@MOLECULE 76963375 53 55 1 SMALL USER_CHARGES @ATOM 1 F1 -0.3189 -3.2977 1.7172 F 1 noname -0.1658 2 N1 5.0534 -1.9421 -2.8032 N.3 1 noname -0.1238 3 N2 1.9736 2.0315 -1.0831 N.2 1 noname -0.2557 4 N3 5.9628 -3.6797 -3.8110 N.2 1 noname -0.2630 5 N4 8.3575 -8.4658 -6.5725 N.3 1 noname -0.0541 6 N5 5.5830 -3.7846 -1.6146 N.3 1 noname -0.1330 7 N6 7.3366 -7.9862 -8.4510 N.2 1 noname -0.2472 8 C1 3.5781 0.3489 -0.2054 C.3 1 noname 0.0632 9 C2 4.1464 -0.0576 -1.5892 C.3 1 noname -0.0277 10 C3 4.7042 -1.4809 -1.5456 C.3 1 noname 0.0033 11 C4 2.5080 -0.5946 0.3139 C.2 1 noname -0.0540 12 C5 3.0648 1.7495 -0.2780 C.2 1 noname 0.0037 13 C6 2.7395 -1.3396 1.5281 C.2 1 noname -0.0382 14 C7 1.2667 -0.8023 -0.3928 C.2 1 noname -0.0382 15 C8 3.6429 2.8141 0.4919 C.2 1 noname -0.0274 16 C9 6.9482 -5.2754 -5.0248 C.3 1 noname -0.0281 17 C10 7.6677 -6.6294 -5.0672 C.3 1 noname 0.0241 18 C11 6.4654 -4.9278 -3.6373 C.3 1 noname 0.0422 19 C12 5.5361 -3.1382 -2.7530 C.2 1 noname -0.1404 20 C13 1.7834 -2.2762 2.0217 C.2 1 noname -0.0073 21 C14 0.2806 -1.7225 0.0733 C.2 1 noname -0.0073 22 C15 3.0452 4.0985 0.3808 C.2 1 noname -0.0429 23 C16 0.5638 -2.4486 1.2786 C.2 1 noname 0.0224 24 C17 7.6878 -7.3239 -6.3786 C.2 1 noname -0.0718 25 C18 1.3593 3.2570 -1.2124 C.2 1 noname -0.0046 26 C19 1.9114 4.3220 -0.4566 C.2 1 noname -0.0339 27 C20 7.0446 -7.0120 -7.5831 C.2 1 noname 0.0017 28 C21 8.1384 -8.8682 -7.8313 C.2 1 noname -0.0634 29 H1 4.4581 0.3281 0.4482 H 1 noname 0.0418 30 H2 3.3561 0.0002 -2.3377 H 1 noname 0.0290 31 H3 4.9245 0.6363 -1.9074 H 1 noname 0.0290 32 H4 3.9627 -2.1485 -1.1068 H 1 noname 0.0433 33 H5 5.5599 -1.5320 -0.8724 H 1 noname 0.0433 34 H6 5.7092 -1.3450 -3.1960 H 1 noname 0.1306 35 H7 3.6066 -1.1932 2.0451 H 1 noname 0.0626 36 H8 1.0896 -0.2770 -1.2490 H 1 noname 0.0626 37 H9 4.4503 2.6550 1.0945 H 1 noname 0.0641 38 H10 6.1012 -5.2925 -5.7106 H 1 noname 0.0289 39 H11 7.5998 -4.4892 -5.4061 H 1 noname 0.0289 40 H12 7.2422 -7.2907 -4.3124 H 1 noname 0.0330 41 H13 8.6914 -6.5245 -4.7079 H 1 noname 0.0330 42 H14 5.6618 -5.6066 -3.3515 H 1 noname 0.0515 43 H15 7.2577 -4.9190 -2.8887 H 1 noname 0.0515 44 H16 1.9591 -2.8071 2.8747 H 1 noname 0.0653 45 H17 -0.5947 -1.8594 -0.4323 H 1 noname 0.0653 46 H18 3.4351 4.8778 0.9112 H 1 noname 0.0623 47 H19 0.5505 3.3915 -1.8192 H 1 noname 0.0839 48 H20 1.4964 5.2521 -0.5116 H 1 noname 0.0638 49 H21 8.9061 -8.9227 -5.9159 H 1 noname 0.1534 50 H22 6.4622 -6.1945 -7.7643 H 1 noname 0.0856 51 H23 5.5047 -4.7372 -1.7801 H 1 noname 0.1267 52 H24 4.8518 -3.4939 -1.0473 H 1 noname 0.1267 53 H25 8.5213 -9.7138 -8.2541 H 1 noname 0.1013 @BOND 1 1 23 1 2 2 10 1 3 2 19 1 4 2 34 1 5 3 12 1 6 3 25 2 7 4 18 1 8 4 19 2 9 5 24 1 10 5 28 1 11 5 49 1 12 6 19 1 13 6 51 1 14 6 52 1 15 7 27 1 16 7 28 2 17 8 9 1 18 8 11 1 19 8 12 1 20 8 29 1 21 9 10 1 22 9 30 1 23 9 31 1 24 10 32 1 25 10 33 1 26 11 13 2 27 11 14 1 28 12 15 2 29 13 20 1 30 13 35 1 31 14 21 2 32 14 36 1 33 15 22 1 34 15 37 1 35 16 17 1 36 16 18 1 37 16 38 1 38 16 39 1 39 17 24 1 40 17 40 1 41 17 41 1 42 18 42 1 43 18 43 1 44 20 23 2 45 20 44 1 46 21 23 1 47 21 45 1 48 22 26 2 49 22 46 1 50 24 27 2 51 25 26 1 52 25 47 1 53 26 48 1 54 27 50 1 55 28 53 1 @SUBSTRUCTURE 1 noname 1