.6188 C.2 1 noname -0.0274 19 C14 3.1328 2.2618 -4.3654 C.2 1 noname 0.0738 20 N3 2.3239 2.3164 -3.2784 N.2 1 noname -0.2357 21 C15 4.4801 2.5697 -4.1697 C.2 1 noname 0.0420 22 C16 2.7402 2.6514 -2.0200 C.2 1 noname 0.1040 23 C17 5.3137 2.5183 -5.3811 C.2 1 noname 0.0383 24 C18 4.9685 2.8708 -2.8752 C.2 1 noname 0.1075 25 N4 4.0753 2.8967 -1.8327 N.2 1 noname -0.2069 26 N5 1.7872 2.7396 -1.0077 N.3 1 noname -0.0527 27 O2 5.3898 1.5286 -6.1409 O.2 1 noname -0.2883 28 N6 6.0457 3.7763 -5.5859 N.3 1 noname -0.0608 29 O3 6.3180 3.0649 -2.5607 O.3 1 noname -0.2253 30 C19 0.4666 3.2836 -1.3527 C.3 1 noname 0.0325 31 C20 2.1033 2.2507 0.3429 C.3 1 noname 0.0325 32 C21 7.3211 3.5968 -4.8901 C.3 1 noname 0.0353 33 C22 5.6123 4.9125 -6.2996 C.3 1 noname 0.0034 34 C23 7.1688 3.9278 -3.3718 C.3 1 noname 0.0843 35 C24 -0.3673 3.7334 -0.0937 C.3 1 noname 0.0713 36 C25 1.1035 2.8169 1.4296 C.3 1 noname 0.0713 37 C26 6.0383 4.7881 -7.7638 C.3 1 noname -0.0519 38 C27 8.5541 4.0270 -2.7300 C.3 1 noname -0.0342 39 C28 6.4744 5.2908 -3.3426 C.3 1 noname -0.0342 40 O4 0.5590 4.0770 0.9632 O.3 1 noname -0.3721 41 C29 -1.1636 2.5848 0.5518 C.3 1 noname -0.0229 42 C30 -0.1819 1.9792 1.5777 C.3 1 noname -0.0229 43 H1 2.3484 -0.2042 -15.9797 H 1 noname 0.0684 44 H2 0.5616 0.2876 -11.7121 H 1 noname 0.1386 45 H3 4.0993 1.0347 -11.5074 H 1 noname 0.0641 46 H4 5.6282 0.9520 -13.4583 H 1 noname 0.0653 47 H5 0.2086 0.6670 -9.4498 H 1 noname 0.1385 48 H6 -0.1958 2.0947 -7.4744 H 1 noname 0.0639 49 H7 3.6233 0.4207 -8.5059 H 1 noname 0.0639 50 H8 0.6797 2.7141 -5.2383 H 1 noname 0.0630 51 H9 4.4987 1.0402 -6.2698 H 1 noname 0.0630 52 H10 0.6812 4.1793 -1.9356 H 1 noname 0.0462 53 H11 -0.0641 2.4492 -1.8111 H 1 noname 0.0462 54 H12 1.9558 1.1720 0.2915 H 1 noname 0.0462 55 H13 3.0910 2.6559 0.5628 H 1 noname 0.0462 56 H14 7.5504 2.5347 -4.9758 H 1 noname 0.0465 57 H15 7.9939 4.3364 -5.3241 H 1 noname 0.0465 58 H16 4.5236 4.8810 -6.2586 H 1 noname 0.0433 59 H17 6.1502 5.7522 -5.8594 H 1 noname 0.0433 60 H18 -1.0067 4.5657 -0.3880 H 1 noname 0.0616 61 H19 1.6558 2.9126 2.3644 H 1 noname 0.0616 62 H20 6.1161 3.7343 -8.0313 H 1 noname 0.0243 63 H21 5.2965 5.2707 -8.4003 H 1 noname 0.0243 64 H22 7.0056 5.2707 -7.9031 H 1 noname 0.0243 65 H23 8.4531 4.0198 -1.6447 H 1 noname 0.0260 66 H24 9.1616 3.1782 -3.0440 H 1 noname 0.0260 67 H25 9.0345 4.9536 -3.0440 H 1 noname 0.0260 68 H26 6.3184 5.5970 -2.3081 H 1 noname 0.0260 69 H27 7.0980 6.0273 -3.8493 H 1 noname 0.0260 70 H28 5.5120 5.2192 -3.8493 H 1 noname 0.0260 71 H29 -1.9966 3.0228 1.1017 H 1 noname 0.0294 72 H30 -1.3520 1.8349 -0.2165 H 1 noname 0.0294 73 H31 0.0460 0.9615 1.2606 H 1 noname 0.0294 74 H32 -0.5853 2.1622 2.5736 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 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 18 1 20 18 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 21 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 25 1 32 26 30 1 33 26 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 30 35 1 38 31 36 1 39 32 34 1 40 33 37 1 41 34 38 1 42 34 39 1 43 35 40 1 44 35 41 1 45 36 42 1 46 36 40 1 47 41 42 1 48 4 43 1 49 5 44 1 50 6 45 1 51 9 46 1 52 12 47 1 53 14 48 1 54 15 49 1 55 16 50 1 56 17 51 1 57 30 52 1 58 30 53 1 59 31 54 1 60 31 55 1 61 32 56 1 62 32 57 1 63 33 58 1 64 33 59 1 65 35 60 1 66 36 61 1 67 37 62 1 68 37 63 1 69 37 64 1 70 38 65 1 71 38 66 1 72 38 67 1 73 39 68 1 74 39 69 1 75 39 70 1 76 41 71 1 77 41 72 1 78 42 73 1 79 42 74 1 @SUBSTRUCTURE 1 noname 1