@MOLECULE 174544 71 75 1 SMALL USER_CHARGES @ATOM 1 S1 6.6281 4.8126 -0.7144 S 1 noname -0.0616 2 O1 8.0246 4.2114 -1.1795 O.2 1 noname -0.1933 3 O2 6.8425 6.2910 -0.1699 O.2 1 noname -0.1933 4 N1 5.9644 3.8245 0.5438 N.3 1 noname 0.0101 5 C1 5.4942 4.8465 -2.1119 C.3 1 noname 0.0604 6 C2 4.5932 4.2476 0.8236 C.3 1 noname 0.0409 7 C3 6.7742 3.9657 1.7527 C.3 1 noname 0.0051 8 C4 4.0337 3.4146 1.8841 C.2 1 noname -0.0392 9 C5 4.1666 3.7843 3.2544 C.2 1 noname -0.0248 10 C6 3.3361 2.2037 1.5786 C.2 1 noname -0.0424 11 C7 3.6093 2.9540 4.2973 C.2 1 noname -0.0271 12 C8 2.7618 1.3544 2.5753 C.2 1 noname -0.0504 13 C9 3.8133 3.3508 5.6542 C.2 1 noname 0.0303 14 C10 2.8992 1.7430 3.9386 C.2 1 noname -0.0331 15 N2 3.9711 4.6868 5.9714 N.2 1 noname -0.2030 16 C11 3.9214 2.3808 6.7056 C.2 1 noname -0.0090 17 C12 4.2346 5.1511 7.2216 C.2 1 noname 0.0515 18 C13 4.1646 2.8069 8.0091 C.2 1 noname -0.0133 19 N3 4.4583 6.4778 7.4767 N.2 1 noname -0.2299 20 C14 4.3145 4.1943 8.2685 C.2 1 noname -0.0105 21 C15 4.7376 6.9395 8.7373 C.2 1 noname 0.0954 22 C16 4.5884 4.7111 9.5445 C.2 1 noname 0.0567 23 N4 4.7768 6.0261 9.7228 N.2 1 noname -0.2366 24 N5 5.0222 8.2211 9.1312 N.3 1 noname -0.0528 25 N6 4.8084 3.9869 10.6200 N.3 1 noname -0.0852 26 C17 5.9516 9.0185 8.3506 C.3 1 noname 0.0380 27 C18 4.5316 8.6967 10.4254 C.3 1 noname 0.0299 28 C19 3.7250 3.6160 11.4785 C.3 1 noname 0.0365 29 C20 6.1866 3.8123 10.9367 C.3 1 noname 0.0284 30 C21 7.0125 9.7377 9.2471 C.3 1 noname 0.0625 31 C22 5.2392 10.0999 7.5219 C.3 1 noname -0.0468 32 C23 5.7225 9.1259 11.3336 C.3 1 noname 0.0600 33 C24 4.1656 3.5748 12.9865 C.3 1 noname 0.0625 34 C25 3.1936 2.2422 11.0647 C.3 1 noname -0.0469 35 C26 6.4282 4.5193 12.3132 C.3 1 noname 0.0599 36 O3 6.9991 9.3360 10.6517 O.3 1 noname -0.3783 37 O4 5.3687 4.3505 13.3232 O.3 1 noname -0.3783 38 H1 5.2531 3.8259 -2.4090 H 1 noname 0.0440 39 H2 4.5803 5.3671 -1.8258 H 1 noname 0.0440 40 H3 5.9625 5.3671 -2.9473 H 1 noname 0.0440 41 H4 4.6507 5.2620 1.2181 H 1 noname 0.0495 42 H5 4.0112 4.0446 -0.0754 H 1 noname 0.0495 43 H6 7.0307 2.9780 2.1357 H 1 noname 0.0408 44 H7 7.6873 4.5123 1.5167 H 1 noname 0.0408 45 H8 6.2085 4.5123 2.5073 H 1 noname 0.0408 46 H9 4.6956 4.7037 3.5053 H 1 noname 0.0633 47 H10 3.2371 1.9133 0.5326 H 1 noname 0.0626 48 H11 2.2356 0.4391 2.3042 H 1 noname 0.0622 49 H12 2.4592 1.1113 4.7102 H 1 noname 0.0629 50 H13 3.8181 1.3130 6.5128 H 1 noname 0.0645 51 H14 4.2361 2.0702 8.8093 H 1 noname 0.0632 52 H15 6.3925 8.2574 7.7067 H 1 noname 0.0493 53 H16 3.9461 9.5891 10.2041 H 1 noname 0.0459 54 H17 4.0551 7.8337 10.8905 H 1 noname 0.0459 55 H18 2.9837 4.3956 11.3025 H 1 noname 0.0492 56 H19 6.3281 2.7389 11.0627 H 1 noname 0.0459 57 H20 6.7384 4.3479 10.1642 H 1 noname 0.0459 58 H21 7.9942 9.4284 8.8882 H 1 noname 0.0582 59 H22 6.7478 10.7948 9.2671 H 1 noname 0.0582 60 H23 4.7661 10.8180 8.1917 H 1 noname 0.0247 61 H24 5.9664 10.6138 6.8932 H 1 noname 0.0247 62 H25 4.4800 9.6346 6.8932 H 1 noname 0.0247 63 H26 5.4711 10.1072 11.7358 H 1 noname 0.0580 64 H27 5.9160 8.2930 12.0096 H 1 noname 0.0580 65 H28 3.3719 4.0556 13.5583 H 1 noname 0.0582 66 H29 4.4458 2.5440 13.2033 H 1 noname 0.0582 67 H30 2.9672 1.6567 11.9558 H 1 noname 0.0247 68 H31 2.2875 2.3666 10.4717 H 1 noname 0.0247 69 H32 3.9477 1.7246 10.4717 H 1 noname 0.0247 70 H33 7.2995 4.0402 12.7598 H 1 noname 0.0580 71 H34 6.4375 5.5910 12.1146 H 1 noname 0.0580 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 8 9 2 9 8 10 1 10 9 11 1 11 10 12 2 12 11 13 1 13 11 14 2 14 12 14 1 15 13 15 2 16 13 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 17 20 1 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 25 1 27 22 23 1 28 26 24 1 29 24 27 1 30 28 25 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 32 36 1 40 33 37 1 41 35 37 1 42 5 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 7 44 1 49 7 45 1 50 9 46 1 51 10 47 1 52 12 48 1 53 14 49 1 54 16 50 1 55 18 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 34 68 1 73 34 69 1 74 35 70 1 75 35 71 1 @SUBSTRUCTURE 1 noname 1