@MOLECULE DB04761 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 -2.3986 -0.7368 0.9832 O.2 1 noname -0.2848 2 C1 -1.3395 -0.8497 0.3289 C.2 1 noname 0.0452 3 N1 -0.9056 -2.0364 -0.3456 N.3 1 noname -0.0651 4 C2 -0.3515 0.2076 0.1327 C.2 1 noname 0.0772 5 C3 -1.8416 -3.1515 -0.2008 C.3 1 noname 0.0297 6 N2 0.9973 -0.0301 0.0055 N.2 1 noname -0.1731 7 C4 -0.8921 1.5082 0.1393 C.2 1 noname 0.0810 8 C5 -1.2891 -4.3097 -0.9174 C.2 1 noname -0.0137 9 C6 1.9332 0.9597 -0.1194 C.2 1 noname 0.0802 10 C7 0.0812 2.5205 0.0145 C.2 1 noname 0.0772 11 C8 -2.0261 -5.5238 -0.9261 C.2 1 noname 0.0057 12 C9 -0.0279 -4.2644 -1.6127 C.2 1 noname -0.0328 13 N3 1.4194 2.2267 -0.1061 N.2 1 noname -0.1731 14 C10 -0.4368 3.8899 0.0266 C.2 1 noname 0.0452 15 N4 -1.4755 -6.5873 -1.6084 N.2 1 noname -0.2518 16 C11 0.5245 -5.3584 -2.3067 C.2 1 noname -0.0244 17 O2 -1.6470 4.1822 0.1373 O.2 1 noname -0.2848 18 N5 0.6144 4.8522 -0.1041 N.3 1 noname -0.0651 19 C12 -0.2667 -6.5378 -2.2728 C.2 1 noname -0.0025 20 C13 0.0811 6.2170 -0.0922 C.3 1 noname 0.0297 21 C14 1.1602 7.1956 -0.2263 C.2 1 noname -0.0137 22 C15 0.8389 8.5895 -0.2359 C.2 1 noname 0.0057 23 C16 2.5291 6.7749 -0.3474 C.2 1 noname -0.0328 24 N6 1.8957 9.4716 -0.3650 N.2 1 noname -0.2518 25 C17 3.5997 7.7003 -0.4790 C.2 1 noname -0.0244 26 C18 3.2263 9.0656 -0.4828 C.2 1 noname -0.0025 27 H1 -0.0396 -2.0816 -0.8635 H 1 noname 0.1317 28 H2 -1.8665 -3.4107 0.8576 H 1 noname 0.0484 29 H3 -2.7598 -2.8649 -0.7135 H 1 noname 0.0484 30 H4 -1.9590 1.7114 0.2318 H 1 noname 0.0671 31 H5 2.9991 0.7558 -0.2211 H 1 noname 0.1061 32 H6 -2.9867 -5.6362 -0.4236 H 1 noname 0.0842 33 H7 0.5479 -3.3389 -1.6138 H 1 noname 0.0627 34 H8 1.4814 -5.2976 -2.8251 H 1 noname 0.0638 35 H9 1.5896 4.6045 -0.1918 H 1 noname 0.1317 36 H10 0.0681 -7.4437 -2.7783 H 1 noname 0.0839 37 H11 -0.5385 6.3157 -0.9835 H 1 noname 0.0484 38 H12 -0.3553 6.3710 0.8947 H 1 noname 0.0484 39 H13 -0.1795 8.9678 -0.1478 H 1 noname 0.0842 40 H14 2.7650 5.7107 -0.3391 H 1 noname 0.0627 41 H15 4.6386 7.3837 -0.5710 H 1 noname 0.0638 42 H16 3.9932 9.8341 -0.5802 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 8 11 2 11 8 12 1 12 9 13 2 13 10 14 1 14 10 13 1 15 11 15 1 16 12 16 2 17 14 17 2 18 14 18 1 19 15 19 2 20 16 19 1 21 18 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 3 27 1 30 5 28 1 31 5 29 1 32 7 30 1 33 9 31 1 34 11 32 1 35 12 33 1 36 16 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 20 38 1 41 22 39 1 42 23 40 1 43 25 41 1 44 26 42 1 @SUBSTRUCTURE 1 noname 1