@MOLECULE 119026120 57 61 1 SMALL USER_CHARGES @ATOM 1 I1 7.5328 1.6825 -1.7705 I 1 noname -0.0442 2 F1 5.5908 -1.8211 1.8082 F 1 noname -0.1615 3 O1 1.8374 -0.6142 2.4304 O.2 1 noname -0.2810 4 O2 -2.2737 1.0092 1.7123 O.2 1 noname -0.2610 5 O3 1.0389 -3.5902 -2.7818 O.2 1 noname -0.2909 6 O4 -7.6914 -0.9137 1.5449 O.2 1 noname -0.2773 7 N1 -0.3205 0.0359 2.2088 N.3 1 noname 0.1031 8 N2 -1.4259 -0.3731 0.0709 N.3 1 noname -0.1028 9 N3 1.8050 -3.0097 -0.8448 N.3 1 noname 0.0250 10 N4 3.1716 -2.1138 0.5437 N.3 1 noname -0.0111 11 N5 -6.2655 -0.8859 -0.1983 N.3 1 noname -0.1392 12 C1 -0.2859 0.4783 3.6082 C.3 1 noname 0.0267 13 C2 -0.4873 -0.7268 4.5574 C.3 1 noname -0.0350 14 C3 -1.5260 0.3901 4.5415 C.3 1 noname -0.0350 15 C4 0.7807 -0.6236 1.7566 C.2 1 noname 0.0855 16 C5 -1.3651 0.2265 1.3299 C.2 1 noname 0.0963 17 C6 0.7761 -1.3229 0.5325 C.2 1 noname 0.0589 18 C7 -0.3482 -1.1850 -0.3467 C.2 1 noname 0.0634 19 C8 1.8796 -2.1443 0.1640 C.2 1 noname -0.0711 20 C9 -0.1472 -1.8961 -1.6069 C.2 1 noname 0.0736 21 C10 -2.6263 -0.2151 -0.6524 C.2 1 noname -0.0092 22 C11 0.8623 -2.8795 -1.7544 C.2 1 noname 0.0538 23 C12 -0.7554 -1.6282 -2.9267 C.3 1 noname -0.0332 24 C13 -3.7986 -0.8401 -0.1910 C.2 1 noname -0.0035 25 C14 -2.7894 0.5619 -1.8268 C.2 1 noname -0.0287 26 C15 -5.0585 -0.6799 -0.8160 C.2 1 noname -0.0125 27 C16 4.0625 -1.1714 0.1212 C.2 1 noname 0.0209 28 C17 -3.9401 0.4504 -2.6344 C.2 1 noname -0.0445 29 C18 -5.1002 -0.1441 -2.1163 C.2 1 noname -0.0312 30 C19 5.3261 -1.1008 0.7497 C.2 1 noname 0.0251 31 C20 3.8173 -0.3700 -1.0196 C.2 1 noname -0.0360 32 C21 6.3410 -0.2844 0.2103 C.2 1 noname 0.0124 33 C22 4.8274 0.4378 -1.5528 C.2 1 noname -0.0412 34 C23 -6.5413 -0.6373 1.1360 C.2 1 noname 0.1271 35 C24 6.0897 0.4791 -0.9452 C.2 1 noname -0.0346 36 C25 -5.6461 -0.0341 2.1518 C.3 1 noname 0.0098 37 H1 0.6522 0.9151 3.9807 H 1 noname 0.0478 38 H2 -0.8166 -1.6687 4.1241 H 1 noname 0.0283 39 H3 0.1378 -0.7565 5.4540 H 1 noname 0.0283 40 H4 -2.4685 0.0731 4.1037 H 1 noname 0.0283 41 H5 -1.5604 0.8984 5.5071 H 1 noname 0.0283 42 H6 2.5216 -3.6398 -0.9725 H 1 noname 0.1384 43 H7 -1.3904 -2.4577 -3.2799 H 1 noname 0.0282 44 H8 -1.3375 -0.8017 -2.9313 H 1 noname 0.0282 45 H9 0.0095 -1.3145 -3.6650 H 1 noname 0.0282 46 H10 3.5279 -2.8952 0.9928 H 1 noname 0.1353 47 H11 -3.7371 -1.3424 0.6910 H 1 noname 0.0656 48 H12 -2.0182 1.1239 -2.1691 H 1 noname 0.0639 49 H13 -3.9161 0.7412 -3.6115 H 1 noname 0.0623 50 H14 -5.9653 -0.1592 -2.6749 H 1 noname 0.0639 51 H15 -7.0034 -1.1644 -0.7796 H 1 noname 0.1370 52 H16 2.9257 -0.4176 -1.5119 H 1 noname 0.0640 53 H17 7.2619 -0.2463 0.6526 H 1 noname 0.0665 54 H18 4.6429 0.9887 -2.3900 H 1 noname 0.0634 55 H19 -4.8898 0.5723 1.6640 H 1 noname 0.0324 56 H20 -6.2314 0.5893 2.8277 H 1 noname 0.0324 57 H21 -5.2186 -0.8215 2.7727 H 1 noname 0.0324 @BOND 1 1 35 1 2 2 30 1 3 3 15 2 4 4 16 2 5 5 22 2 6 6 34 2 7 7 12 1 8 7 15 1 9 7 16 1 10 8 16 1 11 8 18 1 12 8 21 1 13 9 19 1 14 9 22 1 15 9 42 1 16 10 19 1 17 10 27 1 18 10 46 1 19 11 26 1 20 11 34 1 21 11 51 1 22 12 13 1 23 12 14 1 24 12 37 1 25 13 14 1 26 13 38 1 27 13 39 1 28 14 40 1 29 14 41 1 30 15 17 1 31 17 18 1 32 17 19 2 33 18 20 2 34 20 22 1 35 20 23 1 36 21 24 1 37 21 25 2 38 23 43 1 39 23 44 1 40 23 45 1 41 24 26 2 42 24 47 1 43 25 28 1 44 25 48 1 45 26 29 1 46 27 30 2 47 27 31 1 48 28 29 2 49 28 49 1 50 29 50 1 51 30 32 1 52 31 33 2 53 31 52 1 54 32 35 2 55 32 53 1 56 33 35 1 57 33 54 1 58 34 36 1 59 36 55 1 60 36 56 1 61 36 57 1 @SUBSTRUCTURE 1 noname 1