@MOLECULE 116121 63 67 1 SMALL USER_CHARGES @ATOM 1 F1 2.4144 0.8273 -1.0516 F 1 noname -0.1568 2 C1 1.3845 0.9395 -0.2646 C.2 1 noname 0.0676 3 C2 1.1871 2.1021 0.5417 C.2 1 noname 0.0465 4 C3 0.4082 -0.0899 -0.1708 C.2 1 noname 0.0321 5 C4 2.0835 3.2509 0.3967 C.2 1 noname 0.0324 6 C5 0.1028 2.2820 1.4505 C.2 1 noname 0.0037 7 C6 -0.7197 0.0450 0.7088 C.2 1 noname -0.0001 8 O1 3.0167 3.4627 1.2009 O.2 1 noname -0.2913 9 N1 1.8247 4.1551 -0.7610 N.3 1 noname -0.0633 10 C7 -0.8578 1.2408 1.5216 C.2 1 noname -0.0216 11 C8 -1.7237 -0.9959 0.8117 C.2 1 noname 0.0476 12 C9 2.6443 5.3841 -0.5841 C.3 1 noname 0.0190 13 C10 0.4066 4.3377 -1.2568 C.3 1 noname 0.0190 14 N2 -2.9753 -0.5519 1.1699 N.2 1 noname -0.2222 15 C11 -1.5294 -2.4106 0.6066 C.2 1 noname 0.0406 16 C12 1.9161 6.4394 0.2866 C.3 1 noname 0.0121 17 C13 -0.2899 5.6679 -0.8720 C.3 1 noname 0.0121 18 C14 -4.0524 -1.3602 1.3807 C.2 1 noname 0.0454 19 C15 -0.4257 -3.0521 0.2552 C.1 1 noname -0.0101 20 C16 -2.6524 -3.2266 0.8326 C.2 1 noname 0.0370 21 N3 0.3968 6.3907 0.2430 N.3 1 noname -0.2932 22 N4 -3.8505 -2.6982 1.2074 N.2 1 noname -0.2309 23 C17 0.5597 -3.6711 -0.0635 C.1 1 noname -0.0269 24 C18 -2.5312 -4.6715 0.6619 C.3 1 noname 0.0467 25 C19 -0.3225 7.6892 0.3948 C.3 1 noname 0.0566 26 C20 1.6559 -4.3378 -0.4149 C.2 1 noname -0.0258 27 C21 -2.8577 -5.3704 1.9832 C.3 1 noname -0.0597 28 C22 0.0818 8.5674 1.5775 C.3 1 noname 0.0646 29 C23 0.1342 8.8719 -0.4716 C.3 1 noname 0.0646 30 C24 2.8337 -3.6240 -0.7989 C.2 1 noname 0.0129 31 C25 1.6891 -5.7723 -0.4171 C.2 1 noname -0.0243 32 O2 0.7325 9.4766 0.6794 O.3 1 noname -0.3778 33 N5 3.9446 -4.3654 -1.1530 N.2 1 noname -0.2633 34 C26 2.8477 -6.5170 -0.7865 C.2 1 noname -0.0315 35 C27 3.9846 -5.7461 -1.1578 C.2 1 noname 0.0173 36 N6 5.1140 -6.3706 -1.5186 N.3 1 noname -0.1209 37 H1 0.5250 -0.9882 -0.7771 H 1 noname 0.0660 38 H2 0.0121 3.1777 2.0650 H 1 noname 0.0631 39 H3 -1.7021 1.3594 2.2008 H 1 noname 0.0629 40 H4 3.5284 5.0683 -0.0303 H 1 noname 0.0449 41 H5 2.7496 5.8109 -1.5816 H 1 noname 0.0449 42 H6 0.4910 4.3509 -2.3434 H 1 noname 0.0449 43 H7 -0.1643 3.5508 -0.7640 H 1 noname 0.0449 44 H8 2.1779 6.2055 1.3186 H 1 noname 0.0444 45 H9 2.1811 7.4084 -0.1366 H 1 noname 0.0444 46 H10 -0.2055 6.3262 -1.7366 H 1 noname 0.0444 47 H11 -1.2728 5.4043 -0.4816 H 1 noname 0.0444 48 H12 -5.0227 -0.9583 1.6722 H 1 noname 0.1061 49 H13 -3.2992 -4.9537 -0.0584 H 1 noname 0.0329 50 H14 -1.4807 -4.8601 0.4405 H 1 noname 0.0329 51 H15 -1.3000 7.2177 0.2932 H 1 noname 0.0515 52 H16 -2.8226 -6.4505 1.8413 H 1 noname 0.0234 53 H17 -2.1275 -5.0792 2.7383 H 1 noname 0.0234 54 H18 -3.8555 -5.0792 2.3113 H 1 noname 0.0234 55 H19 -0.7855 9.0474 2.0308 H 1 noname 0.0583 56 H20 0.8209 8.0713 2.2065 H 1 noname 0.0583 57 H21 0.9073 8.5732 -1.1797 H 1 noname 0.0583 58 H22 -0.7122 9.4701 -0.8091 H 1 noname 0.0583 59 H23 2.8838 -2.5354 -0.8213 H 1 noname 0.0853 60 H24 0.7938 -6.3212 -0.1250 H 1 noname 0.0637 61 H25 2.8633 -7.6068 -0.7852 H 1 noname 0.0656 62 H26 5.1163 -7.3715 -1.6545 H 1 noname 0.1257 63 H27 5.9629 -5.8405 -1.6545 H 1 noname 0.1257 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 26 31 1 34 28 32 1 35 29 32 1 36 30 33 1 37 31 34 2 38 33 35 2 39 34 35 1 40 35 36 1 41 4 37 1 42 6 38 1 43 10 39 1 44 12 40 1 45 12 41 1 46 13 42 1 47 13 43 1 48 16 44 1 49 16 45 1 50 17 46 1 51 17 47 1 52 18 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 27 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 31 60 1 65 34 61 1 66 36 62 1 67 36 63 1 @SUBSTRUCTURE 1 noname 1