@MOLECULE 178398 79 85 1 SMALL USER_CHARGES @ATOM 1 F1 -0.4628 2.0046 -7.5002 F 1 noname -0.1613 2 C1 0.7617 1.7102 -7.1740 C.2 1 noname 0.0310 3 C2 1.6177 0.9936 -8.0643 C.2 1 noname 0.0345 4 C3 1.3031 2.0869 -5.9204 C.2 1 noname 0.0225 5 N1 1.1436 0.9001 -9.3171 N.3 1 noname 0.0310 6 C4 2.9237 0.5168 -7.7282 C.2 1 noname -0.0304 7 C5 2.6559 1.7257 -5.5817 C.2 1 noname -0.0335 8 C6 1.7253 1.5382 -10.3601 C.2 1 noname 0.0238 9 C7 3.4281 0.8868 -6.4604 C.2 1 noname -0.0298 10 C8 3.2284 2.2002 -4.3474 C.2 1 noname 0.0738 11 N2 1.2832 1.4491 -11.6126 N.2 1 noname -0.1777 12 N3 2.7562 2.3933 -10.3041 N.3 1 noname 0.0003 13 N4 2.3849 2.2676 -3.2739 N.2 1 noname -0.2361 14 C9 4.5863 2.5821 -4.1226 C.2 1 noname 0.0416 15 N5 1.9797 2.2611 -12.3261 N.2 1 noname -0.1687 16 C10 2.8846 2.8587 -11.5431 C.2 1 noname -0.0193 17 C11 2.7253 2.6340 -2.0138 C.2 1 noname 0.1040 18 C12 5.5896 2.5916 -5.2260 C.2 1 noname 0.0383 19 C13 4.9934 2.9429 -2.8068 C.2 1 noname 0.1075 20 C14 3.7984 3.8224 -11.9661 C.2 1 noname -0.0021 21 N6 4.0432 2.9453 -1.8189 N.2 1 noname -0.2074 22 N7 1.7553 2.6910 -1.0203 N.3 1 noname -0.0527 23 O1 5.8757 1.5798 -5.9019 O.2 1 noname -0.2883 24 N8 6.2066 3.9016 -5.4401 N.3 1 noname -0.0608 25 O2 6.3184 3.1828 -2.4452 O.3 1 noname -0.2253 26 C15 3.8125 4.2440 -13.3340 C.2 1 noname 0.0341 27 C16 4.7275 4.3950 -11.0287 C.2 1 noname -0.0012 28 C17 0.4196 3.1963 -1.3844 C.3 1 noname 0.0325 29 C18 2.0998 2.2877 0.3512 C.3 1 noname 0.0325 30 C19 7.4264 3.9414 -4.6162 C.3 1 noname 0.0353 31 C20 5.7246 4.9297 -6.2760 C.3 1 noname 0.0034 32 C21 7.1072 4.2029 -3.1203 C.3 1 noname 0.0843 33 N9 4.7337 5.1945 -13.7002 N.2 1 noname -0.2168 34 C22 5.6734 5.3810 -11.4383 C.2 1 noname 0.0142 35 C23 -0.4435 3.6119 -0.1368 C.3 1 noname 0.0713 36 C24 1.0447 2.7749 1.4176 C.3 1 noname 0.0713 37 C25 6.3113 4.7633 -7.6792 C.3 1 noname -0.0519 38 C26 8.4110 4.4303 -2.3528 C.3 1 noname -0.0342 39 C27 6.2398 5.4632 -3.1046 C.3 1 noname -0.0342 40 C28 5.6393 5.7575 -12.8110 C.2 1 noname 0.0651 41 O3 0.4469 4.0036 0.9372 O.3 1 noname -0.3721 42 C29 -1.1827 2.4146 0.4865 C.3 1 noname -0.0229 43 C30 -0.1884 1.8549 1.5263 C.3 1 noname -0.0229 44 O4 6.5103 6.6862 -13.2597 O.3 1 noname -0.2432 45 C31 7.6976 6.0462 -13.7038 C.3 1 noname 0.0440 46 H1 0.6839 2.6500 -5.2221 H 1 noname 0.0660 47 H2 0.3243 0.3323 -9.4799 H 1 noname 0.1372 48 H3 3.5091 -0.1016 -8.4086 H 1 noname 0.0640 49 H4 4.4117 0.5254 -6.1605 H 1 noname 0.0630 50 H5 3.3169 2.6354 -9.4996 H 1 noname 0.1569 51 H6 3.1311 3.8467 -14.0864 H 1 noname 0.0848 52 H7 4.7145 4.0754 -9.9867 H 1 noname 0.0632 53 H8 0.6125 4.1021 -1.9593 H 1 noname 0.0462 54 H9 -0.0796 2.3488 -1.8540 H 1 noname 0.0462 55 H10 2.0667 1.1983 0.3360 H 1 noname 0.0462 56 H11 3.0372 2.8016 0.5637 H 1 noname 0.0462 57 H12 7.8520 2.9402 -4.6847 H 1 noname 0.0465 58 H13 7.9910 4.7997 -4.9802 H 1 noname 0.0465 59 H14 4.6479 4.7711 -6.3369 H 1 noname 0.0433 60 H15 6.1162 5.8541 -5.8515 H 1 noname 0.0433 61 H16 6.3841 5.8229 -10.7399 H 1 noname 0.0667 62 H17 -1.1136 4.4187 -0.4338 H 1 noname 0.0616 63 H18 1.5592 2.8933 2.3712 H 1 noname 0.0616 64 H19 6.4075 3.7022 -7.9093 H 1 noname 0.0243 65 H20 5.6511 5.2345 -8.4073 H 1 noname 0.0243 66 H21 7.2933 5.2345 -7.7207 H 1 noname 0.0243 67 H22 8.2128 4.3957 -1.2815 H 1 noname 0.0260 68 H23 9.1275 3.6518 -2.6150 H 1 noname 0.0260 69 H24 8.8217 5.4053 -2.6150 H 1 noname 0.0260 70 H25 6.0399 5.7538 -2.0733 H 1 noname 0.0260 71 H26 6.7640 6.2714 -3.6147 H 1 noname 0.0260 72 H27 5.2977 5.2623 -3.6147 H 1 noname 0.0260 73 H28 -2.0490 2.8001 1.0241 H 1 noname 0.0294 74 H29 -1.3144 1.6620 -0.2909 H 1 noname 0.0294 75 H30 0.1096 0.8583 1.2004 H 1 noname 0.0294 76 H31 -0.6242 1.9972 2.5152 H 1 noname 0.0294 77 H32 8.2842 5.7299 -12.8413 H 1 noname 0.0535 78 H33 7.4376 5.1752 -14.3055 H 1 noname 0.0535 79 H34 8.2822 6.7420 -14.3055 H 1 noname 0.0535 @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 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 2 20 15 16 2 21 16 20 1 22 17 21 2 23 17 22 1 24 18 23 2 25 18 24 1 26 19 25 1 27 19 21 1 28 20 26 2 29 20 27 1 30 22 28 1 31 22 29 1 32 24 30 1 33 24 31 1 34 25 32 1 35 26 33 1 36 27 34 2 37 28 35 1 38 29 36 1 39 30 32 1 40 31 37 1 41 32 38 1 42 32 39 1 43 33 40 2 44 34 40 1 45 35 41 1 46 35 42 1 47 36 43 1 48 36 41 1 49 40 44 1 50 42 43 1 51 44 45 1 52 4 46 1 53 5 47 1 54 6 48 1 55 9 49 1 56 12 50 1 57 26 51 1 58 27 52 1 59 28 53 1 60 28 54 1 61 29 55 1 62 29 56 1 63 30 57 1 64 30 58 1 65 31 59 1 66 31 60 1 67 34 61 1 68 35 62 1 69 36 63 1 70 37 64 1 71 37 65 1 72 37 66 1 73 38 67 1 74 38 68 1 75 38 69 1 76 39 70 1 77 39 71 1 78 39 72 1 79 42 73 1 80 42 74 1 81 43 75 1 82 43 76 1 83 45 77 1 84 45 78 1 85 45 79 1 @SUBSTRUCTURE 1 noname 1