@MOLECULE 76963393 72 75 1 SMALL USER_CHARGES @ATOM 1 O1 0.6416 1.7463 0.3439 O.3 1 noname -0.2688 2 O2 -1.8102 -2.4971 -0.7260 O.3 1 noname -0.2841 3 N1 -0.2125 -3.7658 4.5063 N.3 1 noname -0.0431 4 N2 1.8185 -4.1529 5.2643 N.2 1 noname -0.2420 5 C1 -0.1632 0.4983 2.3104 C.3 1 noname -0.0013 6 C2 -1.0989 -0.4049 1.4315 C.3 1 noname 0.0400 7 C3 -0.0226 1.8990 1.6218 C.3 1 noname 0.0731 8 C4 -0.6646 0.5572 3.7870 C.3 1 noname -0.0285 9 C5 -1.2830 -1.7722 2.1065 C.3 1 noname -0.0229 10 C6 -0.6417 -0.4424 0.0193 C.2 1 noname -0.0055 11 C7 -1.2120 -1.8338 3.5270 C.2 1 noname -0.0654 12 C8 0.2223 0.6280 -0.4013 C.2 1 noname 0.0035 13 C9 -0.9949 -0.7424 4.3075 C.2 1 noname -0.0737 14 C10 0.8697 2.8279 2.4814 C.3 1 noname -0.0352 15 C11 -1.4213 2.5675 1.4355 C.3 1 noname -0.0352 16 C12 -0.9777 -1.4557 -0.9297 C.2 1 noname 0.0021 17 C13 1.0520 -0.4927 -3.9912 C.3 1 noname 0.0194 18 C14 0.4669 -0.4466 -2.6100 C.2 1 noname -0.0444 19 C15 0.7812 0.5786 -1.6835 C.2 1 noname -0.0443 20 C16 -1.4079 -3.1723 4.0436 C.3 1 noname 0.0381 21 C17 -0.4241 -1.4542 -2.1982 C.2 1 noname -0.0455 22 C18 2.3867 -1.3134 -3.9329 C.3 1 noname -0.0440 23 C19 1.3344 0.9640 -4.5118 C.3 1 noname -0.0558 24 C20 0.0500 -1.1631 -5.0063 C.3 1 noname -0.0558 25 C21 3.0646 -1.4026 -5.3268 C.3 1 noname -0.0525 26 C22 4.3672 -2.1973 -5.2938 C.3 1 noname -0.0533 27 C23 -0.1789 -5.0376 4.9052 C.2 1 noname -0.0706 28 C24 1.0325 -3.2517 4.6961 C.2 1 noname -0.0480 29 C25 4.9524 -2.2262 -6.7072 C.3 1 noname -0.0535 30 C26 6.2394 -3.0203 -6.6358 C.3 1 noname -0.0561 31 C27 1.0841 -5.2767 5.4105 C.2 1 noname 0.0083 32 C28 6.8340 -3.0571 -8.0390 C.3 1 noname -0.0654 33 H1 0.8428 0.0464 2.3225 H 1 noname 0.0341 34 H2 -2.1204 -0.0255 1.4103 H 1 noname 0.0361 35 H3 -1.5401 1.1891 3.9006 H 1 noname 0.0314 36 H4 0.1129 0.9830 4.4302 H 1 noname 0.0314 37 H5 -2.3289 -2.0760 1.9078 H 1 noname 0.0319 38 H6 -0.5534 -2.4719 1.6803 H 1 noname 0.0319 39 H7 -1.0419 -0.8503 5.2798 H 1 noname 0.0576 40 H8 -1.9180 2.6982 2.3996 H 1 noname 0.0260 41 H9 -2.0783 1.9861 0.7932 H 1 noname 0.0260 42 H10 -1.3286 3.5396 0.9674 H 1 noname 0.0260 43 H11 0.4080 3.0105 3.4534 H 1 noname 0.0260 44 H12 0.9859 3.7953 1.9988 H 1 noname 0.0260 45 H13 1.8513 2.3761 2.6386 H 1 noname 0.0260 46 H14 1.4304 1.3248 -1.9173 H 1 noname 0.0653 47 H15 -1.8123 -3.8503 3.2689 H 1 noname 0.0520 48 H16 -2.1527 -3.1487 4.8346 H 1 noname 0.0520 49 H17 -0.7117 -2.2362 -2.7801 H 1 noname 0.0653 50 H18 2.1711 -2.3255 -3.5653 H 1 noname 0.0275 51 H19 3.0726 -0.8333 -3.2223 H 1 noname 0.0275 52 H20 0.4031 -1.1339 -6.0299 H 1 noname 0.0239 53 H21 -0.9024 -0.6245 -4.9822 H 1 noname 0.0239 54 H22 -0.1008 -2.2251 -4.7761 H 1 noname 0.0239 55 H23 1.6852 0.9857 -5.5380 H 1 noname 0.0239 56 H24 0.4089 1.5467 -4.4821 H 1 noname 0.0239 57 H25 2.1177 1.4542 -3.9217 H 1 noname 0.0239 58 H26 2.3968 -1.8963 -6.0404 H 1 noname 0.0267 59 H27 3.3012 -0.3993 -5.6964 H 1 noname 0.0267 60 H28 -2.2707 -2.2719 0.0979 H 1 noname 0.2182 61 H29 4.1630 -3.2160 -4.9643 H 1 noname 0.0266 62 H30 5.0865 -1.7589 -4.6022 H 1 noname 0.0266 63 H31 -0.9582 -5.6992 4.8611 H 1 noname 0.0808 64 H32 1.3229 -2.2923 4.4612 H 1 noname 0.1015 65 H33 4.2544 -2.7252 -7.3794 H 1 noname 0.0266 66 H34 5.1588 -1.2250 -7.0856 H 1 noname 0.0266 67 H35 6.0216 -4.0363 -6.3067 H 1 noname 0.0264 68 H36 6.9403 -2.5380 -5.9544 H 1 noname 0.0264 69 H37 1.3926 -6.1457 5.8229 H 1 noname 0.0853 70 H38 7.7653 -3.6233 -8.0242 H 1 noname 0.0230 71 H39 6.1293 -3.5346 -8.7198 H 1 noname 0.0230 72 H40 7.0326 -2.0398 -8.3762 H 1 noname 0.0230 @BOND 1 1 7 1 2 1 12 1 3 2 16 1 4 2 60 1 5 3 20 1 6 3 27 1 7 3 28 1 8 4 28 2 9 4 31 1 10 5 6 1 11 5 7 1 12 5 8 1 13 5 33 1 14 6 9 1 15 6 10 1 16 6 34 1 17 7 14 1 18 7 15 1 19 8 13 1 20 8 35 1 21 8 36 1 22 9 11 1 23 9 37 1 24 9 38 1 25 10 12 1 26 10 16 2 27 11 13 2 28 11 20 1 29 12 19 2 30 13 39 1 31 14 43 1 32 14 44 1 33 14 45 1 34 15 40 1 35 15 41 1 36 15 42 1 37 16 21 1 38 17 18 1 39 17 22 1 40 17 23 1 41 17 24 1 42 18 19 1 43 18 21 2 44 19 46 1 45 20 47 1 46 20 48 1 47 21 49 1 48 22 25 1 49 22 50 1 50 22 51 1 51 23 55 1 52 23 56 1 53 23 57 1 54 24 52 1 55 24 53 1 56 24 54 1 57 25 26 1 58 25 58 1 59 25 59 1 60 26 29 1 61 26 61 1 62 26 62 1 63 27 31 2 64 27 63 1 65 28 64 1 66 29 30 1 67 29 65 1 68 29 66 1 69 30 32 1 70 30 67 1 71 30 68 1 72 31 69 1 73 32 70 1 74 32 71 1 75 32 72 1 @SUBSTRUCTURE 1 noname 1