@MOLECULE 50072963 58 60 1 SMALL USER_CHARGES @ATOM 1 S1 2.9711 1.2158 -0.6336 S 1 noname 0.0460 2 O1 4.2585 1.8247 0.0734 O.2 1 noname -0.1914 3 O2 3.1933 1.1899 -2.2078 O.2 1 noname -0.1914 4 C1 2.6963 -0.4607 -0.0388 C.3 1 noname 0.0993 5 C2 1.5368 2.2323 -0.2468 C.3 1 noname 0.0463 6 C3 1.5269 -1.0277 -0.7042 C.2 1 noname 0.0258 7 N1 0.2976 -0.4285 -0.5755 N.2 1 noname -0.2481 8 C4 1.6488 -2.1972 -1.4862 C.2 1 noname -0.0040 9 C5 -0.8641 -0.8681 -1.1752 C.2 1 noname 0.0720 10 C6 0.4445 -2.6460 -2.0966 C.2 1 noname 0.0452 11 N2 -0.7309 -1.9739 -1.9453 N.2 1 noname -0.2318 12 C7 -2.1668 -0.2974 -1.0533 C.2 1 noname -0.0185 13 N3 0.3174 -3.8133 -2.7587 N.3 1 noname -0.0907 14 C8 -3.3350 -0.8918 -1.6810 C.2 1 noname -0.0122 15 C9 -2.3057 0.9028 -0.2832 C.2 1 noname -0.0122 16 C10 0.5400 -3.9128 -4.1820 C.3 1 noname 0.0365 17 C11 -0.3346 -4.8752 -2.0416 C.3 1 noname 0.0284 18 C12 -4.6138 -0.2832 -1.5455 C.2 1 noname -0.0223 19 C13 -3.5810 1.5211 -0.1408 C.2 1 noname -0.0223 20 C14 -0.5258 -4.8075 -4.9402 C.3 1 noname 0.0625 21 C15 1.9442 -4.4623 -4.4413 C.3 1 noname -0.0469 22 C16 -1.7036 -5.2252 -2.7139 C.3 1 noname 0.0599 23 C17 -4.7117 0.9202 -0.7766 C.2 1 noname -0.0037 24 O3 -1.7277 -5.1740 -4.1766 O.3 1 noname -0.3783 25 N4 -5.9098 1.5063 -0.6477 N.3 1 noname -0.1343 26 C18 -6.8209 1.3902 -1.6234 C.2 1 noname 0.0389 27 O4 -7.9386 1.9369 -1.5032 O.2 1 noname -0.2745 28 N5 -6.5339 0.6879 -2.7280 N.3 1 noname -0.0569 29 C19 -7.4926 0.5658 -3.7547 C.3 1 noname 0.0272 30 C20 -6.9164 -0.2791 -4.8927 C.3 1 noname 0.0562 31 O5 -7.8819 -0.4022 -5.9266 O.3 1 noname -0.3949 32 H1 3.5060 -1.1133 -0.3654 H 1 noname 0.0530 33 H2 2.3991 -0.4439 1.0098 H 1 noname 0.0530 34 H3 1.4275 2.3098 0.8349 H 1 noname 0.0426 35 H4 1.6719 3.2274 -0.6706 H 1 noname 0.0426 36 H5 0.6426 1.7752 -0.6706 H 1 noname 0.0426 37 H6 2.6004 -2.7144 -1.6093 H 1 noname 0.0675 38 H7 -3.2506 -1.8094 -2.2632 H 1 noname 0.0630 39 H8 -1.4350 1.3486 0.1976 H 1 noname 0.0630 40 H9 0.4505 -2.8728 -4.4957 H 1 noname 0.0492 41 H10 0.3246 -5.7366 -2.1493 H 1 noname 0.0459 42 H11 -0.5389 -4.4656 -1.0524 H 1 noname 0.0459 43 H12 -5.4918 -0.7255 -2.0163 H 1 noname 0.0639 44 H13 -3.6895 2.4353 0.4427 H 1 noname 0.0639 45 H14 -0.9139 -4.2064 -5.7625 H 1 noname 0.0582 46 H15 -0.0458 -5.7647 -5.1440 H 1 noname 0.0582 47 H16 2.4399 -4.6563 -3.4901 H 1 noname 0.0247 48 H17 1.8721 -5.3898 -5.0093 H 1 noname 0.0247 49 H18 2.5208 -3.7323 -5.0093 H 1 noname 0.0247 50 H19 -1.9085 -6.2704 -2.4824 H 1 noname 0.0580 51 H20 -2.4088 -4.4514 -2.4105 H 1 noname 0.0580 52 H21 -6.1262 2.0356 0.1848 H 1 noname 0.1384 53 H22 -5.6198 0.2623 -2.7852 H 1 noname 0.1324 54 H23 -8.3227 0.0165 -3.3104 H 1 noname 0.0457 55 H24 -7.6466 1.5783 -4.1276 H 1 noname 0.0457 56 H25 -6.0856 0.2711 -5.3345 H 1 noname 0.0577 57 H26 -6.7618 -1.2907 -4.5173 H 1 noname 0.0577 58 H27 -8.0459 -1.3316 -6.1023 H 1 noname 0.2100 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 9 12 1 12 10 13 1 13 10 11 1 14 12 14 2 15 12 15 1 16 16 13 1 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 16 21 1 22 17 22 1 23 18 23 2 24 19 23 1 25 20 24 1 26 22 24 1 27 23 25 1 28 25 26 1 29 26 27 2 30 26 28 1 31 28 29 1 32 29 30 1 33 30 31 1 34 4 32 1 35 4 33 1 36 5 34 1 37 5 35 1 38 5 36 1 39 8 37 1 40 14 38 1 41 15 39 1 42 16 40 1 43 17 41 1 44 17 42 1 45 18 43 1 46 19 44 1 47 20 45 1 48 20 46 1 49 21 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 25 52 1 55 28 53 1 56 29 54 1 57 29 55 1 58 30 56 1 59 30 57 1 60 31 58 1 @SUBSTRUCTURE 1 noname 1