@MOLECULE 50327425 69 74 1 SMALL USER_CHARGES @ATOM 1 O1 1.9429 12.3948 1.7859 O.2 1 noname -0.2544 2 C1 2.3538 11.8087 2.8107 C.2 1 noname 0.1200 3 N1 1.5489 10.9610 3.4658 N.3 1 noname -0.1234 4 N2 3.5992 12.0280 3.2540 N.3 1 noname -0.1263 5 C2 0.3036 10.7417 3.0225 C.2 1 noname -0.0025 6 C3 4.4040 12.8757 2.5989 C.2 1 noname -0.0204 7 C4 -0.2887 9.4663 3.2641 C.2 1 noname -0.0216 8 C5 -0.3686 11.7975 2.3295 C.2 1 noname -0.0216 9 C6 5.6958 13.1032 3.0588 C.2 1 noname -0.0309 10 C7 3.9471 13.5275 1.4594 C.2 1 noname -0.0309 11 C8 -1.6163 9.2351 2.7793 C.2 1 noname -0.0110 12 C9 -1.6909 11.5545 1.8514 C.2 1 noname -0.0110 13 C10 6.5307 13.9825 2.3792 C.2 1 noname -0.0417 14 C11 4.7820 14.4068 0.7798 C.2 1 noname -0.0417 15 C12 -2.3190 10.2678 2.0667 C.2 1 noname -0.0178 16 C13 6.0738 14.6343 1.2397 C.2 1 noname -0.0423 17 C14 -3.6314 9.9944 1.5787 C.2 1 noname 0.0803 18 C15 6.9507 15.5579 0.5259 C.3 1 noname 0.0683 19 N3 -4.3270 10.9908 0.9310 N.2 1 noname -0.2422 20 N4 -4.2447 8.7790 1.7551 N.2 1 noname -0.2420 21 O2 7.6823 14.8477 -0.4625 O.3 1 noname -0.3915 22 C16 -5.5547 10.7435 0.4285 C.2 1 noname 0.0971 23 C17 -5.4937 8.5296 1.2655 C.2 1 noname 0.0973 24 N5 -6.0734 9.5283 0.6053 N.2 1 noname -0.2290 25 N6 -6.3802 11.6249 -0.2020 N.3 1 noname -0.0538 26 N7 -6.4355 7.5549 1.5066 N.3 1 noname -0.0496 27 C18 -6.7287 12.8733 0.4369 C.3 1 noname 0.0296 28 C19 -7.0923 11.1915 -1.3880 C.3 1 noname 0.0296 29 C20 -6.9884 7.4011 2.8215 C.3 1 noname 0.0412 30 C21 -7.4143 7.1144 0.5248 C.3 1 noname 0.0412 31 C22 -8.2328 13.3068 0.2112 C.3 1 noname 0.0600 32 C23 -8.6204 11.1581 -1.0668 C.3 1 noname 0.0600 33 C24 -7.2502 5.8718 3.1279 C.3 1 noname 0.0628 34 C25 -8.3126 8.1815 2.5469 C.3 1 noname -0.0332 35 C26 -7.6096 5.5629 0.6922 C.3 1 noname 0.0628 36 C27 -8.6209 7.9735 1.0319 C.3 1 noname -0.0332 37 O3 -9.1442 12.2700 -0.2733 O.3 1 noname -0.3786 38 O4 -8.0502 5.2643 2.0579 O.3 1 noname -0.3780 39 H1 1.8809 10.4874 4.2938 H 1 noname 0.1385 40 H2 3.9312 11.5544 4.0820 H 1 noname 0.1385 41 H3 0.2568 8.6916 3.8029 H 1 noname 0.0639 42 H4 0.1140 12.7618 2.1700 H 1 noname 0.0639 43 H5 6.0542 12.5921 3.9523 H 1 noname 0.0639 44 H6 2.9341 13.3491 1.0987 H 1 noname 0.0639 45 H7 -2.0933 8.2706 2.9533 H 1 noname 0.0630 46 H8 -2.2191 12.3486 1.3238 H 1 noname 0.0630 47 H9 7.5438 14.1609 2.7398 H 1 noname 0.0626 48 H10 4.4236 14.9179 -0.1138 H 1 noname 0.0626 49 H11 6.3127 16.2597 -0.0113 H 1 noname 0.0614 50 H12 7.6840 15.9270 1.2429 H 1 noname 0.0614 51 H13 8.2992 14.2488 -0.0353 H 1 noname 0.2105 52 H14 -6.6010 12.6720 1.5006 H 1 noname 0.0459 53 H15 -6.0965 13.6105 -0.0580 H 1 noname 0.0459 54 H16 -6.9183 11.9655 -2.1356 H 1 noname 0.0459 55 H17 -6.7610 10.1699 -1.5740 H 1 noname 0.0459 56 H18 -6.3455 7.7714 3.6200 H 1 noname 0.0496 57 H19 -7.1473 7.2733 -0.5200 H 1 noname 0.0496 58 H20 -8.6362 13.5674 1.1896 H 1 noname 0.0580 59 H21 -8.2314 14.0440 -0.5918 H 1 noname 0.0580 60 H22 -9.1407 11.2486 -2.0203 H 1 noname 0.0580 61 H23 -8.7866 10.2848 -0.4359 H 1 noname 0.0580 62 H24 -6.2908 5.3554 3.0966 H 1 noname 0.0583 63 H25 -7.8728 5.8114 4.0205 H 1 noname 0.0583 64 H26 -9.1057 7.6936 3.1137 H 1 noname 0.0284 65 H27 -8.1074 9.2412 2.6981 H 1 noname 0.0284 66 H28 -8.4333 5.2569 0.0472 H 1 noname 0.0583 67 H29 -6.6332 5.0890 0.5912 H 1 noname 0.0583 68 H30 -8.5725 8.9463 0.5426 H 1 noname 0.0284 69 H31 -9.5238 7.3680 0.9529 H 1 noname 0.0284 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 23 24 1 29 25 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 28 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 30 36 1 39 31 37 1 40 32 37 1 41 33 38 1 42 34 36 1 43 35 38 1 44 3 39 1 45 4 40 1 46 7 41 1 47 8 42 1 48 9 43 1 49 10 44 1 50 11 45 1 51 12 46 1 52 13 47 1 53 14 48 1 54 18 49 1 55 18 50 1 56 21 51 1 57 27 52 1 58 27 53 1 59 28 54 1 60 28 55 1 61 29 56 1 62 30 57 1 63 31 58 1 64 31 59 1 65 32 60 1 66 32 61 1 67 33 62 1 68 33 63 1 69 34 64 1 70 34 65 1 71 35 66 1 72 35 67 1 73 36 68 1 74 36 69 1 @SUBSTRUCTURE 1 noname 1