@MOLECULE 178295 93 99 1 SMALL USER_CHARGES @ATOM 1 S1 5.2744 0.2525 -18.8961 S 1 noname -0.0613 2 O1 5.2925 1.8408 -18.8242 O.2 1 noname -0.1932 3 O2 5.1968 -0.2084 -20.4159 O.2 1 noname -0.1932 4 N1 3.8942 -0.3485 -18.0394 N.3 1 noname 0.0110 5 C1 6.7759 -0.3992 -18.1474 C.3 1 noname 0.0604 6 C2 2.6427 0.1983 -18.6609 C.3 1 noname 0.0294 7 C3 4.0571 -1.8189 -17.7985 C.3 1 noname 0.0294 8 C4 1.3559 -0.6859 -18.5523 C.3 1 noname 0.0187 9 C5 2.8465 -2.7171 -18.2319 C.3 1 noname 0.0187 10 N2 1.6141 -1.9914 -17.9566 N.3 1 noname -0.0963 11 C6 0.8056 -2.5400 -16.9981 C.2 1 noname 0.0321 12 N3 1.2296 -2.4095 -15.6939 N.2 1 noname -0.2663 13 C7 -0.3654 -3.3213 -17.2897 C.2 1 noname -0.0095 14 C8 0.6681 -2.9892 -14.5904 C.2 1 noname -0.0002 15 C9 -0.9983 -3.9345 -16.1754 C.2 1 noname -0.0058 16 C10 -0.4673 -3.7825 -14.8456 C.2 1 noname -0.0343 17 N4 -2.1267 -4.6646 -16.4539 N.3 1 noname -0.1227 18 C11 -3.0776 -5.0435 -15.4645 C.2 1 noname 0.1220 19 O3 -3.0336 -4.5112 -14.3343 O.2 1 noname -0.2541 20 N5 -4.0758 -6.0164 -15.7396 N.3 1 noname -0.1114 21 C12 -4.6393 -6.7233 -14.7198 C.2 1 noname 0.0417 22 C13 -6.0677 -6.6822 -14.6361 C.2 1 noname 0.0542 23 C14 -3.8236 -7.4176 -13.7564 C.2 1 noname -0.0111 24 F1 -6.7779 -6.1376 -15.5804 F 1 noname -0.1579 25 C15 -6.6895 -7.2549 -13.4888 C.2 1 noname 0.0296 26 C16 -4.4532 -7.9920 -12.6306 C.2 1 noname -0.0241 27 C17 -5.8731 -7.8614 -12.4649 C.2 1 noname -0.0137 28 C18 -6.4724 -8.3638 -11.2610 C.2 1 noname 0.0740 29 N6 -7.6295 -9.0586 -11.4259 N.2 1 noname -0.2347 30 C19 -5.9767 -8.2324 -9.9215 C.2 1 noname 0.0430 31 C20 -8.3441 -9.6536 -10.4378 C.2 1 noname 0.1041 32 C21 -4.7608 -7.4408 -9.5774 C.2 1 noname 0.0384 33 C22 -6.6871 -8.8951 -8.8826 C.2 1 noname 0.1077 34 N7 -7.8323 -9.5665 -9.1788 N.2 1 noname -0.2059 35 N8 -9.5306 -10.2960 -10.7219 N.3 1 noname -0.0527 36 O4 -3.6403 -7.6512 -10.0900 O.2 1 noname -0.2883 37 N9 -5.0049 -6.3846 -8.5740 N.3 1 noname -0.0608 38 O5 -6.2673 -8.9828 -7.5684 O.3 1 noname -0.2253 39 C23 -10.4081 -9.6945 -11.7382 C.3 1 noname 0.0325 40 C24 -9.8682 -11.5246 -9.9922 C.3 1 noname 0.0325 41 C25 -4.9496 -6.9170 -7.1982 C.3 1 noname 0.0353 42 C26 -5.2594 -5.0345 -8.8911 C.3 1 noname 0.0034 43 C27 -6.2037 -7.7444 -6.8319 C.3 1 noname 0.0843 44 C28 -11.8484 -10.3209 -11.7520 C.3 1 noname 0.0713 45 C29 -11.3621 -11.9695 -10.2098 C.3 1 noname 0.0713 46 C30 -6.7658 -4.8247 -9.0567 C.3 1 noname -0.0519 47 C31 -6.1972 -8.0432 -5.3314 C.3 1 noname -0.0342 48 C32 -7.4206 -6.9160 -7.2485 C.3 1 noname -0.0342 49 O6 -12.1656 -10.7821 -10.4164 O.3 1 noname -0.3721 50 C33 -11.9199 -11.6291 -12.5598 C.3 1 noname -0.0229 51 C34 -11.5825 -12.7306 -11.5321 C.3 1 noname -0.0229 52 H1 6.6868 -0.3605 -17.0617 H 1 noname 0.0440 53 H2 6.9207 -1.4322 -18.4635 H 1 noname 0.0440 54 H3 7.6294 0.2006 -18.4635 H 1 noname 0.0440 55 H4 2.4339 1.1051 -18.0932 H 1 noname 0.0458 56 H5 2.8754 0.2622 -19.7239 H 1 noname 0.0458 57 H6 4.8957 -2.1084 -18.4318 H 1 noname 0.0458 58 H7 4.1349 -1.9113 -16.7152 H 1 noname 0.0458 59 H8 0.6801 -0.1920 -17.8541 H 1 noname 0.0449 60 H9 1.0256 -0.9054 -19.5676 H 1 noname 0.0449 61 H10 2.8825 -2.8389 -19.3145 H 1 noname 0.0449 62 H11 2.8239 -3.5943 -17.5852 H 1 noname 0.0449 63 H12 -0.7527 -3.4422 -18.3014 H 1 noname 0.0673 64 H13 1.0878 -2.8330 -13.5966 H 1 noname 0.0840 65 H14 -0.9413 -4.2856 -14.0029 H 1 noname 0.0655 66 H15 -2.2617 -4.9318 -17.4185 H 1 noname 0.1385 67 H16 -4.3913 -6.2093 -16.6795 H 1 noname 0.1386 68 H17 -2.7440 -7.5071 -13.8776 H 1 noname 0.0640 69 H18 -7.7752 -7.2293 -13.3957 H 1 noname 0.0660 70 H19 -3.8506 -8.5295 -11.8984 H 1 noname 0.0630 71 H20 -10.5119 -8.6527 -11.4348 H 1 noname 0.0462 72 H21 -9.9397 -9.9406 -12.6911 H 1 noname 0.0462 73 H22 -9.2327 -12.2930 -10.4325 H 1 noname 0.0462 74 H23 -9.7570 -11.2625 -8.9400 H 1 noname 0.0462 75 H24 -4.1023 -7.6027 -7.1899 H 1 noname 0.0465 76 H25 -4.9470 -6.0398 -6.5512 H 1 noname 0.0465 77 H26 -4.9309 -4.4668 -8.0205 H 1 noname 0.0433 78 H27 -4.7852 -4.8712 -9.8588 H 1 noname 0.0433 79 H28 -12.5454 -9.5636 -12.1108 H 1 noname 0.0616 80 H29 -11.6738 -12.5475 -9.3398 H 1 noname 0.0616 81 H30 -7.2338 -4.7595 -8.0744 H 1 noname 0.0243 82 H31 -6.9458 -3.9011 -9.6068 H 1 noname 0.0243 83 H32 -7.1913 -5.6640 -9.6068 H 1 noname 0.0243 84 H33 -6.1965 -9.1221 -5.1757 H 1 noname 0.0260 85 H34 -5.3052 -7.6103 -4.8785 H 1 noname 0.0260 86 H35 -7.0852 -7.6103 -4.8708 H 1 noname 0.0260 87 H36 -7.9409 -6.5618 -6.3586 H 1 noname 0.0260 88 H37 -7.0931 -6.0623 -7.8419 H 1 noname 0.0260 89 H38 -8.0948 -7.5337 -7.8419 H 1 noname 0.0260 90 H39 -12.9536 -11.7703 -12.8754 H 1 noname 0.0294 91 H40 -11.1217 -11.6070 -13.3018 H 1 noname 0.0294 92 H41 -10.6316 -13.1779 -11.8218 H 1 noname 0.0294 93 H42 -12.4658 -13.3578 -11.4125 H 1 noname 0.0294 @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 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 15 17 1 18 15 16 1 19 17 18 1 20 18 19 2 21 18 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 22 25 1 27 23 26 2 28 25 27 2 29 26 27 1 30 27 28 1 31 28 29 2 32 28 30 1 33 29 31 1 34 30 32 1 35 30 33 2 36 31 34 2 37 31 35 1 38 32 36 2 39 32 37 1 40 33 38 1 41 33 34 1 42 35 39 1 43 35 40 1 44 37 41 1 45 37 42 1 46 38 43 1 47 39 44 1 48 40 45 1 49 41 43 1 50 42 46 1 51 43 47 1 52 43 48 1 53 44 49 1 54 44 50 1 55 45 51 1 56 45 49 1 57 50 51 1 58 5 52 1 59 5 53 1 60 5 54 1 61 6 55 1 62 6 56 1 63 7 57 1 64 7 58 1 65 8 59 1 66 8 60 1 67 9 61 1 68 9 62 1 69 13 63 1 70 14 64 1 71 16 65 1 72 17 66 1 73 20 67 1 74 23 68 1 75 25 69 1 76 26 70 1 77 39 71 1 78 39 72 1 79 40 73 1 80 40 74 1 81 41 75 1 82 41 76 1 83 42 77 1 84 42 78 1 85 44 79 1 86 45 80 1 87 46 81 1 88 46 82 1 89 46 83 1 90 47 84 1 91 47 85 1 92 47 86 1 93 48 87 1 94 48 88 1 95 48 89 1 96 50 90 1 97 50 91 1 98 51 92 1 99 51 93 1 @SUBSTRUCTURE 1 noname 1