@MOLECULE DB04741 66 67 1 SMALL USER_CHARGES @ATOM 1 S1 0.7828 -0.5302 -2.1253 S.3 1 noname -0.1808 2 C1 -0.8517 -0.5354 -2.7841 C.2 1 noname 0.0952 3 C2 1.1351 1.1837 -2.3229 C.2 1 noname 0.0468 4 N1 -1.0674 0.7538 -3.1328 N.2 1 noname -0.1941 5 C3 -1.6304 -1.6259 -3.1960 C.2 1 noname 0.0680 6 C4 -0.0594 1.6458 -2.9042 C.2 1 noname 0.0504 7 N2 -2.9284 -1.4573 -3.6376 N.2 1 noname -0.1915 8 C5 -1.0242 -2.8926 -3.3232 C.2 1 noname 0.0836 9 C6 -0.2076 2.9572 -3.2325 C.2 1 noname -0.0059 10 C7 -3.5419 -2.4314 -4.3685 C.2 1 noname 0.0847 11 S2 -2.2316 -3.6223 -4.3841 S.3 1 noname -0.1576 12 C8 -1.3423 3.3812 -3.7817 C.2 1 noname -0.0401 13 C9 -4.8760 -2.4781 -4.9596 C.3 1 noname 0.0264 14 C10 -1.4981 4.7601 -4.1269 C.3 1 noname 0.0842 15 C11 -4.8284 -1.9470 -6.2865 C.2 1 noname -0.0718 16 C12 -5.8393 -1.6455 -4.1112 C.3 1 noname -0.0525 17 O1 -2.7844 4.9639 -4.6929 O.3 1 noname -0.3765 18 C13 -0.4252 5.1557 -5.1433 C.3 1 noname 0.0327 19 C14 -5.1806 -2.7065 -7.3199 C.2 1 noname -0.0695 20 C15 -3.7802 4.5967 -3.7495 C.3 1 noname 0.0364 21 C16 -0.5810 6.5347 -5.4885 C.2 1 noname 0.0007 22 C17 -0.5714 4.2957 -6.4002 C.3 1 noname -0.0536 23 C18 -5.1363 -2.2124 -8.5539 C.2 1 noname -0.0712 24 O2 0.0482 7.4641 -4.7938 O.3 1 noname -0.2825 25 C19 -1.3598 6.8807 -6.5096 C.2 1 noname 0.0571 26 C20 -5.4885 -2.9719 -9.5874 C.2 1 noname -0.0764 27 C21 1.3211 7.7082 -5.3737 C.3 1 noname 0.0419 28 C22 -2.0080 5.9230 -7.2255 C.2 1 noname 0.0225 29 C23 -5.4409 -2.4407 -10.9142 C.3 1 noname -0.0287 30 O3 -2.7399 6.2482 -8.1851 O.2 1 noname -0.2979 31 N3 -1.8620 4.6309 -6.9020 N.3 1 noname -0.0887 32 C24 -5.8928 -3.5119 -11.9089 C.3 1 noname -0.0593 33 C25 -6.3701 -1.2292 -11.0122 C.3 1 noname -0.0593 34 H1 1.9671 1.8569 -2.1164 H 1 noname 0.0763 35 H2 -0.0871 -3.1700 -2.8407 H 1 noname 0.0764 36 H3 0.5918 3.6763 -3.0536 H 1 noname 0.0643 37 H4 -2.1140 2.6283 -3.9424 H 1 noname 0.0604 38 H5 -5.1852 -3.5201 -5.0429 H 1 noname 0.0417 39 H6 -1.4553 5.3407 -3.2054 H 1 noname 0.0655 40 H7 -4.5132 -0.9295 -6.5178 H 1 noname 0.0583 41 H8 -5.6369 -1.8204 -3.0546 H 1 noname 0.0240 42 H9 -5.7015 -0.5881 -4.3374 H 1 noname 0.0240 43 H10 -6.8656 -1.9347 -4.3374 H 1 noname 0.0240 44 H11 0.5743 5.0662 -4.7176 H 1 noname 0.0400 45 H12 -5.5056 -3.7338 -7.1555 H 1 noname 0.0619 46 H13 -3.3945 4.7390 -2.7400 H 1 noname 0.0529 47 H14 -4.6632 5.2197 -3.8922 H 1 noname 0.0529 48 H15 -4.0474 3.5496 -3.8922 H 1 noname 0.0529 49 H16 -0.5394 3.2415 -6.1249 H 1 noname 0.0238 50 H17 -1.5236 4.5164 -6.8827 H 1 noname 0.0238 51 H18 0.2445 4.5164 -7.0885 H 1 noname 0.0238 52 H19 -4.8113 -1.1851 -8.7183 H 1 noname 0.0619 53 H20 -1.4656 7.9369 -6.7570 H 1 noname 0.0699 54 H21 -5.8038 -3.9894 -9.3561 H 1 noname 0.0578 55 H22 2.0591 7.8497 -4.5841 H 1 noname 0.0535 56 H23 1.6083 6.8571 -5.9912 H 1 noname 0.0535 57 H24 1.2732 8.6052 -5.9912 H 1 noname 0.0535 58 H25 -4.4024 -2.1567 -11.0844 H 1 noname 0.0340 59 H26 -2.6761 4.0457 -6.7800 H 1 noname 0.1274 60 H27 -0.9378 4.2421 -6.7800 H 1 noname 0.1274 61 H28 -6.2598 -4.3818 -11.3643 H 1 noname 0.0236 62 H29 -6.6902 -3.1125 -12.5355 H 1 noname 0.0236 63 H30 -5.0502 -3.8044 -12.5355 H 1 noname 0.0236 64 H31 -6.6308 -0.8893 -10.0099 H 1 noname 0.0236 65 H32 -5.8646 -0.4260 -11.5482 H 1 noname 0.0236 66 H33 -7.2769 -1.5093 -11.5482 H 1 noname 0.0236 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 5 7 1 8 5 8 2 9 6 9 1 10 7 10 2 11 8 11 1 12 9 12 2 13 10 13 1 14 10 11 1 15 12 14 1 16 13 15 1 17 13 16 1 18 14 17 1 19 14 18 1 20 15 19 2 21 17 20 1 22 18 21 1 23 18 22 1 24 19 23 1 25 21 24 1 26 21 25 2 27 23 26 2 28 24 27 1 29 25 28 1 30 26 29 1 31 28 30 2 32 28 31 1 33 29 32 1 34 29 33 1 35 3 34 1 36 8 35 1 37 9 36 1 38 12 37 1 39 13 38 1 40 14 39 1 41 15 40 1 42 16 41 1 43 16 42 1 44 16 43 1 45 18 44 1 46 19 45 1 47 20 46 1 48 20 47 1 49 20 48 1 50 22 49 1 51 22 50 1 52 22 51 1 53 23 52 1 54 25 53 1 55 26 54 1 56 27 55 1 57 27 56 1 58 27 57 1 59 29 58 1 60 31 59 1 61 31 60 1 62 32 61 1 63 32 62 1 64 32 63 1 65 33 64 1 66 33 65 1 67 33 66 1 @SUBSTRUCTURE 1 noname 1