@MOLECULE 116004 69 72 1 SMALL USER_CHARGES @ATOM 1 S1 -7.9627 6.6798 10.3439 S 1 noname -0.0660 2 O1 -9.1810 7.3680 11.0991 O.2 1 noname -0.1945 3 O2 -8.3869 6.3454 8.8485 O.2 1 noname -0.1945 4 N1 -6.6074 7.7581 10.3322 N.3 1 noname 0.0007 5 C1 -7.5119 5.1587 11.1942 C.3 1 noname 0.0602 6 C2 -5.4102 7.0315 9.9123 C.3 1 noname 0.0259 7 C3 -4.2129 7.9841 9.9020 C.3 1 noname 0.0122 8 N2 -3.0158 7.2575 9.4821 N.3 1 noname -0.2994 9 C4 -3.2244 6.7045 8.1092 C.3 1 noname 0.0116 10 C5 -1.8138 8.1226 9.6783 C.3 1 noname 0.0116 11 C6 -1.9289 6.0038 7.5823 C.3 1 noname 0.0189 12 C7 -0.5225 7.4416 9.1207 C.3 1 noname 0.0189 13 N3 -0.7145 6.8640 7.7428 N.3 1 noname -0.0604 14 C8 -0.4455 7.6562 6.4971 C.2 1 noname 0.0481 15 O3 -0.9520 7.2711 5.4212 O.2 1 noname -0.2877 16 C9 0.3962 8.8769 6.4894 C.2 1 noname 0.0913 17 C10 1.6109 8.8743 5.7346 C.2 1 noname 0.0796 18 C11 -0.0694 10.0213 7.2088 C.2 1 noname 0.0796 19 F1 1.9659 7.8326 5.0406 F 1 noname -0.1548 20 C12 2.4205 10.0459 5.7651 C.2 1 noname 0.0265 21 F2 -1.2168 10.0046 7.8220 F 1 noname -0.1548 22 C13 0.7550 11.1760 7.2353 C.2 1 noname 0.0265 23 C14 2.0248 11.1958 6.5275 C.2 1 noname 0.0121 24 C15 2.8833 12.3671 6.6196 C.2 1 noname 0.0478 25 N4 2.6257 13.1787 7.7022 N.2 1 noname -0.2213 26 C16 3.9462 12.7444 5.7176 C.2 1 noname 0.0415 27 C17 3.2844 14.3392 7.9762 C.2 1 noname 0.0456 28 C18 4.3929 12.1171 4.6371 C.1 1 noname -0.0100 29 C19 4.6061 13.9502 6.0142 C.2 1 noname 0.0371 30 N5 4.2671 14.6974 7.1025 N.2 1 noname -0.2300 31 C20 4.8318 11.5750 3.6522 C.1 1 noname -0.0269 32 C21 5.6781 14.4119 5.1371 C.3 1 noname 0.0467 33 C22 5.2997 10.9664 2.5671 C.2 1 noname -0.0258 34 C23 6.9770 14.5287 5.9371 C.3 1 noname -0.0597 35 C24 4.5732 9.8797 1.9875 C.2 1 noname 0.0129 36 C25 6.5316 11.3767 1.9541 C.2 1 noname -0.0243 37 N6 5.1038 9.2825 0.8612 N.2 1 noname -0.2633 38 C26 7.0602 10.7445 0.7905 C.2 1 noname -0.0315 39 C27 6.2891 9.6712 0.2644 C.2 1 noname 0.0173 40 N7 6.7188 9.0255 -0.8284 N.3 1 noname -0.1209 41 H1 -6.5214 8.7397 10.5541 H 1 noname 0.1439 42 H2 -7.5589 5.3171 12.2716 H 1 noname 0.0440 43 H3 -8.2053 4.3661 10.9130 H 1 noname 0.0440 44 H4 -6.4987 4.8718 10.9130 H 1 noname 0.0440 45 H5 -5.2279 6.2826 10.6830 H 1 noname 0.0455 46 H6 -5.5926 6.7215 8.8834 H 1 noname 0.0455 47 H7 -4.3953 8.7330 9.1313 H 1 noname 0.0444 48 H8 -4.0305 8.2941 10.9309 H 1 noname 0.0444 49 H9 -3.9878 5.9339 8.2162 H 1 noname 0.0444 50 H10 -3.4076 7.5680 7.4698 H 1 noname 0.0444 51 H11 -1.9936 9.0131 9.0759 H 1 noname 0.0444 52 H12 -1.6905 8.2107 10.7577 H 1 noname 0.0444 53 H13 -1.7546 5.1364 8.2188 H 1 noname 0.0449 54 H14 -2.0514 5.8749 6.5069 H 1 noname 0.0449 55 H15 0.2217 8.2291 9.0025 H 1 noname 0.0449 56 H16 -0.3147 6.5876 9.7653 H 1 noname 0.0449 57 H17 3.3521 10.0626 5.1994 H 1 noname 0.0660 58 H18 0.4140 12.0452 7.7977 H 1 noname 0.0660 59 H19 3.0386 14.9477 8.8465 H 1 noname 0.1061 60 H20 5.8179 13.6256 4.3952 H 1 noname 0.0329 61 H21 5.3949 15.4157 4.8205 H 1 noname 0.0329 62 H22 6.7503 14.5083 7.0030 H 1 noname 0.0234 63 H23 7.6328 13.6941 5.6890 H 1 noname 0.0234 64 H24 7.4733 15.4669 5.6890 H 1 noname 0.0234 65 H25 3.6319 9.5131 2.3969 H 1 noname 0.0853 66 H26 7.0900 12.2044 2.3914 H 1 noname 0.0637 67 H27 7.9964 11.0623 0.3313 H 1 noname 0.0656 68 H28 6.0667 8.7822 -1.5603 H 1 noname 0.1257 69 H29 7.6947 8.7822 -0.9201 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 11 13 1 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 17 20 1 21 18 21 1 22 18 22 2 23 20 23 2 24 22 23 1 25 23 24 1 26 24 25 2 27 24 26 1 28 25 27 1 29 26 28 1 30 26 29 2 31 27 30 2 32 28 31 3 33 29 32 1 34 29 30 1 35 31 33 1 36 32 34 1 37 33 35 2 38 33 36 1 39 35 37 1 40 36 38 2 41 37 39 2 42 38 39 1 43 39 40 1 44 4 41 1 45 5 42 1 46 5 43 1 47 5 44 1 48 6 45 1 49 6 46 1 50 7 47 1 51 7 48 1 52 9 49 1 53 9 50 1 54 10 51 1 55 10 52 1 56 11 53 1 57 11 54 1 58 12 55 1 59 12 56 1 60 20 57 1 61 22 58 1 62 27 59 1 63 32 60 1 64 32 61 1 65 34 62 1 66 34 63 1 67 34 64 1 68 35 65 1 69 36 66 1 70 38 67 1 71 40 68 1 72 40 69 1 @SUBSTRUCTURE 1 noname 1