@MOLECULE 72710651 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 6.5339 1.5045 4.4077 O.3 1 noname -0.3777 2 O2 7.6764 4.3735 2.3780 O.3 1 noname -0.3903 3 O3 4.5628 5.0804 3.8160 O.3 1 noname -0.2172 4 O4 4.3851 4.6548 1.6115 O.2 1 noname -0.2538 5 O5 -2.8970 2.9654 -3.1805 O.3 1 noname -0.2759 6 N1 4.7798 3.0329 -0.7930 N.3 1 noname -0.2943 7 N2 1.1541 3.1277 -0.4984 N.3 1 noname -0.0836 8 C1 5.1274 1.7060 1.7790 C.3 1 noname -0.0206 9 C2 6.3671 1.9146 0.8415 C.3 1 noname -0.0222 10 C3 3.8038 1.4683 0.9850 C.3 1 noname -0.0280 11 C4 5.0281 2.7427 2.9849 C.3 1 noname 0.0768 12 C5 3.5733 2.7000 0.0580 C.3 1 noname 0.0485 13 C6 6.0922 3.1104 -0.1085 C.3 1 noname 0.0021 14 C7 7.6944 2.1036 1.6275 C.3 1 noname -0.0201 15 C8 6.3843 2.7546 3.7663 C.3 1 noname 0.0955 16 C9 7.6261 3.0341 2.8642 C.3 1 noname 0.0814 17 C10 2.3758 2.6367 -0.7980 C.2 1 noname -0.1118 18 C11 4.9806 2.3387 -2.0902 C.3 1 noname 0.0030 19 C12 2.4651 2.1448 -2.0942 C.2 1 noname -0.0278 20 C13 3.7197 1.7231 -2.7638 C.3 1 noname 0.0257 21 C14 4.6342 4.2381 2.7634 C.2 1 noname 0.1379 22 C15 1.1564 2.2336 -2.5729 C.2 1 noname -0.0378 23 C16 0.3871 2.8664 -1.5626 C.2 1 noname -0.0794 24 C17 5.4537 1.3015 5.3069 C.3 1 noname 0.0361 25 C18 0.5805 1.8220 -3.8108 C.2 1 noname -0.0292 26 C19 -1.0118 3.1335 -1.7274 C.2 1 noname -0.0118 27 C20 -0.8070 2.0837 -3.9832 C.2 1 noname -0.0208 28 C21 -1.5857 2.7327 -2.9599 C.2 1 noname 0.0108 29 C22 -3.0563 4.2401 -3.7857 C.3 1 noname 0.0423 30 H1 5.2852 0.7331 2.2300 H 1 noname 0.0316 31 H2 6.5308 1.0217 0.2145 H 1 noname 0.0320 32 H3 2.9720 1.3787 1.6837 H 1 noname 0.0289 33 H4 3.9361 0.5877 0.3563 H 1 noname 0.0289 34 H5 4.2241 2.3998 3.6516 H 1 noname 0.0440 35 H6 3.3439 3.5128 0.7228 H 1 noname 0.0531 36 H7 6.1546 4.0425 0.4531 H 1 noname 0.0433 37 H8 6.8912 3.1458 -0.8491 H 1 noname 0.0433 38 H9 8.0814 1.1295 1.9266 H 1 noname 0.0297 39 H10 8.4564 2.4806 0.9453 H 1 noname 0.0297 40 H11 6.3460 3.4807 4.5805 H 1 noname 0.0638 41 H12 8.5307 2.8870 3.4606 H 1 noname 0.0627 42 H13 5.4741 3.0128 -2.7904 H 1 noname 0.0434 43 H14 5.6867 1.5227 -1.9362 H 1 noname 0.0434 44 H15 3.6881 2.0171 -3.8129 H 1 noname 0.0330 45 H16 3.7407 0.6335 -2.7421 H 1 noname 0.0330 46 H17 0.8879 3.5768 0.3191 H 1 noname 0.1525 47 H18 7.6354 4.9969 3.1331 H 1 noname 0.2105 48 H19 5.5691 0.3372 5.8017 H 1 noname 0.0529 49 H20 4.5139 1.3166 4.7550 H 1 noname 0.0529 50 H21 5.4490 2.0950 6.0541 H 1 noname 0.0529 51 H22 4.7545 6.0338 3.6945 H 1 noname 0.2213 52 H23 1.1344 1.3639 -4.5346 H 1 noname 0.0630 53 H24 -1.5631 3.5865 -0.9985 H 1 noname 0.0670 54 H25 -1.2616 1.8051 -4.8528 H 1 noname 0.0650 55 H26 -4.1151 4.4280 -3.9639 H 1 noname 0.0535 56 H27 -2.6571 5.0089 -3.1241 H 1 noname 0.0535 57 H28 -2.5189 4.2618 -4.7338 H 1 noname 0.0535 @BOND 1 15 1 1 2 1 24 1 3 16 2 1 4 2 47 1 5 3 21 1 6 3 51 1 7 4 21 2 8 5 28 1 9 5 29 1 10 6 12 1 11 6 13 1 12 6 18 1 13 7 17 1 14 7 23 1 15 7 46 1 16 8 9 1 17 8 10 1 18 8 11 1 19 8 30 1 20 9 13 1 21 9 14 1 22 9 31 1 23 10 12 1 24 10 32 1 25 10 33 1 26 11 15 1 27 11 21 1 28 11 34 1 29 12 17 1 30 12 35 1 31 13 36 1 32 13 37 1 33 14 16 1 34 14 38 1 35 14 39 1 36 15 16 1 37 15 40 1 38 16 41 1 39 17 19 2 40 18 20 1 41 18 42 1 42 18 43 1 43 19 20 1 44 19 22 1 45 20 44 1 46 20 45 1 47 22 23 2 48 22 25 1 49 23 26 1 50 24 48 1 51 24 49 1 52 24 50 1 53 25 27 2 54 25 52 1 55 26 28 2 56 26 53 1 57 27 28 1 58 27 54 1 59 29 55 1 60 29 56 1 61 29 57 1 @SUBSTRUCTURE 1 noname 1