@MOLECULE 136463 48 52 1 SMALL USER_CHARGES @ATOM 1 F1 1.2397 0.2934 7.3196 F 1 noname -0.1559 2 C1 1.7500 0.9478 6.3177 C.2 1 noname 0.0766 3 C2 2.9874 1.6575 6.4513 C.2 1 noname 0.0857 4 C3 1.1015 0.9815 5.0619 C.2 1 noname 0.0207 5 C4 3.6125 2.3633 5.3745 C.2 1 noname 0.0766 6 C5 3.5479 1.8683 7.7189 C.2 1 noname 0.0948 7 C6 1.7008 1.7151 3.9762 C.2 1 noname 0.0067 8 F2 4.7573 2.9588 5.5402 F 1 noname -0.1559 9 C7 2.9540 2.3947 4.1325 C.2 1 noname 0.0207 10 N1 4.7740 2.3658 7.9588 N.2 1 noname -0.2579 11 N2 2.8517 1.8597 8.8636 N.2 1 noname -0.1837 12 C8 1.0589 1.7619 2.7050 C.2 1 noname 0.0615 13 N3 4.8181 2.7218 9.1939 N.3 1 noname 0.0048 14 C9 3.6479 2.4235 9.7778 C.2 1 noname -0.0091 15 C10 1.5212 2.3530 1.5265 C.2 1 noname 0.0232 16 C11 -0.1734 1.2259 2.3100 C.2 1 noname 0.0444 17 N4 2.6803 2.9824 1.2263 N.2 1 noname -0.1909 18 N5 0.5912 2.2019 0.5631 N.3 1 noname -0.0567 19 N6 -0.3996 1.5289 1.0171 N.2 1 noname -0.2970 20 C12 2.9125 3.4678 -0.0434 C.2 1 noname 0.0801 21 C13 0.7117 2.6896 -0.7107 C.2 1 noname -0.0350 22 N7 4.1137 4.1097 -0.2395 N.3 1 noname -0.0698 23 C14 1.9153 3.3500 -1.0550 C.2 1 noname 0.0214 24 C15 4.7929 4.8609 0.7370 C.2 1 noname 0.1401 25 C16 4.9718 3.9854 -1.3526 C.3 1 noname 0.0523 26 O1 4.3923 5.8158 1.4370 O.2 1 noname -0.2293 27 O2 6.0665 4.2244 0.7016 O.3 1 noname -0.1849 28 C17 4.8618 5.2383 -2.2239 C.3 1 noname -0.0281 29 C18 6.3404 3.9553 -0.6743 C.3 1 noname 0.0746 30 C19 5.7923 5.1035 -3.4309 C.3 1 noname -0.0612 31 C20 3.4191 5.3981 -2.7075 C.3 1 noname -0.0612 32 H1 0.1575 0.4520 4.9332 H 1 noname 0.0660 33 H2 3.4081 2.9376 3.3035 H 1 noname 0.0660 34 H3 5.6222 3.1550 9.6251 H 1 noname 0.1766 35 H4 3.3876 2.6082 10.8200 H 1 noname 0.1028 36 H5 -0.8639 0.6501 2.9262 H 1 noname 0.0864 37 H6 -0.1094 2.5586 -1.4154 H 1 noname 0.0815 38 H7 2.0677 3.7510 -2.0570 H 1 noname 0.0670 39 H8 4.7120 3.1113 -1.9497 H 1 noname 0.0504 40 H9 5.1484 6.1131 -1.6401 H 1 noname 0.0314 41 H10 6.7351 2.9405 -0.7235 H 1 noname 0.0590 42 H11 6.9353 4.7900 -1.0453 H 1 noname 0.0590 43 H12 5.9580 4.0478 -3.6458 H 1 noname 0.0234 44 H13 5.3361 5.5833 -4.2967 H 1 noname 0.0234 45 H14 6.7458 5.5833 -3.2100 H 1 noname 0.0234 46 H15 2.7536 5.4719 -1.8474 H 1 noname 0.0234 47 H16 3.3359 6.3028 -3.3098 H 1 noname 0.0234 48 H17 3.1399 4.5336 -3.3098 H 1 noname 0.0234 @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 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 10 13 1 14 11 14 2 15 12 15 2 16 12 16 1 17 13 14 1 18 15 17 1 19 15 18 1 20 16 19 2 21 17 20 2 22 18 21 1 23 18 19 1 24 20 22 1 25 20 23 1 26 21 23 2 27 22 24 1 28 25 22 1 29 24 26 2 30 24 27 1 31 25 28 1 32 25 29 1 33 27 29 1 34 28 30 1 35 28 31 1 36 4 32 1 37 9 33 1 38 13 34 1 39 14 35 1 40 16 36 1 41 21 37 1 42 23 38 1 43 25 39 1 44 28 40 1 45 29 41 1 46 29 42 1 47 30 43 1 48 30 44 1 49 30 45 1 50 31 46 1 51 31 47 1 52 31 48 1 @SUBSTRUCTURE 1 noname 1