@MOLECULE DB02565 47 47 1 SMALL USER_CHARGES @ATOM 1 O1 1.8959 -0.3966 3.4030 O.2 1 noname -0.2969 2 C1 1.5863 -0.3721 2.1922 C.2 1 noname 0.0047 3 N1 1.6714 -1.4886 1.4562 N.3 1 noname -0.0784 4 C2 1.1537 0.8133 1.6093 C.2 1 noname -0.0444 5 C3 1.4809 -2.7480 2.0610 C.3 1 noname 0.0030 6 C4 0.8094 0.8405 0.2629 C.2 1 noname -0.0197 7 C5 1.0654 1.9714 2.3729 C.2 1 noname -0.0197 8 C6 1.6304 -3.8475 1.0075 C.3 1 noname -0.0402 9 C7 0.3768 2.0259 -0.3200 C.2 1 noname -0.0527 10 C8 0.6328 3.1568 1.7900 C.2 1 noname -0.0527 11 C9 1.4236 -5.2141 1.6638 C.3 1 noname -0.0520 12 C10 0.2885 3.1841 0.4436 C.2 1 noname -0.0164 13 C11 1.5731 -6.3136 0.6104 C.3 1 noname -0.0528 14 N2 -0.1286 4.3268 -0.1184 N.3 1 noname -0.1369 15 C12 1.3663 -7.6801 1.2667 C.3 1 noname -0.0456 16 C13 0.9805 5.0310 -0.6303 C.3 1 noname -0.0087 17 C14 -0.7802 5.1168 0.8509 C.3 1 noname -0.0087 18 C15 1.5158 -8.7796 0.2133 C.3 1 noname 0.0142 19 C16 1.3225 -10.0568 0.8267 C.2 1 noname 0.0666 20 O2 1.4064 -11.1567 0.1016 O.3 1 noname -0.2524 21 N3 1.0693 -10.1333 2.0739 N.2 1 noname -0.1754 22 O3 0.8983 -11.2632 2.6165 O.3 1 noname -0.2007 23 H1 1.8737 -1.3838 0.4722 H 1 noname 0.1313 24 H2 2.2963 -2.8505 2.7771 H 1 noname 0.0433 25 H3 0.4476 -2.7481 2.4079 H 1 noname 0.0433 26 H4 0.8786 -0.0677 -0.3358 H 1 noname 0.0631 27 H5 1.3354 1.9501 3.4287 H 1 noname 0.0631 28 H6 0.8159 -3.7139 0.2956 H 1 noname 0.0279 29 H7 2.6646 -3.8163 0.6647 H 1 noname 0.0279 30 H8 0.1068 2.0473 -1.3758 H 1 noname 0.0639 31 H9 0.5635 4.0650 2.3887 H 1 noname 0.0639 32 H10 2.2381 -5.3476 2.3758 H 1 noname 0.0267 33 H11 0.3894 -5.2452 2.0067 H 1 noname 0.0267 34 H12 0.7586 -6.1800 -0.1016 H 1 noname 0.0267 35 H13 2.6073 -6.2824 0.2676 H 1 noname 0.0267 36 H14 2.1808 -7.8137 1.9787 H 1 noname 0.0271 37 H15 0.3321 -7.7113 1.6095 H 1 noname 0.0271 38 H16 1.5813 5.4124 0.1952 H 1 noname 0.0398 39 H17 1.5858 4.3611 -1.2410 H 1 noname 0.0398 40 H18 0.6318 5.8638 -1.2410 H 1 noname 0.0398 41 H19 -0.4985 4.7753 1.8470 H 1 noname 0.0398 42 H20 -0.4863 6.1591 0.7276 H 1 noname 0.0398 43 H21 -1.8594 5.0265 0.7276 H 1 noname 0.0398 44 H22 0.7006 -8.6718 -0.5022 H 1 noname 0.0354 45 H23 2.5493 -8.7742 -0.1331 H 1 noname 0.0354 46 H24 1.4645 -11.9190 0.6821 H 1 noname 0.2196 47 H25 0.9132 -11.1651 3.5714 H 1 noname 0.2482 @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 1 11 9 12 2 12 10 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 14 16 1 17 14 17 1 18 15 18 1 19 18 19 1 20 19 20 1 21 19 21 2 22 21 22 1 23 3 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 7 27 1 28 8 28 1 29 8 29 1 30 9 30 1 31 10 31 1 32 11 32 1 33 11 33 1 34 13 34 1 35 13 35 1 36 15 36 1 37 15 37 1 38 16 38 1 39 16 39 1 40 16 40 1 41 17 41 1 42 17 42 1 43 17 43 1 44 18 44 1 45 18 45 1 46 20 46 1 47 22 47 1 @SUBSTRUCTURE 1 noname 1