@MOLECULE 116067 72 76 1 SMALL USER_CHARGES @ATOM 1 F1 -3.1550 0.8580 0.0567 F 1 noname -0.1548 2 C1 -2.2720 1.1457 -0.8545 C.2 1 noname 0.0796 3 C2 -2.0253 2.4949 -1.2533 C.2 1 noname 0.0913 4 C3 -1.5143 0.1352 -1.4934 C.2 1 noname 0.0265 5 C4 -1.1041 2.8958 -2.2616 C.2 1 noname 0.0796 6 C5 -2.6975 3.5939 -0.5666 C.2 1 noname 0.0481 7 C6 -0.5452 0.5014 -2.5023 C.2 1 noname 0.0121 8 F2 -0.9556 4.1458 -2.5901 F 1 noname -0.1548 9 C7 -0.3590 1.8734 -2.8885 C.2 1 noname 0.0265 10 O1 -3.6729 4.1903 -1.0721 O.2 1 noname -0.2877 11 N1 -2.1531 3.9660 0.7758 N.3 1 noname -0.0604 12 C8 0.2703 -0.5026 -3.1502 C.2 1 noname 0.0478 13 C9 -2.7934 5.2386 1.2076 C.3 1 noname 0.0190 14 C10 -0.6617 3.8729 1.0230 C.3 1 noname 0.0190 15 N2 1.5164 -0.0664 -3.5862 N.2 1 noname -0.2213 16 C11 -0.0836 -1.8801 -3.3958 C.2 1 noname 0.0415 17 C12 -2.1090 6.4897 0.5933 C.3 1 noname 0.0119 18 C13 0.1429 5.2011 0.8796 C.3 1 noname 0.0119 19 C14 2.3870 -0.8617 -4.2611 C.2 1 noname 0.0456 20 C15 -1.1918 -2.5017 -3.0495 C.1 1 noname -0.0099 21 C16 0.8421 -2.6899 -4.1086 C.2 1 noname 0.0371 22 N3 -0.6294 6.3748 0.3422 N.3 1 noname -0.2975 23 N4 2.0263 -2.1541 -4.5166 N.2 1 noname -0.2300 24 C17 -2.1884 -3.0954 -2.7464 C.1 1 noname -0.0268 25 C18 0.5261 -4.0850 -4.4013 C.3 1 noname 0.0467 26 C19 0.1376 7.6421 0.5349 C.3 1 noname 0.0141 27 C20 -3.2626 -3.7624 -2.4290 C.2 1 noname -0.0250 28 C21 1.5784 -4.9916 -3.7598 C.3 1 noname -0.0597 29 C22 -0.1682 8.7386 -0.5366 C.3 1 noname -0.0138 30 C23 0.1979 8.2178 1.9934 C.3 1 noname -0.0138 31 C24 -4.4472 -3.0580 -2.0706 C.2 1 noname 0.0133 32 C25 -3.3051 -5.1864 -2.4225 C.2 1 noname -0.0239 33 C26 0.7439 9.9838 -0.3128 C.3 1 noname 0.0482 34 C27 1.1436 9.4525 2.0199 C.3 1 noname 0.0482 35 N5 -5.5740 -3.7840 -1.7326 N.2 1 noname -0.2618 36 C28 -4.4761 -5.9295 -2.0711 C.2 1 noname -0.0301 37 O2 0.7035 10.4521 1.0643 O.3 1 noname -0.3811 38 C29 -5.6265 -5.1582 -1.7206 C.2 1 noname 0.0185 39 N6 -6.7641 -5.7779 -1.3777 N.3 1 noname -0.1129 40 C30 -7.1231 -5.4090 -0.0651 C.3 1 noname -0.0101 41 H1 -1.6742 -0.9060 -1.2135 H 1 noname 0.0660 42 H2 0.3560 2.1417 -3.6662 H 1 noname 0.0660 43 H3 -3.8060 5.2022 0.8056 H 1 noname 0.0449 44 H4 -2.6363 5.2888 2.2850 H 1 noname 0.0449 45 H5 -0.5717 3.5802 2.0691 H 1 noname 0.0449 46 H6 -0.2913 3.2128 0.2386 H 1 noname 0.0449 47 H7 -2.5491 6.6176 -0.3957 H 1 noname 0.0444 48 H8 -2.2034 7.2798 1.3382 H 1 noname 0.0444 49 H9 0.4258 5.4950 1.8904 H 1 noname 0.0444 50 H10 0.9127 5.0103 0.1319 H 1 noname 0.0444 51 H11 3.3509 -0.4727 -4.5895 H 1 noname 0.1061 52 H12 -0.4257 -4.2862 -3.9097 H 1 noname 0.0329 53 H13 0.6144 -4.1919 -5.4824 H 1 noname 0.0329 54 H14 1.1340 7.2437 0.3437 H 1 noname 0.0468 55 H15 1.5018 -4.9257 -2.6745 H 1 noname 0.0234 56 H16 1.4105 -6.0218 -4.0739 H 1 noname 0.0234 57 H17 2.5724 -4.6733 -4.0739 H 1 noname 0.0234 58 H18 0.1120 8.3179 -1.5024 H 1 noname 0.0306 59 H19 -1.1923 9.0684 -0.3622 H 1 noname 0.0306 60 H20 -0.8006 8.5838 2.2324 H 1 noname 0.0306 61 H21 0.6626 7.4546 2.6176 H 1 noname 0.0306 62 H22 -4.4913 -1.9690 -2.0552 H 1 noname 0.0853 63 H23 -2.4022 -5.7312 -2.6984 H 1 noname 0.0637 64 H24 1.7748 9.6670 -0.4714 H 1 noname 0.0566 65 H25 0.3291 10.8030 -0.9001 H 1 noname 0.0566 66 H26 1.0454 9.9255 2.9970 H 1 noname 0.0566 67 H27 2.1229 9.1288 1.6671 H 1 noname 0.0566 68 H28 -4.4909 -7.0194 -2.0706 H 1 noname 0.0656 69 H29 -7.2590 -6.4064 -1.9943 H 1 noname 0.1292 70 H30 -7.2865 -6.3058 0.5325 H 1 noname 0.0396 71 H31 -6.3217 -4.8180 0.3783 H 1 noname 0.0396 72 H32 -8.0386 -4.8180 -0.0913 H 1 noname 0.0396 @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 26 30 1 33 27 31 2 34 27 32 1 35 29 33 1 36 30 34 1 37 31 35 1 38 32 36 2 39 33 37 1 40 34 37 1 41 35 38 2 42 36 38 1 43 38 39 1 44 39 40 1 45 4 41 1 46 9 42 1 47 13 43 1 48 13 44 1 49 14 45 1 50 14 46 1 51 17 47 1 52 17 48 1 53 18 49 1 54 18 50 1 55 19 51 1 56 25 52 1 57 25 53 1 58 26 54 1 59 28 55 1 60 28 56 1 61 28 57 1 62 29 58 1 63 29 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 32 63 1 68 33 64 1 69 33 65 1 70 34 66 1 71 34 67 1 72 36 68 1 73 39 69 1 74 40 70 1 75 40 71 1 76 40 72 1 @SUBSTRUCTURE 1 noname 1