@MOLECULE 116109 75 79 1 SMALL USER_CHARGES @ATOM 1 F1 0.8392 0.1075 -1.3314 F 1 noname -0.1568 2 C1 0.0598 0.5832 -0.4046 C.2 1 noname 0.0675 3 C2 0.3281 1.8447 0.2051 C.2 1 noname 0.0465 4 C3 -1.0840 -0.1379 0.0307 C.2 1 noname 0.0321 5 C4 1.4909 2.6272 -0.2548 C.2 1 noname 0.0318 6 C5 -0.4746 2.3858 1.2520 C.2 1 noname 0.0036 7 C6 -1.9352 0.3896 1.0669 C.2 1 noname -0.0001 8 O1 2.6073 2.4445 0.2770 O.2 1 noname -0.2914 9 N1 1.3503 3.6387 -1.3518 N.3 1 noname -0.0650 10 C7 -1.6211 1.6605 1.6790 C.2 1 noname -0.0217 11 C8 -3.1118 -0.3433 1.4782 C.2 1 noname 0.0476 12 C9 2.3456 4.7373 -1.2058 C.3 1 noname 0.0076 13 C10 0.0088 4.1271 -1.8150 C.3 1 noname 0.0076 14 N2 -4.1588 0.4420 1.9110 N.2 1 noname -0.2222 15 C11 -3.2808 -1.7713 1.4639 C.2 1 noname 0.0406 16 C12 1.9078 5.8504 -0.2108 C.3 1 noname -0.0241 17 C13 -0.6371 5.1989 -0.8959 C.3 1 noname -0.0241 18 C14 -5.3580 -0.0453 2.3329 C.2 1 noname 0.0454 19 C15 -2.4113 -2.7029 1.1023 C.1 1 noname -0.0101 20 C16 -4.5288 -2.2526 1.9005 C.2 1 noname 0.0370 21 C17 0.3694 6.1970 -0.2130 C.3 1 noname 0.0123 22 N3 -5.5075 -1.4028 2.3120 N.2 1 noname -0.2309 23 C18 -1.6450 -3.5772 0.7776 C.1 1 noname -0.0267 24 C19 -4.7777 -3.6912 1.9120 C.3 1 noname 0.0467 25 N4 -0.1373 6.5064 1.1645 N.3 1 noname -0.2956 26 C20 -0.7891 -4.5303 0.4169 C.2 1 noname -0.0248 27 C21 -5.0950 -4.1425 3.3391 C.3 1 noname -0.0597 28 C22 0.2449 7.8789 1.6543 C.3 1 noname 0.0222 29 C23 -0.1836 5.3682 2.1580 C.3 1 noname 0.0222 30 C24 0.4854 -4.1761 -0.1258 C.2 1 noname 0.0133 31 C25 -1.1127 -5.9192 0.5610 C.2 1 noname -0.0238 32 C26 0.5085 7.9545 3.1898 C.3 1 noname 0.0595 33 C27 1.0004 5.4352 3.1518 C.3 1 noname 0.0595 34 N5 1.3367 -5.2063 -0.4824 N.2 1 noname -0.2615 35 C28 -0.2190 -6.9653 0.1865 C.2 1 noname -0.0298 36 O2 1.1868 6.7673 3.7254 O.3 1 noname -0.3786 37 C29 1.0323 -6.5440 -0.3468 C.2 1 noname 0.0187 38 N6 1.9302 -7.4645 -0.7236 N.3 1 noname -0.1109 39 C30 3.1145 -7.2993 0.0235 C.3 1 noname -0.0014 40 C31 4.1398 -8.3503 -0.4067 C.3 1 noname -0.0522 41 H1 -1.3091 -1.0989 -0.4318 H 1 noname 0.0660 42 H2 -0.2164 3.3370 1.7175 H 1 noname 0.0631 43 H3 -2.2517 2.0737 2.4663 H 1 noname 0.0629 44 H4 3.2285 4.2636 -0.7767 H 1 noname 0.0436 45 H5 2.4004 5.2017 -2.1904 H 1 noname 0.0436 46 H6 0.2002 4.6165 -2.7699 H 1 noname 0.0436 47 H7 -0.6410 3.2531 -1.7712 H 1 noname 0.0436 48 H8 2.1186 5.4474 0.7798 H 1 noname 0.0296 49 H9 2.4147 6.7534 -0.5509 H 1 noname 0.0296 50 H10 -1.2554 5.8073 -1.5559 H 1 noname 0.0296 51 H11 -1.0968 4.6386 -0.0817 H 1 noname 0.0296 52 H12 -6.1561 0.6163 2.6696 H 1 noname 0.1061 53 H13 0.3475 7.1010 -0.8215 H 1 noname 0.0468 54 H14 -5.6739 -3.8452 1.3110 H 1 noname 0.0329 55 H15 -3.8382 -4.1603 1.6196 H 1 noname 0.0329 56 H16 -5.1046 -5.2316 3.3821 H 1 noname 0.0234 57 H17 -4.3345 -3.7587 4.0191 H 1 noname 0.0234 58 H18 -6.0720 -3.7587 3.6327 H 1 noname 0.0234 59 H19 1.1942 8.1007 1.1667 H 1 noname 0.0454 60 H20 -0.6269 8.5035 1.4594 H 1 noname 0.0454 61 H21 -1.0924 5.5170 2.7410 H 1 noname 0.0454 62 H22 -0.0534 4.4567 1.5746 H 1 noname 0.0454 63 H23 0.8015 -3.1423 -0.2649 H 1 noname 0.0853 64 H24 -2.0835 -6.1927 0.9745 H 1 noname 0.0637 65 H25 1.2096 8.7728 3.3539 H 1 noname 0.0579 66 H26 -0.4645 7.9638 3.6810 H 1 noname 0.0579 67 H27 0.7448 4.7974 3.9980 H 1 noname 0.0579 68 H28 1.9091 5.2448 2.5808 H 1 noname 0.0579 69 H29 -0.4756 -8.0185 0.3005 H 1 noname 0.0656 70 H30 1.7482 -8.1547 -1.4381 H 1 noname 0.1296 71 H31 3.4970 -6.3174 -0.2553 H 1 noname 0.0429 72 H32 2.8341 -7.5014 1.0573 H 1 noname 0.0429 73 H33 4.5851 -8.8067 0.4773 H 1 noname 0.0243 74 H34 3.6453 -9.1179 -1.0020 H 1 noname 0.0243 75 H35 4.9194 -7.8749 -1.0020 H 1 noname 0.0243 @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 33 1 36 30 34 1 37 31 35 2 38 32 36 1 39 33 36 1 40 34 37 2 41 35 37 1 42 37 38 1 43 38 39 1 44 39 40 1 45 4 41 1 46 6 42 1 47 10 43 1 48 12 44 1 49 12 45 1 50 13 46 1 51 13 47 1 52 16 48 1 53 16 49 1 54 17 50 1 55 17 51 1 56 18 52 1 57 21 53 1 58 24 54 1 59 24 55 1 60 27 56 1 61 27 57 1 62 27 58 1 63 28 59 1 64 28 60 1 65 29 61 1 66 29 62 1 67 30 63 1 68 31 64 1 69 32 65 1 70 32 66 1 71 33 67 1 72 33 68 1 73 35 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 40 73 1 78 40 74 1 79 40 75 1 @SUBSTRUCTURE 1 noname 1