@MOLECULE 116081 67 70 1 SMALL USER_CHARGES @ATOM 1 F1 3.6234 -1.7574 3.3937 F 1 noname -0.1661 2 C1 3.1301 -0.8249 2.5180 C.3 1 noname 0.4168 3 F2 3.8354 0.3434 2.6492 F 1 noname -0.1661 4 F3 3.2543 -1.2921 1.2350 F 1 noname -0.1661 5 C2 1.7214 -0.5786 2.8119 C.2 1 noname 0.0384 6 C3 1.3039 -0.0852 4.0854 C.2 1 noname 0.0328 7 C4 0.7099 -0.8206 1.8411 C.2 1 noname 0.0169 8 C5 2.3142 0.3236 5.0772 C.2 1 noname 0.0256 9 C6 -0.0557 0.1499 4.4491 C.2 1 noname -0.0009 10 C7 -0.6755 -0.5840 2.1449 C.2 1 noname -0.0049 11 O1 2.6730 -0.4487 5.9922 O.2 1 noname -0.2933 12 N1 2.8935 1.6927 4.9498 N.3 1 noname -0.0650 13 C8 -1.0465 -0.0939 3.4618 C.2 1 noname -0.0143 14 C9 -1.7132 -0.8330 1.1639 C.2 1 noname 0.0475 15 C10 3.6142 2.0289 6.2110 C.3 1 noname 0.0190 16 C11 2.0543 2.7872 4.3172 C.3 1 noname 0.0190 17 N2 -2.8464 -0.0669 1.3218 N.2 1 noname -0.2228 18 C12 -1.6811 -1.8008 0.0928 C.2 1 noname 0.0401 19 C13 2.7331 2.7950 7.2522 C.3 1 noname 0.0118 20 C14 1.5506 3.9109 5.2671 C.3 1 noname 0.0118 21 C15 -3.9691 -0.1785 0.5565 C.2 1 noname 0.0453 22 C16 -0.7047 -2.6302 -0.2497 C.1 1 noname -0.0101 23 C17 -2.8537 -1.9011 -0.6810 C.2 1 noname 0.0369 24 N3 1.5148 3.4598 6.6844 N.3 1 noname -0.2983 25 N4 -3.9379 -1.1141 -0.4350 N.2 1 noname -0.2314 26 C18 0.1646 -3.3946 -0.5916 C.1 1 noname -0.0269 27 C19 -2.9084 -2.8704 -1.7714 C.3 1 noname 0.0467 28 C20 1.1253 4.5779 7.5420 C.3 1 noname 0.0041 29 C21 1.1350 -4.2304 -0.9551 C.2 1 noname -0.0258 30 C22 -4.0468 -3.8605 -1.5170 C.3 1 noname -0.0597 31 C23 0.8148 4.0587 8.9474 C.3 1 noname -0.0498 32 C24 2.2714 5.5890 7.6136 C.3 1 noname -0.0498 33 C25 2.4301 -4.1261 -0.3574 C.2 1 noname 0.0129 34 C26 0.9129 -5.2488 -1.9417 C.2 1 noname -0.0243 35 N5 3.3998 -5.0202 -0.7693 N.2 1 noname -0.2633 36 C27 1.9294 -6.1612 -2.3515 C.2 1 noname -0.0315 37 C28 3.1938 -6.0027 -1.7181 C.2 1 noname 0.0173 38 N6 4.2023 -6.8210 -2.0479 N.3 1 noname -0.1209 39 H1 0.9986 -1.1901 0.8571 H 1 noname 0.0636 40 H2 -0.3274 0.5027 5.4441 H 1 noname 0.0631 41 H3 -2.0899 0.0947 3.7144 H 1 noname 0.0629 42 H4 3.8638 1.0663 6.6574 H 1 noname 0.0449 43 H5 4.4082 2.7113 5.9078 H 1 noname 0.0449 44 H6 2.7235 3.2760 3.6091 H 1 noname 0.0449 45 H7 1.1591 2.2788 3.9592 H 1 noname 0.0449 46 H8 2.3442 2.0432 7.9390 H 1 noname 0.0444 47 H9 3.3451 3.6139 7.6302 H 1 noname 0.0444 48 H10 2.2890 4.7121 5.2354 H 1 noname 0.0444 49 H11 0.5135 4.1147 5.0005 H 1 noname 0.0444 50 H12 -4.8452 0.4469 0.7281 H 1 noname 0.1061 51 H13 -3.1608 -2.3013 -2.6661 H 1 noname 0.0329 52 H14 -1.9720 -3.4265 -1.7253 H 1 noname 0.0329 53 H15 0.2403 5.0304 7.0947 H 1 noname 0.0461 54 H16 -4.1882 -3.9835 -0.4432 H 1 noname 0.0234 55 H17 -4.9656 -3.4801 -1.9633 H 1 noname 0.0234 56 H18 -3.7976 -4.8232 -1.9633 H 1 noname 0.0234 57 H19 0.8163 2.9688 8.9406 H 1 noname 0.0246 58 H20 1.5725 4.4188 9.6434 H 1 noname 0.0246 59 H21 -0.1656 4.4188 9.2593 H 1 noname 0.0246 60 H22 2.5075 5.7974 8.6571 H 1 noname 0.0246 61 H23 3.1504 5.1777 7.1173 H 1 noname 0.0246 62 H24 1.9728 6.5124 7.1173 H 1 noname 0.0246 63 H25 2.6737 -3.3791 0.3981 H 1 noname 0.0853 64 H26 -0.0723 -5.3331 -2.4005 H 1 noname 0.0637 65 H27 1.7510 -6.9314 -3.1019 H 1 noname 0.0656 66 H28 4.0313 -7.8086 -2.1721 H 1 noname 0.1257 67 H29 5.1335 -6.4502 -2.1721 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 2 11 8 12 1 12 9 13 2 13 10 14 1 14 10 13 1 15 12 15 1 16 12 16 1 17 14 17 2 18 14 18 1 19 15 19 1 20 16 20 1 21 17 21 1 22 18 22 1 23 18 23 2 24 19 24 1 25 20 24 1 26 21 25 2 27 22 26 3 28 23 27 1 29 23 25 1 30 24 28 1 31 26 29 1 32 27 30 1 33 28 31 1 34 28 32 1 35 29 33 2 36 29 34 1 37 33 35 1 38 34 36 2 39 35 37 2 40 36 37 1 41 37 38 1 42 7 39 1 43 9 40 1 44 13 41 1 45 15 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 20 49 1 53 21 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 30 54 1 58 30 55 1 59 30 56 1 60 31 57 1 61 31 58 1 62 31 59 1 63 32 60 1 64 32 61 1 65 32 62 1 66 33 63 1 67 34 64 1 68 36 65 1 69 38 66 1 70 38 67 1 @SUBSTRUCTURE 1 noname 1