@MOLECULE 116146 70 74 1 SMALL USER_CHARGES @ATOM 1 F1 2.4888 1.0034 -2.0577 F 1 noname -0.1548 2 C1 1.2159 1.2444 -2.1776 C.2 1 noname 0.0796 3 C2 0.5460 2.1651 -1.3108 C.2 1 noname 0.0913 4 C3 0.4313 0.6042 -3.1753 C.2 1 noname 0.0265 5 C4 -0.8498 2.4464 -1.3562 C.2 1 noname 0.0796 6 C5 1.2984 2.9509 -0.3318 C.2 1 noname 0.0481 7 C6 -0.9811 0.8863 -3.2787 C.2 1 noname 0.0121 8 F2 -1.4047 3.2674 -0.5131 F 1 noname -0.1548 9 C7 -1.6075 1.7933 -2.3595 C.2 1 noname 0.0265 10 O1 1.3215 2.6343 0.8772 O.2 1 noname -0.2877 11 N1 2.0373 4.1465 -0.8364 N.3 1 noname -0.0604 12 C8 -1.7933 0.2738 -4.3081 C.2 1 noname 0.0478 13 C9 2.5192 4.9022 0.3608 C.3 1 noname 0.0190 14 C10 1.4519 4.9391 -1.9865 C.3 1 noname 0.0190 15 N2 -2.8929 1.0166 -4.7213 N.2 1 noname -0.2213 16 C11 -1.5879 -1.0154 -4.9151 C.2 1 noname 0.0415 17 C12 1.5508 6.0342 0.8068 C.3 1 noname 0.0121 18 C13 0.7868 6.2872 -1.5897 C.3 1 noname 0.0121 19 C14 -3.7970 0.5844 -5.6318 C.2 1 noname 0.0456 20 C15 -0.6127 -1.8743 -4.6947 C.1 1 noname -0.0100 21 C16 -2.5533 -1.4473 -5.8627 C.2 1 noname 0.0371 22 N3 0.4063 6.2953 -0.1448 N.3 1 noname -0.2929 23 N4 -3.6103 -0.6453 -6.1789 N.2 1 noname -0.2300 24 C17 0.2614 -2.6739 -4.5235 C.1 1 noname -0.0269 25 C18 -2.4141 -2.7534 -6.5003 C.3 1 noname 0.0467 26 C19 -0.0717 7.6760 0.0225 C.3 1 noname 0.0638 27 C20 1.2160 -3.5504 -4.3393 C.2 1 noname -0.0258 28 C21 -3.6396 -3.6110 -6.1788 C.3 1 noname -0.0597 29 C22 -0.6197 8.1500 1.3035 C.2 1 noname 0.0892 30 C23 2.3820 -3.1880 -3.5987 C.2 1 noname 0.0129 31 C24 1.1190 -4.8814 -4.8643 C.2 1 noname -0.0243 32 O2 -1.9452 8.4014 1.5202 O.3 1 noname -0.3624 33 N5 0.1024 8.5095 2.3861 N.2 1 noname -0.1864 34 N6 3.3589 -4.1457 -3.4237 N.2 1 noname -0.2633 35 C25 2.1451 -5.8574 -4.6700 C.2 1 noname -0.0315 36 C26 -2.0455 8.9001 2.7704 C.2 1 noname 0.0587 37 C27 -0.7547 8.9719 3.3120 C.2 1 noname 0.0498 38 C28 3.2781 -5.4304 -3.9208 C.2 1 noname 0.0173 39 C29 -3.2810 9.2953 3.4405 C.3 1 noname 0.0521 40 C30 -0.4045 9.4608 4.6424 C.3 1 noname 0.0445 41 N7 4.2815 -6.2893 -3.6949 N.3 1 noname -0.1209 42 H1 0.9098 -0.0989 -3.8571 H 1 noname 0.0660 43 H2 -2.6777 1.9895 -2.4246 H 1 noname 0.0660 44 H3 2.5404 4.1721 1.1700 H 1 noname 0.0449 45 H4 3.4410 5.3875 0.0403 H 1 noname 0.0449 46 H5 2.3044 5.1969 -2.6149 H 1 noname 0.0449 47 H6 0.6521 4.3135 -2.3827 H 1 noname 0.0449 48 H7 1.0813 5.6881 1.7276 H 1 noname 0.0444 49 H8 2.1363 6.9536 0.8059 H 1 noname 0.0444 50 H9 1.5441 7.0635 -1.6998 H 1 noname 0.0444 51 H10 -0.1503 6.3577 -2.1420 H 1 noname 0.0444 52 H11 -4.6467 1.2057 -5.9149 H 1 noname 0.1061 53 H12 -2.4167 -2.5646 -7.5738 H 1 noname 0.0329 54 H13 -1.5501 -3.2250 -6.0320 H 1 noname 0.0329 55 H14 0.8189 8.2860 -0.1285 H 1 noname 0.0519 56 H15 -0.9093 7.7534 -0.6707 H 1 noname 0.0519 57 H16 -3.7537 -3.6909 -5.0978 H 1 noname 0.0234 58 H17 -4.5294 -3.1475 -6.6048 H 1 noname 0.0234 59 H18 -3.5088 -4.6058 -6.6048 H 1 noname 0.0234 60 H19 2.5243 -2.1947 -3.1730 H 1 noname 0.0853 61 H20 0.2320 -5.1617 -5.4324 H 1 noname 0.0637 62 H21 2.0681 -6.8685 -5.0699 H 1 noname 0.0656 63 H22 -3.1392 9.2500 4.5203 H 1 noname 0.0301 64 H23 -3.5420 10.3132 3.1507 H 1 noname 0.0301 65 H24 -4.0842 8.6178 3.1507 H 1 noname 0.0301 66 H25 -0.2298 8.6142 5.3063 H 1 noname 0.0296 67 H26 0.4995 10.0666 4.5805 H 1 noname 0.0296 68 H27 -1.2219 10.0666 5.0336 H 1 noname 0.0296 69 H28 4.0908 -7.2775 -3.6098 H 1 noname 0.1257 70 H29 5.2285 -5.9486 -3.6098 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 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 2 33 27 31 1 34 29 32 1 35 29 33 2 36 30 34 1 37 31 35 2 38 32 36 1 39 33 37 1 40 34 38 2 41 35 38 1 42 36 39 1 43 36 37 2 44 37 40 1 45 38 41 1 46 4 42 1 47 9 43 1 48 13 44 1 49 13 45 1 50 14 46 1 51 14 47 1 52 17 48 1 53 17 49 1 54 18 50 1 55 18 51 1 56 19 52 1 57 25 53 1 58 25 54 1 59 26 55 1 60 26 56 1 61 28 57 1 62 28 58 1 63 28 59 1 64 30 60 1 65 31 61 1 66 35 62 1 67 39 63 1 68 39 64 1 69 39 65 1 70 40 66 1 71 40 67 1 72 40 68 1 73 41 69 1 74 41 70 1 @SUBSTRUCTURE 1 noname 1