@MOLECULE 71315091 65 67 1 SMALL USER_CHARGES @ATOM 1 S1 -0.9112 -1.6349 -0.0057 S 1 noname -0.0800 2 O1 0.1834 3.5354 -6.8151 O.2 1 noname -0.2933 3 O2 -1.3561 -2.0437 2.7491 O.2 1 noname -0.2802 4 O3 0.0514 -2.6258 0.8159 O.2 1 noname -0.1921 5 O4 -2.1377 -2.4658 -0.6285 O.2 1 noname -0.1921 6 N1 2.3044 4.2278 -7.7429 N.3 1 noname -0.0708 7 N2 -2.4909 0.0722 3.0941 N.3 1 noname -0.0599 8 N3 2.2850 2.7447 -5.9296 N.3 1 noname -0.0726 9 N4 -1.5850 -0.3780 1.0151 N.3 1 noname 0.1278 10 C1 1.5727 5.2311 -8.5305 C.3 1 noname 0.0153 11 C2 -2.7370 -0.3169 4.4874 C.3 1 noname 0.0153 12 C3 -3.2440 1.0122 5.1356 C.3 1 noname -0.0373 13 C4 -3.6991 -1.5657 4.6225 C.3 1 noname -0.0373 14 C5 2.4283 5.6698 -9.7860 C.3 1 noname -0.0373 15 C6 1.0165 6.4032 -7.6343 C.3 1 noname -0.0373 16 C7 -4.8377 -1.4371 5.6696 C.3 1 noname -0.0518 17 C8 -4.7914 1.1788 5.0814 C.3 1 noname -0.0518 18 C9 2.4102 7.1962 -10.1281 C.3 1 noname -0.0518 19 C10 2.0092 7.5806 -7.5078 C.3 1 noname -0.0518 20 C11 -5.5741 -0.0591 5.6311 C.3 1 noname -0.0532 21 C12 2.4207 8.1676 -8.8953 C.3 1 noname -0.0532 22 C13 1.4330 3.5059 -6.8271 C.2 1 noname -0.0394 23 C14 -1.7559 -0.9328 2.3385 C.2 1 noname 0.0236 24 C15 1.3391 2.1839 -4.9893 C.3 1 noname 0.0080 25 C16 2.2105 1.2235 -4.1923 C.3 1 noname -0.0147 26 C17 0.0257 -0.8174 -1.2385 C.2 1 noname 0.0204 27 C18 1.4636 0.5166 -3.1720 C.2 1 noname -0.0214 28 C19 0.6701 0.4130 -0.8737 C.2 1 noname 0.0157 29 C20 0.1086 -1.4112 -2.5357 C.2 1 noname 0.0157 30 C21 1.4068 1.0961 -1.8619 C.2 1 noname -0.0306 31 C22 0.8479 -0.7310 -3.5268 C.2 1 noname -0.0306 32 H1 0.6437 4.7544 -8.8434 H 1 noname 0.0469 33 H2 -1.7839 -0.6121 4.9262 H 1 noname 0.0469 34 H3 -4.1266 -1.8021 3.6480 H 1 noname 0.0282 35 H4 -3.1017 -2.4464 4.8584 H 1 noname 0.0282 36 H5 -2.9093 1.0618 6.1717 H 1 noname 0.0282 37 H6 -2.7636 1.8644 4.6550 H 1 noname 0.0282 38 H7 2.1124 5.0981 -10.6587 H 1 noname 0.0282 39 H8 3.4623 5.4426 -9.5265 H 1 noname 0.0282 40 H9 0.0760 6.7641 -8.0506 H 1 noname 0.0282 41 H10 0.7731 6.0122 -6.6464 H 1 noname 0.0282 42 H11 -5.5604 -2.2394 5.5210 H 1 noname 0.0267 43 H12 -4.3621 -1.5024 6.6482 H 1 noname 0.0267 44 H13 -5.0997 1.3770 4.0548 H 1 noname 0.0267 45 H14 -5.0853 2.0741 5.6292 H 1 noname 0.0267 46 H15 1.5483 7.4173 -10.7576 H 1 noname 0.0267 47 H16 3.2617 7.4264 -10.7685 H 1 noname 0.0267 48 H17 1.5645 8.3670 -6.8980 H 1 noname 0.0267 49 H18 2.9137 7.1801 -7.0500 H 1 noname 0.0267 50 H19 -6.5141 -0.1644 5.0894 H 1 noname 0.0266 51 H20 -5.8348 0.1465 6.6693 H 1 noname 0.0266 52 H21 1.8080 9.0416 -9.1162 H 1 noname 0.0266 53 H22 3.4409 8.5260 -8.7582 H 1 noname 0.0266 54 H23 3.2573 4.0657 -7.8242 H 1 noname 0.1326 55 H24 -2.7879 0.9140 2.7146 H 1 noname 0.1327 56 H25 3.2489 2.6388 -5.9546 H 1 noname 0.1323 57 H26 -1.8035 0.5264 0.7409 H 1 noname 0.1550 58 H27 0.5790 1.6207 -5.5307 H 1 noname 0.0436 59 H28 0.8114 2.9347 -4.4012 H 1 noname 0.0436 60 H29 2.6714 0.5041 -4.8692 H 1 noname 0.0329 61 H30 2.9457 1.8565 -3.6955 H 1 noname 0.0329 62 H31 0.5966 0.7822 0.0743 H 1 noname 0.0639 63 H32 -0.3519 -2.2984 -2.7388 H 1 noname 0.0639 64 H33 1.8836 1.9731 -1.6522 H 1 noname 0.0626 65 H34 0.9421 -1.1144 -4.4673 H 1 noname 0.0626 @BOND 1 1 4 2 2 1 5 2 3 1 9 1 4 1 26 1 5 2 22 2 6 3 23 2 7 6 10 1 8 6 22 1 9 6 54 1 10 7 11 1 11 7 23 1 12 7 55 1 13 8 22 1 14 8 24 1 15 8 56 1 16 9 23 1 17 9 57 1 18 10 14 1 19 10 15 1 20 10 32 1 21 11 12 1 22 11 13 1 23 11 33 1 24 12 17 1 25 12 36 1 26 12 37 1 27 13 16 1 28 13 34 1 29 13 35 1 30 14 18 1 31 14 38 1 32 14 39 1 33 15 19 1 34 15 40 1 35 15 41 1 36 16 20 1 37 16 42 1 38 16 43 1 39 17 20 1 40 17 44 1 41 17 45 1 42 18 21 1 43 18 46 1 44 18 47 1 45 19 21 1 46 19 48 1 47 19 49 1 48 20 50 1 49 20 51 1 50 21 52 1 51 21 53 1 52 24 25 1 53 24 58 1 54 24 59 1 55 25 27 1 56 25 60 1 57 25 61 1 58 26 28 2 59 26 29 1 60 27 30 2 61 27 31 1 62 28 30 1 63 28 62 1 64 29 31 2 65 29 63 1 66 30 64 1 67 31 65 1 @SUBSTRUCTURE 1 noname 1