@MOLECULE 125466 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 5.4923 0.6766 0.9079 S 1 noname -0.0613 2 O1 5.9002 1.9258 1.8030 O.2 1 noname -0.1932 3 O2 6.3582 -0.5867 1.3349 O.2 1 noname -0.1932 4 N1 5.7858 1.0408 -0.7597 N.3 1 noname 0.0110 5 C1 3.7451 0.3141 1.1443 C.3 1 noname 0.0604 6 C2 7.2613 1.0927 -1.0069 C.3 1 noname 0.0290 7 C3 4.8769 0.2169 -1.6180 C.3 1 noname 0.0290 8 C4 7.8019 -0.1080 -1.8282 C.3 1 noname 0.0134 9 C5 5.4936 -0.1157 -2.9991 C.3 1 noname 0.0134 10 N2 6.8916 -0.6824 -2.9030 N.3 1 noname -0.2858 11 C6 6.9340 -2.1939 -3.0054 C.3 1 noname 0.1334 12 C7 8.2828 -2.8000 -2.8914 C.2 1 noname -0.0246 13 C8 6.2536 -2.8231 -4.2736 C.3 1 noname 0.4078 14 C9 8.5195 -3.7479 -1.8639 C.2 1 noname 0.0206 15 C10 9.3373 -2.4982 -3.8030 C.2 1 noname 0.0063 16 F1 6.8686 -2.3504 -5.4041 F 1 noname -0.1688 17 F2 6.3718 -4.1881 -4.2258 F 1 noname -0.1688 18 F3 4.9265 -2.4798 -4.2980 F 1 noname -0.1688 19 N3 9.7453 -4.3224 -1.7747 N.2 1 noname -0.2447 20 C11 10.6141 -3.0803 -3.7106 C.2 1 noname 0.0140 21 C12 10.7596 -4.0137 -2.6364 C.2 1 noname 0.0635 22 C13 11.6408 -2.6803 -4.6319 C.2 1 noname 0.0827 23 N4 11.9855 -4.4457 -2.2247 N.3 1 noname 0.0131 24 N5 12.9085 -3.1880 -4.5338 N.2 1 noname -0.2171 25 N6 11.3791 -1.7607 -5.6307 N.2 1 noname -0.2385 26 C14 12.7600 -3.6943 -1.3817 C.2 1 noname -0.0101 27 C15 13.8835 -2.8381 -5.4203 C.2 1 noname 0.0964 28 C16 12.3367 -1.4004 -6.5283 C.2 1 noname 0.0686 29 C17 14.0408 -4.2342 -1.0199 C.2 1 noname 0.0077 30 C18 12.3818 -2.4164 -0.8462 C.2 1 noname -0.0265 31 N7 13.5735 -1.9627 -6.4195 N.2 1 noname -0.2274 32 N8 15.1199 -3.3433 -5.3123 N.3 1 noname -0.0771 33 C19 12.0458 -0.4340 -7.5832 C.3 1 noname 0.0696 34 N9 14.8410 -3.4896 -0.1710 N.2 1 noname -0.2277 35 C20 13.2221 -1.6796 0.0178 C.2 1 noname 0.0028 36 C21 14.4803 -2.2610 0.3452 C.2 1 noname 0.0326 37 O3 15.3272 -1.6054 1.1671 O.3 1 noname -0.2487 38 C22 15.0689 -1.9824 2.5115 C.3 1 noname 0.0440 39 H1 3.5246 0.2683 2.2108 H 1 noname 0.0440 40 H2 3.1455 1.0986 0.6826 H 1 noname 0.0440 41 H3 3.5071 -0.6442 0.6826 H 1 noname 0.0440 42 H4 7.4166 1.9815 -1.6184 H 1 noname 0.0458 43 H5 7.7181 1.0238 -0.0196 H 1 noname 0.0458 44 H6 4.7603 -0.7302 -1.0911 H 1 noname 0.0458 45 H7 4.0072 0.8462 -1.8069 H 1 noname 0.0458 46 H8 8.6642 0.2762 -2.3730 H 1 noname 0.0444 47 H9 7.9277 -0.9189 -1.1106 H 1 noname 0.0444 48 H10 4.8841 -0.9124 -3.4256 H 1 noname 0.0444 49 H11 5.5983 0.8323 -3.5268 H 1 noname 0.0444 50 H12 6.3902 -2.4337 -2.0917 H 1 noname 0.0614 51 H13 7.7569 -4.0358 -1.1403 H 1 noname 0.0843 52 H14 9.1585 -1.7877 -4.6100 H 1 noname 0.0635 53 H15 12.3264 -5.3390 -2.5502 H 1 noname 0.1358 54 H16 14.4007 -5.1962 -1.3848 H 1 noname 0.0857 55 H17 11.4146 -1.9868 -1.1071 H 1 noname 0.0641 56 H18 15.2550 -4.3434 -5.2716 H 1 noname 0.1273 57 H19 15.9167 -2.7240 -5.2716 H 1 noname 0.1273 58 H20 11.7925 -0.9637 -8.5015 H 1 noname 0.0312 59 H21 11.2058 0.1917 -7.2813 H 1 noname 0.0312 60 H22 12.9218 0.1917 -7.7544 H 1 noname 0.0312 61 H23 12.9149 -0.7109 0.4121 H 1 noname 0.0667 62 H24 15.0543 -3.0696 2.5876 H 1 noname 0.0535 63 H25 15.8510 -1.5835 3.1574 H 1 noname 0.0535 64 H26 14.1030 -1.5835 2.8215 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 11 10 1 12 11 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 13 16 1 17 13 17 1 18 13 18 1 19 14 19 1 20 15 20 2 21 19 21 2 22 20 22 1 23 20 21 1 24 21 23 1 25 22 24 2 26 22 25 1 27 23 26 1 28 24 27 1 29 25 28 2 30 26 29 2 31 26 30 1 32 27 31 2 33 27 32 1 34 28 33 1 35 28 31 1 36 29 34 1 37 30 35 2 38 34 36 2 39 35 36 1 40 36 37 1 41 37 38 1 42 5 39 1 43 5 40 1 44 5 41 1 45 6 42 1 46 6 43 1 47 7 44 1 48 7 45 1 49 8 46 1 50 8 47 1 51 9 48 1 52 9 49 1 53 11 50 1 54 14 51 1 55 15 52 1 56 23 53 1 57 29 54 1 58 30 55 1 59 32 56 1 60 32 57 1 61 33 58 1 62 33 59 1 63 33 60 1 64 35 61 1 65 38 62 1 66 38 63 1 67 38 64 1 @SUBSTRUCTURE 1 noname 1