@MOLECULE 222594 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 0.0930 1.0942 1.1361 S.3 1 noname -0.0998 2 C1 1.3048 1.9462 0.2424 C.2 1 noname 0.0139 3 C2 -1.4683 1.1596 0.2427 C.3 1 noname -0.0134 4 C3 2.1482 1.3269 -0.7431 C.2 1 noname 0.0592 5 C4 1.5713 3.3297 0.4046 C.2 1 noname 0.0292 6 N1 3.1332 2.0077 -1.4346 N.2 1 noname -0.2275 7 N2 1.9388 0.0479 -1.1403 N.3 1 noname -0.0869 8 N3 2.5479 3.9527 -0.3332 N.2 1 noname -0.2523 9 C5 3.3567 3.3411 -1.2520 C.2 1 noname 0.0657 10 C6 2.5847 -1.0791 -0.4692 C.3 1 noname 0.0282 11 C7 1.2598 -0.1250 -2.4088 C.3 1 noname 0.0282 12 C8 4.3394 4.0315 -1.9517 C.2 1 noname -0.0182 13 C9 3.1093 -2.1845 -1.4681 C.3 1 noname 0.0599 14 C10 2.2546 -0.7650 -3.4368 C.3 1 noname 0.0599 15 C11 4.5266 5.3906 -1.7284 C.2 1 noname -0.0128 16 C12 5.1349 3.3628 -2.8749 C.2 1 noname -0.0128 17 O1 3.1534 -1.7870 -2.8907 O.3 1 noname -0.3786 18 C13 5.5093 6.0810 -2.4282 C.2 1 noname -0.0220 19 C14 6.1176 4.0532 -3.5747 C.2 1 noname -0.0220 20 C15 6.3048 5.4123 -3.3513 C.2 1 noname -0.0042 21 N4 7.2522 6.0779 -4.0260 N.3 1 noname -0.1236 22 C16 7.0886 7.3787 -4.3030 C.2 1 noname 0.1202 23 O2 6.0524 7.9713 -3.9321 O.2 1 noname -0.2544 24 N5 8.0360 8.0443 -4.9776 N.3 1 noname -0.1233 25 C17 7.8725 9.3452 -5.2547 C.2 1 noname -0.0057 26 C18 8.8552 10.0356 -5.9544 C.2 1 noname -0.0199 27 C19 6.7202 10.0041 -4.8422 C.2 1 noname -0.0199 28 C20 8.6856 11.3849 -6.2418 C.2 1 noname -0.0103 29 C21 6.5505 11.3534 -5.1296 C.2 1 noname -0.0103 30 C22 7.5332 12.0439 -5.8294 C.2 1 noname -0.0112 31 C23 7.3636 13.3932 -6.1168 C.2 1 noname 0.0067 32 O3 6.3274 13.9858 -5.7459 O.2 1 noname -0.2978 33 N6 8.3110 14.0588 -6.7914 N.3 1 noname -0.0883 34 H1 -2.2931 1.1941 0.9546 H 1 noname 0.0347 35 H2 -1.4915 2.0513 -0.3837 H 1 noname 0.0347 36 H3 -1.5659 0.2729 -0.3837 H 1 noname 0.0347 37 H4 1.0087 3.9323 1.1177 H 1 noname 0.0853 38 H5 3.4554 -0.6423 0.0198 H 1 noname 0.0459 39 H6 1.7928 -1.5301 0.1289 H 1 noname 0.0459 40 H7 0.4611 -0.8415 -2.2169 H 1 noname 0.0459 41 H8 1.0185 0.8817 -2.7502 H 1 noname 0.0459 42 H9 4.1521 -2.3712 -1.2115 H 1 noname 0.0580 43 H10 2.3871 -3.0005 -1.4421 H 1 noname 0.0580 44 H11 1.6500 -1.3041 -4.1663 H 1 noname 0.0580 45 H12 2.9236 0.0306 -3.7648 H 1 noname 0.0580 46 H13 3.9028 5.9149 -1.0045 H 1 noname 0.0630 47 H14 4.9881 2.2970 -3.0500 H 1 noname 0.0630 48 H15 5.6561 7.1468 -2.2530 H 1 noname 0.0639 49 H16 6.7414 3.5289 -4.2986 H 1 noname 0.0639 50 H17 8.0894 5.5991 -4.3256 H 1 noname 0.1385 51 H18 8.8733 7.5656 -5.2773 H 1 noname 0.1385 52 H19 9.7588 9.5189 -6.2779 H 1 noname 0.0639 53 H20 5.9495 9.4627 -4.2935 H 1 noname 0.0639 54 H21 9.4562 11.9263 -6.7906 H 1 noname 0.0631 55 H22 5.6469 11.8701 -4.8062 H 1 noname 0.0631 56 H23 9.1708 13.5939 -7.0456 H 1 noname 0.1274 57 H24 8.1652 15.0253 -7.0456 H 1 noname 0.1274 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 6 9 2 9 7 10 1 10 7 11 1 11 8 9 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 17 1 19 15 18 1 20 16 19 2 21 18 20 2 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 2 26 22 24 1 27 24 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 3 34 1 38 3 35 1 39 3 36 1 40 5 37 1 41 10 38 1 42 10 39 1 43 11 40 1 44 11 41 1 45 13 42 1 46 13 43 1 47 14 44 1 48 14 45 1 49 15 46 1 50 16 47 1 51 18 48 1 52 19 49 1 53 21 50 1 54 24 51 1 55 26 52 1 56 27 53 1 57 28 54 1 58 29 55 1 59 33 56 1 60 33 57 1 @SUBSTRUCTURE 1 noname 1