@MOLECULE 50343751 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 6.6390 -2.6552 9.2691 O.2 1 noname -0.2747 2 C1 5.8605 -2.4909 8.3050 C.2 1 noname 0.0382 3 N1 4.5582 -2.7768 8.4392 N.3 1 noname -0.1343 4 N2 6.3282 -2.0289 7.1374 N.3 1 noname -0.0587 5 C2 3.7237 -2.6007 7.4057 C.2 1 noname -0.0036 6 C3 7.4411 -1.1635 7.1165 C.3 1 noname 0.0011 7 C4 4.2423 -2.7503 6.0797 C.2 1 noname -0.0223 8 C5 2.3583 -2.2724 7.6826 C.2 1 noname -0.0223 9 C6 7.7677 -0.7873 5.6699 C.3 1 noname -0.0521 10 C7 3.3454 -2.5564 4.9815 C.2 1 noname -0.0121 11 C8 1.4792 -2.0830 6.5706 C.2 1 noname -0.0121 12 C9 1.9757 -2.2217 5.2160 C.2 1 noname -0.0185 13 C10 1.1321 -2.0297 4.0895 C.2 1 noname 0.0742 14 N3 -0.1439 -1.6733 4.3013 N.2 1 noname -0.2278 15 N4 1.5222 -2.1661 2.7921 N.2 1 noname -0.2399 16 C11 -1.0606 -1.5166 3.3291 C.2 1 noname 0.0587 17 C12 0.6535 -1.9527 1.7599 C.2 1 noname 0.0452 18 N5 -2.2834 -1.3116 3.7777 N.3 1 noname -0.0871 19 C13 -0.6720 -1.6627 1.9901 C.2 1 noname 0.0168 20 C14 0.9198 -1.8828 0.3307 C.3 1 noname 0.1311 21 C15 -2.7335 0.0447 3.9825 C.3 1 noname 0.0365 22 C16 -2.8756 -2.5166 4.2963 C.3 1 noname 0.0284 23 C17 -1.4096 -1.5305 0.7456 C.3 1 noname 0.0782 24 O2 -0.3532 -1.4876 -0.2470 O.3 1 noname -0.3615 25 C18 1.9847 -0.7969 0.0694 C.3 1 noname 0.0778 26 C19 1.4044 -3.2216 -0.2566 C.3 1 noname -0.0277 27 C20 -3.7363 0.0842 5.1622 C.3 1 noname 0.0625 28 C21 -3.4199 0.5514 2.7125 C.3 1 noname -0.0469 29 C22 -3.0301 -2.2448 5.8206 C.3 1 noname 0.0599 30 O3 1.5036 0.4579 0.5282 O.3 1 noname -0.3928 31 O4 -3.5518 -0.9263 6.1920 O.3 1 noname -0.3783 32 H1 4.2057 -3.1250 9.3193 H 1 noname 0.1384 33 H2 5.8547 -2.3250 6.2958 H 1 noname 0.1323 34 H3 7.1158 -0.2625 7.6367 H 1 noname 0.0430 35 H4 8.2707 -1.7507 7.5104 H 1 noname 0.0430 36 H5 5.2888 -3.0042 5.9113 H 1 noname 0.0639 37 H6 1.9996 -2.1699 8.7068 H 1 noname 0.0639 38 H7 7.9009 -1.6941 5.0799 H 1 noname 0.0243 39 H8 6.9493 -0.2000 5.2536 H 1 noname 0.0243 40 H9 8.6856 -0.2000 5.6455 H 1 noname 0.0243 41 H10 3.7079 -2.6645 3.9592 H 1 noname 0.0630 42 H11 0.4342 -1.8339 6.7550 H 1 noname 0.0630 43 H12 -1.8388 0.6296 4.1955 H 1 noname 0.0492 44 H13 -3.8656 -2.5963 3.8473 H 1 noname 0.0459 45 H14 -2.1449 -3.3119 4.1494 H 1 noname 0.0459 46 H15 -1.9844 -2.4437 0.5912 H 1 noname 0.0620 47 H16 -1.9130 -0.5637 0.7485 H 1 noname 0.0620 48 H17 2.8538 -1.0164 0.6896 H 1 noname 0.0598 49 H18 2.0989 -0.6848 -1.0088 H 1 noname 0.0598 50 H19 1.6521 -3.9059 0.5549 H 1 noname 0.0265 51 H20 0.6152 -3.6561 -0.8701 H 1 noname 0.0265 52 H21 2.2889 -3.0503 -0.8701 H 1 noname 0.0265 53 H22 -3.5676 1.0269 5.6829 H 1 noname 0.0582 54 H23 -4.7178 -0.1395 4.7443 H 1 noname 0.0582 55 H24 -3.7448 -0.2979 2.1115 H 1 noname 0.0247 56 H25 -4.2850 1.1566 2.9838 H 1 noname 0.0247 57 H26 -2.7191 1.1566 2.1374 H 1 noname 0.0247 58 H27 -3.7852 -2.9415 6.1848 H 1 noname 0.0580 59 H28 -2.0250 -2.2612 6.2420 H 1 noname 0.0580 60 H29 1.4999 0.4676 1.4882 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 20 17 1 21 17 19 1 22 21 18 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 20 26 1 28 21 27 1 29 21 28 1 30 22 29 1 31 23 24 1 32 25 30 1 33 27 31 1 34 29 31 1 35 3 32 1 36 4 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 9 40 1 44 10 41 1 45 11 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 30 60 1 @SUBSTRUCTURE 1 noname 1