@MOLECULE 118796422 45 46 1 SMALL USER_CHARGES @ATOM 1 I1 3.4844 3.3709 -1.3220 I 1 noname -0.0413 2 O1 0.6626 0.0258 1.7786 O.3 1 noname -0.2784 3 O2 1.4158 2.0159 -3.2714 O.3 1 noname -0.2733 4 O3 -9.1458 -1.6986 1.8332 O.3 1 noname -0.2771 5 N1 -3.3359 -1.2206 0.3341 N.3 1 noname -0.3123 6 C1 -0.9867 -0.9262 -0.2695 C.3 1 noname 0.0268 7 C2 -2.2966 -0.2218 0.0894 C.3 1 noname -0.0003 8 C3 0.0511 0.0712 -0.5138 C.2 1 noname -0.0139 9 C4 -4.5876 -0.5475 0.6770 C.3 1 noname 0.0207 10 C5 0.8481 0.5161 0.5346 C.2 1 noname -0.0097 11 C6 -5.6254 -1.5449 0.9214 C.2 1 noname -0.0392 12 C7 0.2422 0.5760 -1.7947 C.2 1 noname -0.0170 13 C8 1.2302 1.5256 -2.0273 C.2 1 noname 0.0098 14 C9 1.8362 1.4657 0.3020 C.2 1 noname 0.0017 15 C10 -6.9101 -1.1412 1.2659 C.2 1 noname -0.0226 16 C11 2.0272 1.9704 -0.9790 C.2 1 noname 0.0039 17 C12 -5.3288 -2.8983 0.8094 C.2 1 noname -0.0642 18 C13 -7.8981 -2.0908 1.4985 C.2 1 noname 0.0018 19 C14 -6.3169 -3.8479 1.0420 C.2 1 noname -0.0498 20 C15 -7.6015 -3.4441 1.3865 C.2 1 noname -0.0305 21 C16 1.4768 -1.1232 1.9609 C.3 1 noname 0.0423 22 C17 0.6015 3.1649 -3.4537 C.3 1 noname 0.0423 23 C18 -9.9202 -1.5278 0.6553 C.3 1 noname 0.0423 24 H1 -1.1315 -1.5272 -1.1672 H 1 noname 0.0330 25 H2 -0.6835 -1.5716 0.5549 H 1 noname 0.0330 26 H3 -2.5999 0.4236 -0.7350 H 1 noname 0.0431 27 H4 -2.1519 0.3793 0.9871 H 1 noname 0.0431 28 H5 -3.0516 -1.8257 1.1071 H 1 noname 0.1225 29 H6 -4.8908 0.0979 -0.1474 H 1 noname 0.0478 30 H7 -4.4428 0.0535 1.5747 H 1 noname 0.0478 31 H8 -0.3427 0.2496 -2.5640 H 1 noname 0.0654 32 H9 2.4210 1.7921 1.0713 H 1 noname 0.0662 33 H10 -7.1277 -0.1481 1.3481 H 1 noname 0.0653 34 H11 -4.3861 -3.1946 0.5565 H 1 noname 0.0626 35 H12 -6.0992 -4.8410 0.9598 H 1 noname 0.0623 36 H13 -8.3266 -4.1410 1.5572 H 1 noname 0.0650 37 H14 1.3270 -1.5190 2.9654 H 1 noname 0.0535 38 H15 1.2043 -1.8817 1.2271 H 1 noname 0.0535 39 H16 2.5241 -0.8508 1.8302 H 1 noname 0.0535 40 H17 0.7514 3.5607 -4.4581 H 1 noname 0.0535 41 H18 -0.4458 2.8925 -3.3230 H 1 noname 0.0535 42 H19 0.8740 3.9234 -2.7199 H 1 noname 0.0535 43 H20 -10.9276 -1.2112 0.9255 H 1 noname 0.0535 44 H21 -9.9694 -2.4719 0.1127 H 1 noname 0.0535 45 H22 -9.4582 -0.7692 0.0235 H 1 noname 0.0535 @BOND 1 1 16 1 2 2 10 1 3 2 21 1 4 3 13 1 5 3 22 1 6 4 18 1 7 4 23 1 8 5 7 1 9 5 9 1 10 5 28 1 11 6 7 1 12 6 8 1 13 6 24 1 14 6 25 1 15 7 26 1 16 7 27 1 17 8 10 1 18 8 12 2 19 9 11 1 20 9 29 1 21 9 30 1 22 10 14 2 23 11 15 2 24 11 17 1 25 12 13 1 26 12 31 1 27 13 16 2 28 14 16 1 29 14 32 1 30 15 18 1 31 15 33 1 32 17 19 2 33 17 34 1 34 18 20 2 35 19 20 1 36 19 35 1 37 20 36 1 38 21 37 1 39 21 38 1 40 21 39 1 41 22 40 1 42 22 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 23 45 1 @SUBSTRUCTURE 1 noname 1