@MOLECULE 91800133 79 82 1 SMALL USER_CHARGES @ATOM 1 S1 -0.0230 2.1741 1.9618 S 1 noname -0.0598 2 S2 -5.7338 -0.7420 0.7196 S 1 noname 0.0427 3 O1 1.5670 2.3124 2.1603 O.2 1 noname -0.1922 4 O2 -0.5255 3.5762 1.3620 O.2 1 noname -0.1922 5 O3 -3.5800 5.0457 -0.6433 O.2 1 noname -0.2907 6 O4 -5.9041 -1.3514 2.1782 O.2 1 noname -0.1930 7 O5 -4.6091 -1.5480 -0.0637 O.2 1 noname -0.1930 8 N1 -2.3200 3.2752 -0.6874 N.3 1 noname -0.0722 9 N2 -0.6949 2.0131 3.5979 N.3 1 noname 0.0119 10 N3 -2.8032 3.6951 4.5243 N.3 1 noname -0.1341 11 N4 -5.4491 3.4455 -2.1537 N.3 1 noname -0.3203 12 C1 -0.6970 1.1661 -0.6346 C.3 1 noname 0.0091 13 C2 -0.9661 -0.1438 -1.3937 C.3 1 noname -0.0241 14 C3 -1.3204 0.5607 -2.6991 C.3 1 noname -0.0341 15 C4 -2.0879 1.8789 -0.7948 C.3 1 noname 0.0218 16 C5 0.4764 1.6933 -1.5121 C.3 1 noname -0.0440 17 C6 -2.5001 1.4124 -2.2197 C.3 1 noname -0.0333 18 C7 -0.0121 1.3457 -2.9378 C.3 1 noname -0.0492 19 C8 -0.3474 0.7672 0.8215 C.3 1 noname 0.0792 20 C9 -2.2155 -0.8171 -0.8221 C.3 1 noname -0.0590 21 C10 0.2336 -1.0898 -1.4755 C.3 1 noname -0.0590 22 C11 -3.5813 3.7971 -0.6993 C.2 1 noname 0.0468 23 C12 -2.1036 1.4951 3.6993 C.3 1 noname 0.0294 24 C13 -0.2990 3.2498 4.3466 C.3 1 noname 0.0294 25 C14 -4.9366 3.1423 -0.8163 C.3 1 noname 0.0801 26 C15 -3.0077 2.2634 4.7230 C.3 1 noname 0.0173 27 C16 -1.4573 4.2709 4.5741 C.3 1 noname 0.0173 28 C17 -5.2970 1.6383 -0.5595 C.3 1 noname -0.0131 29 C18 -5.2547 0.9886 0.8446 C.3 1 noname 0.0588 30 C19 -3.8616 4.4950 4.0875 C.2 1 noname -0.0403 31 C20 -4.2387 5.7605 4.6429 C.2 1 noname -0.0661 32 C21 -4.5983 4.0478 2.9536 C.2 1 noname -0.0700 33 C22 -7.2934 -0.8700 -0.1700 C.3 1 noname 0.0459 34 C23 -5.2524 6.5468 4.0310 C.2 1 noname -0.0699 35 C24 -3.6256 6.3200 5.8651 C.3 1 noname 0.0009 36 C25 -5.6505 4.8032 2.4180 C.2 1 noname -0.0734 37 C26 -5.9465 6.0683 2.9181 C.2 1 noname -0.0937 38 H1 -1.5942 -0.1171 -3.5204 H 1 noname 0.0309 39 H2 -2.7221 1.4500 -0.0352 H 1 noname 0.0475 40 H3 0.5507 2.7757 -1.4073 H 1 noname 0.0273 41 H4 1.3903 1.1468 -1.2795 H 1 noname 0.0273 42 H5 -3.3936 0.7915 -2.1544 H 1 noname 0.0286 43 H6 -2.7162 2.2453 -2.8888 H 1 noname 0.0286 44 H7 -0.2336 2.2649 -3.4801 H 1 noname 0.0270 45 H8 0.7171 0.6976 -3.4239 H 1 noname 0.0270 46 H9 -1.1444 0.1454 1.2292 H 1 noname 0.0484 47 H10 0.5785 0.1929 0.7885 H 1 noname 0.0484 48 H11 -2.4062 -1.7456 -1.3601 H 1 noname 0.0236 49 H12 -3.0706 -0.1504 -0.9334 H 1 noname 0.0236 50 H13 -2.0597 -1.0348 0.2345 H 1 noname 0.0236 51 H14 -0.0477 -1.9865 -2.0276 H 1 noname 0.0236 52 H15 0.5476 -1.3663 -0.4690 H 1 noname 0.0236 53 H16 1.0557 -0.5904 -1.9882 H 1 noname 0.0236 54 H17 -1.5506 3.8825 -0.5999 H 1 noname 0.1313 55 H18 -2.5704 1.5166 2.7146 H 1 noname 0.0458 56 H19 -2.0854 0.4274 3.9181 H 1 noname 0.0458 57 H20 0.1327 2.9701 5.3076 H 1 noname 0.0458 58 H21 0.4931 3.7625 3.8010 H 1 noname 0.0458 59 H22 -5.6018 3.7008 -0.1868 H 1 noname 0.0560 60 H23 -1.3797 5.0769 3.8444 H 1 noname 0.0448 61 H24 -1.3022 4.7355 5.5479 H 1 noname 0.0448 62 H25 -4.0537 2.0170 4.5403 H 1 noname 0.0448 63 H26 -2.6411 1.9991 5.7149 H 1 noname 0.0448 64 H27 -6.2477 1.4056 -1.0391 H 1 noname 0.0300 65 H28 -4.5999 1.0603 -1.1663 H 1 noname 0.0300 66 H29 -5.5279 4.4582 -2.2669 H 1 noname 0.1191 67 H30 -6.3695 3.0170 -2.2711 H 1 noname 0.1191 68 H31 -5.9456 1.5099 1.5071 H 1 noname 0.0463 69 H32 -4.2439 1.0576 1.2466 H 1 noname 0.0463 70 H33 -4.3781 3.1593 2.4977 H 1 noname 0.0639 71 H34 -8.1213 -0.7672 0.5314 H 1 noname 0.0426 72 H35 -7.3524 -1.8409 -0.6620 H 1 noname 0.0426 73 H36 -7.3508 -0.0795 -0.9183 H 1 noname 0.0426 74 H37 -5.5153 7.4729 4.3777 H 1 noname 0.0625 75 H38 -3.7947 5.6403 6.7003 H 1 noname 0.0280 76 H39 -4.0757 7.2875 6.0872 H 1 noname 0.0280 77 H40 -2.5540 6.4449 5.7095 H 1 noname 0.0280 78 H41 -6.2227 4.4591 1.6598 H 1 noname 0.0623 79 H42 -6.6626 6.6349 2.4609 H 1 noname 0.0622 @BOND 1 1 3 2 2 1 4 2 3 1 9 1 4 1 19 1 5 2 6 2 6 2 7 2 7 2 29 1 8 2 33 1 9 5 22 2 10 15 8 1 11 8 22 1 12 8 54 1 13 9 23 1 14 9 24 1 15 10 26 1 16 10 27 1 17 10 30 1 18 25 11 1 19 11 66 1 20 11 67 1 21 12 13 1 22 12 15 1 23 12 16 1 24 12 19 1 25 13 14 1 26 13 20 1 27 13 21 1 28 14 17 1 29 14 18 1 30 14 38 1 31 15 17 1 32 15 39 1 33 16 18 1 34 16 40 1 35 16 41 1 36 17 42 1 37 17 43 1 38 18 44 1 39 18 45 1 40 19 46 1 41 19 47 1 42 20 48 1 43 20 49 1 44 20 50 1 45 21 51 1 46 21 52 1 47 21 53 1 48 22 25 1 49 23 26 1 50 23 55 1 51 23 56 1 52 24 27 1 53 24 57 1 54 24 58 1 55 25 28 1 56 25 59 1 57 26 62 1 58 26 63 1 59 27 60 1 60 27 61 1 61 28 29 1 62 28 64 1 63 28 65 1 64 29 68 1 65 29 69 1 66 30 31 1 67 30 32 2 68 31 34 2 69 31 35 1 70 32 36 1 71 32 70 1 72 33 71 1 73 33 72 1 74 33 73 1 75 34 37 1 76 34 74 1 77 35 75 1 78 35 76 1 79 35 77 1 80 36 37 2 81 36 78 1 82 37 79 1 @SUBSTRUCTURE 1 noname 1