@MOLECULE 116195 68 71 1 SMALL USER_CHARGES @ATOM 1 F1 3.1446 -1.1259 2.9954 F 1 noname -0.1568 2 C1 1.8919 -0.7934 3.1089 C.2 1 noname 0.0676 3 C2 1.4013 -0.1355 4.2776 C.2 1 noname 0.0465 4 C3 0.9564 -1.0707 2.0735 C.2 1 noname 0.0321 5 C4 2.3470 0.3096 5.3164 C.2 1 noname 0.0324 6 C5 0.0372 0.2309 4.4799 C.2 1 noname 0.0037 7 C6 -0.4279 -0.7077 2.2139 C.2 1 noname -0.0001 8 O1 2.5598 -0.3802 6.3368 O.2 1 noname -0.2913 9 N1 3.0414 1.6134 5.1063 N.3 1 noname -0.0633 10 C7 -0.8765 -0.0515 3.4305 C.2 1 noname -0.0216 11 C8 -1.3891 -0.9912 1.1666 C.2 1 noname 0.0476 12 C9 3.6695 2.0360 6.3907 C.3 1 noname 0.0189 13 C10 2.3515 2.6867 4.2850 C.3 1 noname 0.0189 14 N2 -2.4681 -0.1365 1.1327 N.2 1 noname -0.2222 15 C11 -1.3367 -2.0708 0.2092 C.2 1 noname 0.0406 16 C12 2.7610 2.9706 7.2560 C.3 1 noname 0.0117 17 C13 1.8540 3.9399 5.0601 C.3 1 noname 0.0117 18 C14 -3.5225 -0.2543 0.2765 C.2 1 noname 0.0454 19 C15 -0.4016 -2.9979 0.0515 C.1 1 noname -0.0101 20 C16 -2.4389 -2.1749 -0.6615 C.2 1 noname 0.0370 21 N3 1.6550 3.6509 6.5059 N.3 1 noname -0.2978 22 N4 -3.4755 -1.2931 -0.6055 N.2 1 noname -0.2309 23 C17 0.4321 -3.8530 -0.1230 C.1 1 noname -0.0269 24 C18 -2.4710 -3.2522 -1.6464 C.3 1 noname 0.0467 25 C19 1.2789 4.8806 7.2015 C.3 1 noname 0.0267 26 C20 1.3625 -4.7883 -0.3014 C.2 1 noname -0.0258 27 C21 -3.7021 -4.1279 -1.4044 C.3 1 noname -0.0597 28 C22 0.8029 4.5416 8.6154 C.3 1 noname 0.0719 29 C23 2.6026 -4.7080 0.4066 C.2 1 noname 0.0129 30 C24 1.1509 -5.8913 -1.1950 C.2 1 noname -0.0243 31 O2 0.4376 5.7360 9.2910 O.3 1 noname -0.3890 32 C25 -0.4080 3.6098 8.5362 C.3 1 noname -0.0351 33 C26 1.9313 3.8475 9.3808 C.3 1 noname -0.0351 34 N5 3.5321 -5.7064 0.1862 N.2 1 noname -0.2633 35 C27 2.1253 -6.9108 -1.4069 C.2 1 noname -0.0315 36 C28 3.3359 -6.7708 -0.6720 C.2 1 noname 0.0173 37 N6 4.3026 -7.6876 -0.8152 N.3 1 noname -0.1209 38 H1 1.3027 -1.5650 1.1659 H 1 noname 0.0660 39 H2 -0.2946 0.7087 5.4018 H 1 noname 0.0631 40 H3 -1.9204 0.2349 3.5587 H 1 noname 0.0629 41 H4 3.8012 1.1135 6.9562 H 1 noname 0.0449 42 H5 4.5389 2.6248 6.0983 H 1 noname 0.0449 43 H6 3.1182 3.0476 3.5995 H 1 noname 0.0449 44 H7 1.4550 2.2046 3.8950 H 1 noname 0.0449 45 H8 2.2537 2.3273 7.9750 H 1 noname 0.0444 46 H9 3.3989 3.7822 7.6059 H 1 noname 0.0444 47 H10 2.6530 4.6802 5.0187 H 1 noname 0.0444 48 H11 0.8645 4.1839 4.6733 H 1 noname 0.0444 49 H12 -4.3585 0.4449 0.2960 H 1 noname 0.1061 50 H13 -2.5961 -2.7689 -2.6154 H 1 noname 0.0329 51 H14 -1.5893 -3.8628 -1.4516 H 1 noname 0.0329 52 H15 2.1943 5.4651 7.2940 H 1 noname 0.0460 53 H16 0.4266 5.2855 6.6558 H 1 noname 0.0460 54 H17 -3.8620 -4.2416 -0.3322 H 1 noname 0.0234 55 H18 -4.5765 -3.6577 -1.8543 H 1 noname 0.0234 56 H19 -3.5448 -5.1081 -1.8543 H 1 noname 0.0234 57 H20 2.8350 -3.9010 1.1014 H 1 noname 0.0853 58 H21 0.2077 -5.9578 -1.7371 H 1 noname 0.0637 59 H22 0.4813 5.5934 10.2394 H 1 noname 0.2108 60 H23 -0.7378 3.3560 9.5437 H 1 noname 0.0260 61 H24 -1.2172 4.1100 8.0042 H 1 noname 0.0260 62 H25 -0.1317 2.6994 8.0042 H 1 noname 0.0260 63 H26 1.7615 3.9520 10.4524 H 1 noname 0.0260 64 H27 1.9520 2.7899 9.1176 H 1 noname 0.0260 65 H28 2.8845 4.3060 9.1176 H 1 noname 0.0260 66 H29 1.9554 -7.7448 -2.0878 H 1 noname 0.0656 67 H30 4.0650 -8.6678 -0.8692 H 1 noname 0.1257 68 H31 5.2688 -7.3986 -0.8692 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 1 35 28 33 1 36 29 34 1 37 30 35 2 38 34 36 2 39 35 36 1 40 36 37 1 41 4 38 1 42 6 39 1 43 10 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 18 49 1 53 24 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 27 54 1 58 27 55 1 59 27 56 1 60 29 57 1 61 30 58 1 62 31 59 1 63 32 60 1 64 32 61 1 65 32 62 1 66 33 63 1 67 33 64 1 68 33 65 1 69 35 66 1 70 37 67 1 71 37 68 1 @SUBSTRUCTURE 1 noname 1