@MOLECULE 91667725 61 62 1 SMALL USER_CHARGES @ATOM 1 S1 0.1853 5.2389 -3.7322 S 1 noname -0.0357 2 S2 4.1160 6.5719 -1.0677 S 1 noname -0.0358 3 O1 3.0754 4.8968 -3.2596 O.3 1 noname -0.1786 4 O2 -1.2746 5.3459 -4.5768 O.3 1 noname -0.1470 5 O3 0.8817 6.6678 -3.6945 O.2 1 noname -0.1663 6 O4 -0.0967 4.7474 -2.2466 O.2 1 noname -0.1663 7 O5 4.9584 6.9635 0.3441 O.3 1 noname -0.1470 8 O6 2.9451 7.6234 -1.2951 O.2 1 noname -0.1664 9 O7 5.1114 6.6109 -2.3069 O.2 1 noname -0.1664 10 C1 -0.4855 -2.0946 -6.8684 C.3 1 noname -0.0533 11 C2 -1.0485 -3.0408 -7.9307 C.3 1 noname -0.0533 12 C3 -0.0150 -0.8007 -7.5357 C.3 1 noname -0.0530 13 C4 -1.5190 -4.3347 -7.2633 C.3 1 noname -0.0533 14 C5 0.5480 0.1456 -6.4734 C.3 1 noname -0.0492 15 C6 -2.0820 -5.2810 -8.3256 C.3 1 noname -0.0533 16 C7 1.0185 1.4395 -7.1408 C.3 1 noname 0.0064 17 C8 -2.5526 -6.5749 -7.6582 C.3 1 noname -0.0535 18 C9 1.5558 2.3424 -6.1271 C.2 1 noname -0.0369 19 C10 -3.1155 -7.5211 -8.7205 C.3 1 noname -0.0561 20 C11 0.7173 3.2499 -5.4901 C.2 1 noname 0.0276 21 C12 2.9056 2.2947 -5.7990 C.2 1 noname -0.0169 22 C13 -3.5861 -8.8150 -8.0531 C.3 1 noname -0.0654 23 C14 1.2288 4.1096 -4.5250 C.2 1 noname 0.0553 24 C15 2.5787 4.0618 -4.1969 C.2 1 noname 0.0703 25 C16 3.4171 3.1544 -4.8339 C.2 1 noname 0.0006 26 C17 2.9914 4.3118 -2.0458 C.2 1 noname 0.0785 27 C18 3.4444 4.9847 -0.9171 C.2 1 noname 0.0565 28 C19 2.4518 3.0365 -1.9248 C.2 1 noname 0.0017 29 C20 3.3579 4.3824 0.3326 C.2 1 noname 0.0307 30 C21 2.3653 2.4342 -0.6751 C.2 1 noname -0.0142 31 C22 2.8184 3.1071 0.4536 C.2 1 noname -0.0415 32 H1 -1.2615 -1.8653 -6.1380 H 1 noname 0.0266 33 H2 0.3563 -2.5715 -6.3664 H 1 noname 0.0266 34 H3 -1.8904 -2.5640 -8.4326 H 1 noname 0.0266 35 H4 -0.2725 -3.2701 -8.6610 H 1 noname 0.0266 36 H5 -0.8568 -0.3238 -8.0377 H 1 noname 0.0267 37 H6 0.7610 -1.0300 -8.2661 H 1 noname 0.0267 38 H7 -2.2950 -4.1054 -6.5330 H 1 noname 0.0266 39 H8 -0.6772 -4.8116 -6.7613 H 1 noname 0.0266 40 H9 -0.2280 0.3749 -5.7431 H 1 noname 0.0270 41 H10 1.3898 -0.3313 -5.9715 H 1 noname 0.0270 42 H11 -2.9239 -4.8041 -8.8275 H 1 noname 0.0266 43 H12 -1.3060 -5.5103 -9.0559 H 1 noname 0.0266 44 H13 0.1767 1.9163 -7.6428 H 1 noname 0.0316 45 H14 1.7945 1.2102 -7.8711 H 1 noname 0.0316 46 H15 -3.3286 -6.3456 -6.9279 H 1 noname 0.0266 47 H16 -1.7107 -7.0518 -7.1563 H 1 noname 0.0266 48 H17 -3.9574 -7.0443 -9.2225 H 1 noname 0.0264 49 H18 -2.3395 -7.7504 -9.4508 H 1 noname 0.0264 50 H19 -0.2732 3.2849 -5.7309 H 1 noname 0.0643 51 H20 3.5209 1.6289 -6.2664 H 1 noname 0.0626 52 H21 -3.9871 -9.4892 -8.8099 H 1 noname 0.0230 53 H22 -4.3621 -8.5857 -7.3228 H 1 noname 0.0230 54 H23 -2.7442 -9.2919 -7.5512 H 1 noname 0.0230 55 H24 4.4076 3.1194 -4.5931 H 1 noname 0.0650 56 H25 2.1194 2.5427 -2.7531 H 1 noname 0.0650 57 H26 3.6904 4.8762 1.1609 H 1 noname 0.0640 58 H27 1.9694 1.4983 -0.5863 H 1 noname 0.0623 59 H28 2.7549 2.6651 1.3707 H 1 noname 0.0623 60 H29 -1.6022 6.2691 -4.5473 H 1 noname 0.2388 61 H30 4.9316 7.9334 0.4821 H 1 noname 0.2388 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 23 1 5 2 7 1 6 2 8 2 7 2 9 2 8 2 27 1 9 3 24 1 10 3 26 1 11 4 60 1 12 7 61 1 13 10 11 1 14 10 12 1 15 10 32 1 16 10 33 1 17 11 13 1 18 11 34 1 19 11 35 1 20 12 14 1 21 12 36 1 22 12 37 1 23 13 15 1 24 13 38 1 25 13 39 1 26 14 16 1 27 14 40 1 28 14 41 1 29 15 17 1 30 15 42 1 31 15 43 1 32 16 18 1 33 16 44 1 34 16 45 1 35 17 19 1 36 17 46 1 37 17 47 1 38 18 20 2 39 18 21 1 40 19 22 1 41 19 48 1 42 19 49 1 43 20 23 1 44 20 50 1 45 21 25 2 46 21 51 1 47 22 52 1 48 22 53 1 49 22 54 1 50 23 24 2 51 24 25 1 52 25 55 1 53 26 27 1 54 26 28 2 55 27 29 2 56 28 30 1 57 28 56 1 58 29 31 1 59 29 57 1 60 30 31 2 61 30 58 1 62 31 59 1 @SUBSTRUCTURE 1 noname 1