@MOLECULE 172302 71 74 1 SMALL USER_CHARGES @ATOM 1 F1 5.7822 -0.9556 2.3251 F 1 noname -0.1570 2 C1 4.4929 -0.9808 2.4976 C.2 1 noname 0.0637 3 C2 3.8820 -0.4324 3.6713 C.2 1 noname 0.0393 4 C3 3.6218 -1.5548 1.5286 C.2 1 noname 0.0195 5 C4 4.6340 0.3189 4.6958 C.2 1 noname 0.0311 6 C5 2.4888 -0.5159 3.9493 C.2 1 noname -0.0003 7 C6 2.1713 -1.5922 1.7212 C.2 1 noname -0.0104 8 O1 4.3054 0.2555 5.9002 O.2 1 noname -0.2914 9 N1 5.7741 1.1415 4.2749 N.3 1 noname -0.0634 10 C7 1.6484 -1.0948 2.9642 C.2 1 noname -0.0350 11 C8 1.2392 -2.0889 0.6890 C.2 1 noname -0.0052 12 C9 6.6598 1.5709 5.3770 C.3 1 noname 0.0190 13 C10 5.7791 2.0402 3.0843 C.3 1 noname 0.0190 14 C11 -0.1011 -2.6168 0.9143 C.2 1 noname 0.0144 15 C12 1.7265 -2.0274 -0.6591 C.2 1 noname -0.0206 16 C13 8.0651 1.2081 4.8383 C.3 1 noname 0.0121 17 C14 7.1667 1.7594 2.4350 C.3 1 noname 0.0121 18 C15 -0.7674 -2.7149 2.0510 C.1 1 noname -0.0194 19 C16 -0.8480 -3.1154 -0.1791 C.2 1 noname 0.0216 20 C17 0.9445 -2.5287 -1.7252 C.2 1 noname -0.0093 21 N2 8.2998 1.6784 3.4240 N.3 1 noname -0.2958 22 C18 -1.4185 -2.8171 3.0622 C.1 1 noname -0.0286 23 N3 -0.2879 -3.0517 -1.4244 N.2 1 noname -0.2584 24 C19 -2.1793 -3.6818 0.0172 C.3 1 noname 0.0440 25 C20 9.4061 0.9241 2.8369 C.3 1 noname 0.0127 26 C21 -2.1205 -2.9244 4.1921 C.2 1 noname -0.0250 27 C22 -2.1883 -5.1379 -0.4525 C.3 1 noname -0.0597 28 C23 10.6726 1.1480 3.6656 C.3 1 noname -0.0472 29 C24 9.0593 -0.5660 2.8279 C.3 1 noname -0.0472 30 C25 9.6441 1.4010 1.4027 C.3 1 noname -0.0472 31 C26 -1.6256 -2.3322 5.3960 C.2 1 noname 0.0132 32 C27 -3.3693 -3.6285 4.2384 C.2 1 noname -0.0240 33 N4 -2.3907 -2.4769 6.5403 N.2 1 noname -0.2618 34 C28 -4.1420 -3.7654 5.4298 C.2 1 noname -0.0301 35 C29 -3.5919 -3.1521 6.5907 C.2 1 noname 0.0184 36 N5 -4.2532 -3.2325 7.7533 N.3 1 noname -0.1129 37 C30 -4.5640 -1.9345 8.2080 C.3 1 noname -0.0101 38 H1 4.0714 -1.9713 0.6272 H 1 noname 0.0660 39 H2 2.0774 -0.1474 4.8890 H 1 noname 0.0631 40 H3 0.5792 -1.1588 3.1664 H 1 noname 0.0629 41 H4 6.5816 2.6550 5.4582 H 1 noname 0.0449 42 H5 6.4391 0.9424 6.2399 H 1 noname 0.0449 43 H6 4.9988 1.6914 2.4078 H 1 noname 0.0449 44 H7 5.7647 3.0671 3.4495 H 1 noname 0.0449 45 H8 2.7030 -1.5944 -0.8761 H 1 noname 0.0645 46 H9 8.7813 1.7567 5.4500 H 1 noname 0.0444 47 H10 8.1072 0.1198 4.7938 H 1 noname 0.0444 48 H11 7.1043 0.7659 1.9910 H 1 noname 0.0444 49 H12 7.3953 2.6224 1.8097 H 1 noname 0.0444 50 H13 1.2857 -2.5121 -2.7603 H 1 noname 0.0839 51 H14 -2.3491 -3.6821 1.0939 H 1 noname 0.0329 52 H15 -2.8438 -3.1201 -0.6392 H 1 noname 0.0329 53 H16 -2.1924 -5.7992 0.4141 H 1 noname 0.0234 54 H17 -3.0794 -5.3205 -1.0530 H 1 noname 0.0234 55 H18 -1.2995 -5.3315 -1.0530 H 1 noname 0.0234 56 H19 10.4252 1.1043 4.7262 H 1 noname 0.0249 57 H20 11.4023 0.3733 3.4305 H 1 noname 0.0249 58 H21 11.0925 2.1260 3.4305 H 1 noname 0.0249 59 H22 8.9756 -0.9258 3.8534 H 1 noname 0.0249 60 H23 8.1108 -0.7153 2.3119 H 1 noname 0.0249 61 H24 9.8445 -1.1187 2.3119 H 1 noname 0.0249 62 H25 9.7531 0.5378 0.7461 H 1 noname 0.0249 63 H26 8.7965 2.0025 1.0744 H 1 noname 0.0249 64 H27 10.5524 2.0025 1.3658 H 1 noname 0.0249 65 H28 -0.6855 -1.7825 5.4405 H 1 noname 0.0853 66 H29 -3.7498 -4.0818 3.3231 H 1 noname 0.0637 67 H30 -5.0900 -4.3029 5.4516 H 1 noname 0.0656 68 H31 -4.4760 -4.1088 8.2034 H 1 noname 0.1292 69 H32 -4.5670 -1.9223 9.2979 H 1 noname 0.0396 70 H33 -3.8172 -1.2317 7.8388 H 1 noname 0.0396 71 H34 -5.5482 -1.6462 7.8388 H 1 noname 0.0396 @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 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 25 30 1 33 26 31 2 34 26 32 1 35 31 33 1 36 32 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 36 37 1 41 4 38 1 42 6 39 1 43 10 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 15 45 1 49 16 46 1 50 16 47 1 51 17 48 1 52 17 49 1 53 20 50 1 54 24 51 1 55 24 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 29 60 1 64 29 61 1 65 30 62 1 66 30 63 1 67 30 64 1 68 31 65 1 69 32 66 1 70 34 67 1 71 36 68 1 72 37 69 1 73 37 70 1 74 37 71 1 @SUBSTRUCTURE 1 noname 1