@MOLECULE 60 63 1 SMALL USER_CHARGES @ATOM 1 C1 8.9423 -4.7965 -10.4505 C.3 1 noname -0.0386 2 C2 10.1956 -5.0913 -9.6119 C.3 1 noname -0.0386 3 C3 9.7263 -4.8259 -8.1747 C.3 1 noname 0.0071 4 N1 8.7655 -3.7704 -8.3148 N.3 1 noname -0.0485 5 C4 8.1818 -3.7388 -9.6224 C.3 1 noname 0.0071 6 C5 8.4531 -2.8782 -7.3083 C.2 1 noname 0.0424 7 O1 9.0585 -2.9845 -6.2157 O.2 1 noname -0.2732 8 N2 7.5131 -1.8967 -7.5096 N.3 1 noname -0.1356 9 C6 7.0730 -0.8782 -6.6941 C.2 1 noname -0.0220 10 C7 6.0675 -0.0456 -7.2387 C.2 1 noname -0.0539 11 C8 5.5645 1.0552 -6.5251 C.2 1 noname -0.0543 12 C9 6.0553 1.3409 -5.2415 C.2 1 noname -0.0542 13 C10 7.0405 0.5183 -4.6477 C.2 1 noname -0.0224 14 C11 7.5397 -0.5792 -5.3872 C.2 1 noname -0.0290 15 N3 7.5818 0.7337 -3.4079 N.3 1 noname 0.0314 16 C12 7.0529 1.4018 -2.3467 C.2 1 noname 0.0853 17 N4 7.8632 1.6672 -1.2913 N.2 1 noname -0.2572 18 C13 7.4134 2.3100 -0.1843 C.2 1 noname 0.0306 19 C14 6.0678 2.7100 -0.0962 C.2 1 noname -0.0030 20 C15 5.2200 2.4233 -1.1870 C.2 1 noname 0.0600 21 N5 5.7533 1.7869 -2.2648 N.2 1 noname -0.2336 22 N6 3.8983 2.7642 -1.1592 N.3 1 noname -0.0984 23 C16 2.9615 2.5643 -2.2263 C.3 1 noname 0.0027 24 C17 2.6813 1.0638 -2.5002 C.3 1 noname -0.0271 25 C18 1.6182 0.8073 -3.5928 C.3 1 noname 0.0042 26 N7 1.5173 -0.5995 -3.7991 N.3 1 noname -0.0723 27 C19 0.6739 -1.2335 -4.6519 C.2 1 noname 0.0339 28 O2 -0.1726 -0.5962 -5.3228 O.2 1 noname -0.2897 29 C20 0.7788 -2.6334 -4.7804 C.2 1 noname 0.0540 30 C21 -0.0765 -3.5081 -5.4687 C.2 1 noname 0.0097 31 C22 0.2817 -4.8682 -5.4379 C.2 1 noname -0.0137 32 C23 1.4407 -5.1582 -4.7179 C.2 1 noname 0.0273 33 S1 2.0459 -3.6396 -4.0923 S.3 1 noname -0.1880 34 I1 5.4162 3.6867 1.5905 I 1 noname -0.0391 35 H1 9.2646 -4.3285 -11.3807 H 1 noname 0.0280 36 H2 8.3370 -5.7026 -10.4775 H 1 noname 0.0280 37 H3 10.4221 -6.1537 -9.7030 H 1 noname 0.0280 38 H4 10.9534 -4.3491 -9.8628 H 1 noname 0.0280 39 H5 9.1860 -5.7001 -7.8115 H 1 noname 0.0436 40 H6 10.5591 -4.4219 -7.5991 H 1 noname 0.0436 41 H7 7.1482 -4.0642 -9.5045 H 1 noname 0.0436 42 H8 8.3993 -2.7521 -10.0313 H 1 noname 0.0436 43 H9 7.0678 -1.9296 -8.4156 H 1 noname 0.1385 44 H10 5.6709 -0.2573 -8.2316 H 1 noname 0.0639 45 H11 4.7941 1.6872 -6.9671 H 1 noname 0.0623 46 H12 5.6692 2.2062 -4.7028 H 1 noname 0.0639 47 H13 8.3050 -1.2118 -4.9376 H 1 noname 0.0656 48 H14 8.5012 0.3447 -3.2544 H 1 noname 0.1373 49 H15 8.1218 2.5019 0.6216 H 1 noname 0.0853 50 H16 3.5946 3.1907 -0.2955 H 1 noname 0.1296 51 H17 2.0348 3.0112 -1.8664 H 1 noname 0.0433 52 H18 3.4569 2.9721 -3.1075 H 1 noname 0.0433 53 H19 3.6121 0.6543 -2.8925 H 1 noname 0.0293 54 H20 2.2575 0.6673 -1.5775 H 1 noname 0.0293 55 H21 0.6474 1.1180 -3.2068 H 1 noname 0.0433 56 H22 1.9871 1.2164 -4.5333 H 1 noname 0.0433 57 H23 2.1164 -1.2231 -3.2773 H 1 noname 0.1313 58 H24 -0.9632 -3.1534 -5.9942 H 1 noname 0.0639 59 H25 -0.2988 -5.6439 -5.9374 H 1 noname 0.0631 60 H26 1.7596 -6.1991 -4.6636 H 1 noname 0.0739 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 4 6 1 7 6 7 2 8 6 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 12 2 13 12 13 1 14 13 14 2 15 9 14 1 16 13 15 1 17 15 16 1 18 16 17 2 19 17 18 1 20 18 19 2 21 19 20 1 22 20 21 2 23 16 21 1 24 20 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 2 31 27 29 1 32 29 30 2 33 30 31 1 34 31 32 2 35 32 33 1 36 29 33 1 37 19 34 1 38 1 35 1 39 1 36 1 40 2 37 1 41 2 38 1 42 3 39 1 43 3 40 1 44 5 41 1 45 5 42 1 46 8 43 1 47 10 44 1 48 11 45 1 49 12 46 1 50 14 47 1 51 15 48 1 52 18 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 24 54 1 58 25 55 1 59 25 56 1 60 26 57 1 61 30 58 1 62 31 59 1 63 32 60 1 @SUBSTRUCTURE 1 noname 1