@MOLECULE 90478568 41 43 1 SMALL USER_CHARGES @ATOM 1 S1 6.7192 5.8076 -3.3935 S 1 noname 0.0082 2 F1 9.9678 5.8596 3.0329 F 1 noname -0.1684 3 F2 9.4228 3.7809 2.4047 F 1 noname -0.1684 4 F3 8.3463 4.7536 4.1099 F 1 noname -0.1684 5 O1 7.9301 4.9502 -2.7681 O.2 1 noname -0.1793 6 O2 6.8745 7.3472 -2.9497 O.2 1 noname -0.1793 7 O3 6.8350 4.6086 1.7688 O.3 1 noname -0.2663 8 O4 8.2281 4.8294 -10.6583 O.3 1 noname -0.2843 9 N1 7.6491 4.9516 -5.8157 N.3 1 noname 0.0271 10 N2 5.8694 6.3054 -5.9432 N.2 1 noname -0.1715 11 N3 4.0248 6.1785 -0.8561 N.2 1 noname -0.2597 12 C1 5.1111 5.1489 -2.7668 C.3 1 noname 0.1072 13 C2 6.7465 5.6805 -5.1410 C.2 1 noname 0.0319 14 C3 5.0598 5.4009 -1.3432 C.2 1 noname 0.0119 15 C4 7.3668 5.1415 -7.1071 C.2 1 noname -0.0161 16 C5 6.0386 4.8330 -0.4837 C.2 1 noname 0.0150 17 C6 6.2422 5.9963 -7.1884 C.2 1 noname 0.0162 18 C7 5.9227 5.1079 0.9080 C.2 1 noname 0.0131 19 C8 8.0646 4.7026 -8.2678 C.2 1 noname 0.0016 20 C9 7.1188 4.0015 -1.0067 C.3 1 noname 0.0211 21 C10 5.7420 6.4660 -8.4358 C.2 1 noname 0.0010 22 C11 4.8454 5.9102 1.4003 C.2 1 noname 0.0020 23 C12 7.5895 5.1907 -9.5251 C.2 1 noname 0.0136 24 C13 3.8806 6.4520 0.4909 C.2 1 noname -0.0034 25 C14 6.4509 6.0543 -9.6075 C.2 1 noname -0.0113 26 C15 7.9029 5.5330 1.9156 C.3 1 noname 0.1490 27 C16 8.9368 4.9671 2.8911 C.3 1 noname 0.4120 28 H1 4.2890 5.6696 -3.2579 H 1 noname 0.0535 29 H2 5.1223 4.0762 -2.9602 H 1 noname 0.0535 30 H3 8.3570 4.4026 -5.4438 H 1 noname 0.1553 31 H4 8.8636 4.0716 -8.2057 H 1 noname 0.0670 32 H5 7.0620 3.0089 -0.5600 H 1 noname 0.0281 33 H6 7.0221 3.9188 -2.0892 H 1 noname 0.0281 34 H7 8.0786 4.4561 -0.7613 H 1 noname 0.0281 35 H8 4.9191 7.0661 -8.4910 H 1 noname 0.0646 36 H9 4.7643 6.0966 2.3998 H 1 noname 0.0666 37 H10 3.1072 7.0248 0.8286 H 1 noname 0.0840 38 H11 6.1387 6.3830 -10.5212 H 1 noname 0.0650 39 H12 7.5165 6.4760 2.3023 H 1 noname 0.0667 40 H13 8.3724 5.7027 0.9466 H 1 noname 0.0667 41 H14 8.9801 4.2415 -10.4362 H 1 noname 0.2181 @BOND 1 1 5 2 2 1 6 2 3 1 12 1 4 1 13 1 5 2 27 1 6 3 27 1 7 4 27 1 8 7 18 1 9 7 26 1 10 8 23 1 11 8 41 1 12 9 13 1 13 9 15 1 14 9 30 1 15 10 13 2 16 10 17 1 17 11 14 2 18 11 24 1 19 12 14 1 20 12 28 1 21 12 29 1 22 14 16 1 23 15 17 2 24 15 19 1 25 16 18 2 26 16 20 1 27 17 21 1 28 18 22 1 29 19 23 2 30 19 31 1 31 20 32 1 32 20 33 1 33 20 34 1 34 21 25 2 35 21 35 1 36 22 24 2 37 22 36 1 38 23 25 1 39 24 37 1 40 25 38 1 41 26 27 1 42 26 39 1 43 26 40 1 @SUBSTRUCTURE 1 noname 1