@MOLECULE 116175 74 78 1 SMALL USER_CHARGES @ATOM 1 F1 1.7389 -5.7046 -5.2376 F 1 noname -0.1568 2 C1 2.4972 -4.6551 -5.3647 C.2 1 noname 0.0676 3 C2 3.3549 -4.2052 -4.3219 C.2 1 noname 0.0465 4 C3 2.5265 -3.8783 -6.5546 C.2 1 noname 0.0321 5 C4 3.3828 -5.0925 -3.1437 C.2 1 noname 0.0320 6 C5 4.1636 -3.0185 -4.4182 C.2 1 noname 0.0036 7 C6 3.3609 -2.6996 -6.7212 C.2 1 noname -0.0001 8 O1 2.8328 -6.2149 -3.1334 O.2 1 noname -0.2914 9 N1 4.1060 -4.5563 -1.9841 N.3 1 noname -0.0646 10 C7 4.1659 -2.2804 -5.6208 C.2 1 noname -0.0217 11 C8 3.4135 -1.9059 -7.9433 C.2 1 noname 0.0476 12 C9 3.6873 -4.9020 -0.6346 C.3 1 noname 0.0105 13 C10 5.5646 -4.4243 -1.9973 C.3 1 noname 0.0105 14 N2 4.2821 -0.8229 -7.9902 N.2 1 noname -0.2222 15 C11 2.6236 -2.1431 -9.1212 C.2 1 noname 0.0406 16 C12 4.4627 -3.7823 0.0744 C.3 1 noname -0.0094 17 C13 5.7346 -3.5683 -0.7470 C.3 1 noname -0.0094 18 C14 4.4053 -0.0001 -9.0683 C.2 1 noname 0.0454 19 C15 1.7601 -3.1029 -9.2688 C.1 1 noname -0.0101 20 C16 2.7643 -1.2801 -10.2271 C.2 1 noname 0.0370 21 C17 4.9420 -4.1654 1.4678 C.3 1 noname 0.0125 22 C18 6.8897 -4.1471 0.0556 C.3 1 noname 0.0125 23 N3 3.6417 -0.2451 -10.1651 N.2 1 noname -0.2309 24 C19 1.0087 -4.0289 -9.2423 C.1 1 noname -0.0269 25 C20 1.9708 -1.4979 -11.4331 C.3 1 noname 0.0467 26 N4 6.3997 -4.3523 1.4216 N.3 1 noname -0.0276 27 C21 0.1858 -5.0472 -9.1901 C.2 1 noname -0.0258 28 C22 2.9044 -1.7360 -12.6217 C.3 1 noname -0.0597 29 C23 7.1677 -4.6644 2.4744 C.2 1 noname 0.0527 30 C24 -0.9322 -5.0245 -8.2983 C.2 1 noname 0.0129 31 C25 0.3944 -6.1424 -10.0895 C.2 1 noname -0.0243 32 O2 8.4017 -4.8015 2.3290 O.2 1 noname -0.2515 33 O3 6.6089 -4.8308 3.6920 O.3 1 noname -0.1960 34 N5 -1.7755 -6.1148 -8.3813 N.2 1 noname -0.2633 35 C26 -0.4990 -7.2469 -10.1431 C.2 1 noname -0.0315 36 C27 7.4228 -5.1616 4.8076 C.3 1 noname 0.0710 37 C28 -1.6080 -7.1891 -9.2424 C.2 1 noname 0.0173 38 C29 6.5482 -5.2917 6.0562 C.3 1 noname -0.0357 39 C30 8.1352 -6.4896 4.5432 C.3 1 noname -0.0357 40 C31 8.4619 -4.0599 5.0253 C.3 1 noname -0.0357 41 N6 -2.4999 -8.1891 -9.2301 N.3 1 noname -0.1209 42 H1 1.8826 -4.1997 -7.3732 H 1 noname 0.0660 43 H2 4.7739 -2.6792 -3.5812 H 1 noname 0.0631 44 H3 4.7879 -1.3888 -5.6996 H 1 noname 0.0629 45 H4 2.6146 -4.7311 -0.5450 H 1 noname 0.0439 46 H5 4.1080 -5.8733 -0.3743 H 1 noname 0.0439 47 H6 6.0012 -5.4083 -1.8269 H 1 noname 0.0439 48 H7 5.8504 -3.8460 -2.8760 H 1 noname 0.0439 49 H8 3.8071 -2.9164 0.1665 H 1 noname 0.0333 50 H9 5.9169 -2.5202 -0.9846 H 1 noname 0.0333 51 H10 5.1015 0.8384 -9.0535 H 1 noname 0.1061 52 H11 4.7611 -3.3141 2.1240 H 1 noname 0.0440 53 H12 4.5140 -5.1388 1.7074 H 1 noname 0.0440 54 H13 7.1167 -5.1341 -0.3474 H 1 noname 0.0440 55 H14 7.6709 -3.3892 0.1134 H 1 noname 0.0440 56 H15 1.4132 -2.4189 -11.2628 H 1 noname 0.0329 57 H16 1.4386 -0.5641 -11.6144 H 1 noname 0.0329 58 H17 3.0273 -2.8076 -12.7782 H 1 noname 0.0234 59 H18 2.4755 -1.2849 -13.5165 H 1 noname 0.0234 60 H19 3.8753 -1.2849 -12.4171 H 1 noname 0.0234 61 H20 -1.1313 -4.2183 -7.5923 H 1 noname 0.0853 62 H21 1.2591 -6.1352 -10.7532 H 1 noname 0.0637 63 H22 -0.3442 -8.0808 -10.8277 H 1 noname 0.0656 64 H23 6.3906 -6.3465 6.2811 H 1 noname 0.0259 65 H24 7.0444 -4.8106 6.8991 H 1 noname 0.0259 66 H25 5.5865 -4.8106 5.8779 H 1 noname 0.0259 67 H26 8.3883 -6.9614 5.4927 H 1 noname 0.0259 68 H27 7.4781 -7.1474 3.9744 H 1 noname 0.0259 69 H28 9.0466 -6.3060 3.9744 H 1 noname 0.0259 70 H29 8.6083 -3.9047 6.0942 H 1 noname 0.0259 71 H30 9.4062 -4.3558 4.5684 H 1 noname 0.0259 72 H31 8.1114 -3.1344 4.5684 H 1 noname 0.0259 73 H32 -3.4888 -7.9837 -9.2255 H 1 noname 0.1257 74 H33 -2.1833 -9.1482 -9.2255 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 16 12 1 17 17 13 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 16 17 1 23 17 22 1 24 18 23 2 25 19 24 3 26 20 25 1 27 20 23 1 28 21 26 1 29 22 26 1 30 24 27 1 31 25 28 1 32 26 29 1 33 27 30 2 34 27 31 1 35 29 32 2 36 29 33 1 37 30 34 1 38 31 35 2 39 33 36 1 40 34 37 2 41 35 37 1 42 36 38 1 43 36 39 1 44 36 40 1 45 37 41 1 46 4 42 1 47 6 43 1 48 10 44 1 49 12 45 1 50 12 46 1 51 13 47 1 52 13 48 1 53 16 49 1 54 17 50 1 55 18 51 1 56 21 52 1 57 21 53 1 58 22 54 1 59 22 55 1 60 25 56 1 61 25 57 1 62 28 58 1 63 28 59 1 64 28 60 1 65 30 61 1 66 31 62 1 67 35 63 1 68 38 64 1 69 38 65 1 70 38 66 1 71 39 67 1 72 39 68 1 73 39 69 1 74 40 70 1 75 40 71 1 76 40 72 1 77 41 73 1 78 41 74 1 @SUBSTRUCTURE 1 noname 1