@MOLECULE 116139 70 74 1 SMALL USER_CHARGES @ATOM 1 F1 2.4882 1.0050 -2.0617 F 1 noname -0.1568 2 C1 1.2145 1.2428 -2.1792 C.2 1 noname 0.0676 3 C2 0.5432 2.1587 -1.3083 C.2 1 noname 0.0465 4 C3 0.4304 0.6040 -3.1782 C.2 1 noname 0.0321 5 C4 1.2946 2.9431 -0.3275 C.2 1 noname 0.0324 6 C5 -0.8535 2.4363 -1.3510 C.2 1 noname 0.0037 7 C6 -0.9828 0.8826 -3.2788 C.2 1 noname -0.0001 8 O1 1.3201 2.6223 0.8803 O.2 1 noname -0.2913 9 N1 2.0295 4.1424 -0.8289 N.3 1 noname -0.0633 10 C7 -1.6106 1.7846 -2.3557 C.2 1 noname -0.0216 11 C8 -1.7946 0.2714 -4.3094 C.2 1 noname 0.0476 12 C9 2.5108 4.8953 0.3705 C.3 1 noname 0.0190 13 C10 1.4405 4.9375 -1.9754 C.3 1 noname 0.0190 14 N2 -2.8968 1.0127 -4.7186 N.2 1 noname -0.2222 15 C11 -1.5864 -1.0151 -4.9212 C.2 1 noname 0.0406 16 C12 1.5400 6.0231 0.8216 C.3 1 noname 0.0121 17 C13 0.7723 6.2824 -1.5731 C.3 1 noname 0.0121 18 C14 -3.8008 0.5812 -5.6295 C.2 1 noname 0.0454 19 C15 -0.6086 -1.8720 -4.7050 C.1 1 noname -0.0101 20 C16 -2.5518 -1.4463 -5.8691 C.2 1 noname 0.0370 21 N3 0.3936 6.2843 -0.1277 N.3 1 noname -0.2929 22 N4 -3.6114 -0.6461 -6.1811 N.2 1 noname -0.2309 23 C17 0.2679 -2.6698 -4.5377 C.1 1 noname -0.0269 24 C18 -2.4098 -2.7497 -6.5114 C.3 1 noname 0.0467 25 C19 -0.0880 7.6631 0.0450 C.3 1 noname 0.0638 26 C20 1.2252 -3.5443 -4.3577 C.2 1 noname -0.0258 27 C21 -3.6325 -3.6119 -6.1915 C.3 1 noname -0.0597 28 C22 -0.6357 8.1311 1.3284 C.2 1 noname 0.0892 29 C23 2.3911 -3.1813 -3.6173 C.2 1 noname 0.0129 30 C24 1.1311 -4.8737 -4.8873 C.2 1 noname -0.0243 31 O2 -1.9616 8.3781 1.5476 O.3 1 noname -0.3624 32 N5 0.0866 8.4888 2.4113 N.2 1 noname -0.1864 33 N6 3.3708 -4.1369 -3.4469 N.2 1 noname -0.2633 34 C25 2.1602 -5.8476 -4.6977 C.2 1 noname -0.0315 35 C26 -2.0618 8.8722 2.7997 C.2 1 noname 0.0587 36 C27 -0.7706 8.9455 3.3399 C.2 1 noname 0.0498 37 C28 3.2930 -5.4200 -3.9483 C.2 1 noname 0.0173 38 C29 -3.2976 9.2616 3.4727 C.3 1 noname 0.0521 39 C30 -0.4201 9.4308 4.6716 C.3 1 noname 0.0445 40 N7 4.2990 -6.2770 -3.7267 N.3 1 noname -0.1209 41 H1 0.9100 -0.0954 -3.8630 H 1 noname 0.0660 42 H2 -1.3237 3.1196 -0.6438 H 1 noname 0.0631 43 H3 -2.6815 1.9781 -2.4187 H 1 noname 0.0629 44 H4 2.5351 4.1624 1.1770 H 1 noname 0.0449 45 H5 3.4310 5.3842 0.0505 H 1 noname 0.0449 46 H6 2.2916 5.1998 -2.6039 H 1 noname 0.0449 47 H7 0.6420 4.3110 -2.3729 H 1 noname 0.0449 48 H8 1.0725 5.6724 1.7417 H 1 noname 0.0444 49 H9 2.1229 6.9441 0.8232 H 1 noname 0.0444 50 H10 1.5272 7.0611 -1.6814 H 1 noname 0.0444 51 H11 -0.1657 6.3523 -2.1240 H 1 noname 0.0444 52 H12 -4.6526 1.2011 -5.9094 H 1 noname 0.1061 53 H13 -2.4143 -2.5572 -7.5843 H 1 noname 0.0329 54 H14 -1.5440 -3.2206 -6.0459 H 1 noname 0.0329 55 H15 0.8007 8.2761 -0.1049 H 1 noname 0.0519 56 H16 -0.9267 7.7407 -0.6469 H 1 noname 0.0519 57 H17 -3.7473 -3.6928 -5.1105 H 1 noname 0.0234 58 H18 -4.5236 -3.1512 -6.6179 H 1 noname 0.0234 59 H19 -3.4979 -4.6059 -6.6179 H 1 noname 0.0234 60 H20 2.5311 -2.1891 -3.1883 H 1 noname 0.0853 61 H21 0.2442 -5.1544 -5.4553 H 1 noname 0.0637 62 H22 2.0854 -6.8574 -5.1010 H 1 noname 0.0656 63 H23 -3.1532 9.2161 4.5521 H 1 noname 0.0301 64 H24 -3.5635 10.2785 3.1842 H 1 noname 0.0301 65 H25 -4.0985 8.5808 3.1842 H 1 noname 0.0301 66 H26 -0.2459 8.5823 5.3333 H 1 noname 0.0296 67 H27 0.4844 10.0361 4.6113 H 1 noname 0.0296 68 H28 -1.2370 10.0361 5.0644 H 1 noname 0.0296 69 H29 4.1109 -7.2658 -3.6432 H 1 noname 0.1257 70 H30 5.2453 -5.9341 -3.6432 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 26 29 2 32 26 30 1 33 28 31 1 34 28 32 2 35 29 33 1 36 30 34 2 37 31 35 1 38 32 36 1 39 33 37 2 40 34 37 1 41 35 38 1 42 35 36 2 43 36 39 1 44 37 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 24 53 1 58 24 54 1 59 25 55 1 60 25 56 1 61 27 57 1 62 27 58 1 63 27 59 1 64 29 60 1 65 30 61 1 66 34 62 1 67 38 63 1 68 38 64 1 69 38 65 1 70 39 66 1 71 39 67 1 72 39 68 1 73 40 69 1 74 40 70 1 @SUBSTRUCTURE 1 noname 1