@MOLECULE 50430345 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 0.1852 -0.8936 -0.8783 O.2 1 noname -0.2888 2 C1 -0.0266 0.3204 -0.6690 C.2 1 noname 0.0504 3 N1 0.9969 1.2046 -0.5154 N.3 1 noname 0.0396 4 C2 -1.3318 0.8334 -0.5817 C.2 1 noname 0.0332 5 C3 0.8072 2.5419 -0.2736 C.2 1 noname -0.0128 6 C4 -1.5060 2.2536 -0.3969 C.2 1 noname 0.0443 7 C5 -2.4743 -0.0138 -0.5775 C.2 1 noname 0.0134 8 N2 -0.4444 3.0700 -0.2500 N.2 1 noname -0.2212 9 C6 1.9764 3.3971 -0.0058 C.3 1 noname 0.0329 10 C7 -2.7634 2.8893 -0.3231 C.2 1 noname -0.0005 11 C8 -3.7430 0.5859 -0.3116 C.2 1 noname -0.0211 12 C9 1.8525 4.8227 -0.5522 C.3 1 noname 0.0247 13 C10 2.2973 3.6349 1.4740 C.3 1 noname 0.0080 14 C11 -3.8706 2.0185 -0.3021 C.2 1 noname -0.0129 15 C12 -4.8807 -0.1931 0.1505 C.2 1 noname 0.0099 16 C13 1.9435 4.8678 -2.0289 C.2 1 noname -0.0653 17 C14 2.8461 5.6465 0.2943 C.3 1 noname 0.0056 18 N3 3.2245 4.7850 1.4455 N.3 1 noname -0.3049 19 C15 -6.2278 0.1826 0.2480 C.2 1 noname 0.0275 20 C16 -4.8503 -1.4108 0.8454 C.2 1 noname -0.0740 21 C17 0.7933 5.3077 -2.7625 C.2 1 noname -0.0500 22 C18 3.1353 4.4486 -2.7134 C.2 1 noname -0.0500 23 C19 3.0952 5.5461 2.6871 C.3 1 noname -0.0133 24 N4 -6.8807 -0.7281 0.9677 N.2 1 noname -0.2990 25 N5 -6.0705 -1.6660 1.3260 N.3 1 noname -0.0307 26 C20 0.8307 5.3614 -4.1959 C.2 1 noname -0.0309 27 C21 3.1999 4.4900 -4.1333 C.2 1 noname -0.0309 28 C22 2.0436 4.9557 -4.8560 C.2 1 noname -0.0047 29 O2 2.1001 5.0138 -6.2035 O.3 1 noname -0.2781 30 C23 2.5796 6.2894 -6.6027 C.3 1 noname 0.0423 31 H1 1.9408 0.8519 -0.5842 H 1 noname 0.1386 32 H2 -2.3812 -1.0825 -0.7707 H 1 noname 0.0638 33 H3 2.7182 2.7807 -0.5135 H 1 noname 0.0399 34 H4 -2.8715 3.9733 -0.2851 H 1 noname 0.0645 35 H5 0.8644 5.2778 -0.4837 H 1 noname 0.0373 36 H6 1.3876 3.9603 1.9786 H 1 noname 0.0438 37 H7 2.8525 2.7761 1.8512 H 1 noname 0.0438 38 H8 -4.8625 2.4697 -0.2777 H 1 noname 0.0629 39 H9 3.7489 5.7985 -0.2971 H 1 noname 0.0437 40 H10 2.3116 6.5040 0.7033 H 1 noname 0.0437 41 H11 -6.7041 1.0652 -0.1788 H 1 noname 0.0863 42 H12 -3.9944 -2.0696 0.9922 H 1 noname 0.0813 43 H13 -0.1109 5.6018 -2.2296 H 1 noname 0.0626 44 H14 3.9990 4.0956 -2.1500 H 1 noname 0.0626 45 H15 3.0076 4.8578 3.5277 H 1 noname 0.0394 46 H16 3.9760 6.1740 2.8218 H 1 noname 0.0394 47 H17 2.2056 6.1740 2.6373 H 1 noname 0.0394 48 H18 -6.3437 -2.4615 1.8852 H 1 noname 0.1747 49 H19 -0.0350 5.6996 -4.7654 H 1 noname 0.0650 50 H20 4.1060 4.1751 -4.6507 H 1 noname 0.0650 51 H21 2.8039 6.8862 -5.7186 H 1 noname 0.0535 52 H22 3.4845 6.1674 -7.1979 H 1 noname 0.0535 53 H23 1.8184 6.7938 -7.1979 H 1 noname 0.0535 @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 2 8 9 5 1 9 6 10 1 10 6 8 1 11 7 11 2 12 12 9 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 12 17 1 19 13 18 1 20 15 19 1 21 15 20 2 22 16 21 2 23 16 22 1 24 17 18 1 25 18 23 1 26 19 24 2 27 20 25 1 28 21 26 1 29 22 27 2 30 24 25 1 31 26 28 2 32 27 28 1 33 28 29 1 34 29 30 1 35 3 31 1 36 7 32 1 37 9 33 1 38 10 34 1 39 12 35 1 40 13 36 1 41 13 37 1 42 14 38 1 43 17 39 1 44 17 40 1 45 19 41 1 46 20 42 1 47 21 43 1 48 22 44 1 49 23 45 1 50 23 46 1 51 23 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 30 51 1 56 30 52 1 57 30 53 1 @SUBSTRUCTURE 1 noname 1