@MOLECULE DB01622 60 63 1 SMALL USER_CHARGES @ATOM 1 S1 -6.3868 -2.7280 2.5435 S 1 noname -0.1159 2 O1 -5.5596 -2.5049 3.8829 O.2 1 noname -0.1977 3 O2 -5.4684 -3.4550 1.4682 O.2 1 noname -0.1977 4 N1 -6.9021 -1.1960 1.9212 N.3 1 noname 0.0039 5 C1 -7.7714 -3.7099 2.8776 C.2 1 noname 0.0208 6 C2 -5.7315 -0.3964 1.5639 C.3 1 noname 0.0047 7 C3 -7.6800 -0.4929 2.9401 C.3 1 noname 0.0047 8 C4 -8.2393 -3.8335 4.2131 C.2 1 noname 0.0211 9 C5 -8.4288 -4.3848 1.8121 C.2 1 noname -0.0028 10 C6 -9.3781 -4.6888 4.5139 C.2 1 noname 0.0183 11 C7 -9.6078 -5.1434 2.0483 C.2 1 noname -0.0131 12 N2 -9.7119 -5.0728 5.8461 N.3 1 noname -0.0060 13 C8 -10.0720 -5.2666 3.4010 C.2 1 noname 0.0031 14 C9 -10.9776 -5.5663 6.2774 C.2 1 noname -0.0054 15 C10 -8.5946 -5.2922 6.7538 C.3 1 noname 0.0094 16 S2 -11.4883 -6.2733 3.6369 S.3 1 noname -0.0923 17 C11 -11.8317 -6.2535 5.3579 C.2 1 noname -0.0260 18 C12 -11.3794 -5.5392 7.6778 C.2 1 noname -0.0515 19 C13 -8.2678 -6.7672 6.5288 C.3 1 noname -0.0267 20 C14 -12.9746 -7.0103 5.7869 C.2 1 noname -0.0367 21 C15 -12.5079 -6.2849 8.1082 C.2 1 noname -0.0583 22 C16 -6.9273 -7.0817 7.1534 C.3 1 noname -0.0004 23 C17 -13.2772 -7.0340 7.1764 C.2 1 noname -0.0768 24 N3 -6.3507 -8.2209 6.4329 N.3 1 noname -0.3006 25 C18 -5.4406 -8.8524 7.4157 C.3 1 noname 0.0111 26 C19 -5.8705 -7.8840 5.0507 C.3 1 noname 0.0111 27 C20 -4.1014 -9.3702 6.8126 C.3 1 noname 0.0108 28 C21 -4.3526 -7.5808 4.9766 C.3 1 noname 0.0108 29 N4 -3.5267 -8.5845 5.6886 N.3 1 noname -0.3037 30 C22 -2.2718 -7.9682 6.1162 C.3 1 noname -0.0132 31 H1 -5.2332 -0.0560 2.4716 H 1 noname 0.0408 32 H2 -5.0423 -1.0034 0.9769 H 1 noname 0.0408 33 H3 -6.0462 0.4664 0.9769 H 1 noname 0.0408 34 H4 -7.3421 -0.7983 3.9303 H 1 noname 0.0408 35 H5 -7.5422 0.5822 2.8247 H 1 noname 0.0408 36 H6 -8.7358 -0.7383 2.8247 H 1 noname 0.0408 37 H7 -7.7293 -3.2773 4.9996 H 1 noname 0.0656 38 H8 -8.0240 -4.3197 0.8022 H 1 noname 0.0639 39 H9 -10.1379 -5.6146 1.2206 H 1 noname 0.0635 40 H10 -7.7601 -4.6873 6.3990 H 1 noname 0.0439 41 H11 -8.9674 -5.1639 7.7700 H 1 noname 0.0439 42 H12 -10.8283 -4.9532 8.4133 H 1 noname 0.0639 43 H13 -9.0113 -7.3457 7.0772 H 1 noname 0.0293 44 H14 -8.1522 -6.9077 5.4541 H 1 noname 0.0293 45 H15 -13.5970 -7.5532 5.0756 H 1 noname 0.0635 46 H16 -12.7859 -6.2822 9.1622 H 1 noname 0.0623 47 H17 -6.2700 -6.2319 6.9694 H 1 noname 0.0431 48 H18 -7.1097 -7.4188 8.1738 H 1 noname 0.0431 49 H19 -14.1127 -7.6363 7.5330 H 1 noname 0.0623 50 H20 -5.1828 -8.0518 8.1089 H 1 noname 0.0443 51 H21 -5.9826 -9.7284 7.7722 H 1 noname 0.0443 52 H22 -6.0345 -8.7865 4.4618 H 1 noname 0.0443 53 H23 -6.3837 -6.9596 4.7857 H 1 noname 0.0443 54 H24 -3.3589 -9.2858 7.6062 H 1 noname 0.0443 55 H25 -4.3225 -10.3434 6.3744 H 1 noname 0.0443 56 H26 -4.0643 -7.6652 3.9289 H 1 noname 0.0443 57 H27 -4.1907 -6.6457 5.5129 H 1 noname 0.0443 58 H28 -2.2298 -7.9476 7.2052 H 1 noname 0.0394 59 H29 -1.4327 -8.5476 5.7312 H 1 noname 0.0394 60 H30 -2.2174 -6.9500 5.7312 H 1 noname 0.0394 @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 5 8 2 8 5 9 1 9 8 10 1 10 9 11 2 11 10 12 1 12 10 13 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 15 19 1 20 16 17 1 21 17 20 1 22 18 21 2 23 19 22 1 24 20 23 2 25 21 23 1 26 22 24 1 27 24 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 29 1 33 29 30 1 34 6 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 7 35 1 39 7 36 1 40 8 37 1 41 9 38 1 42 11 39 1 43 15 40 1 44 15 41 1 45 18 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 21 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 30 58 1 62 30 59 1 63 30 60 1 @SUBSTRUCTURE 1 noname 1