@MOLECULE 117587572 62 68 1 SMALL USER_CHARGES @ATOM 1 O1 6.9789 -0.1338 1.7654 O.2 1 noname -0.2745 2 O2 4.6058 4.3376 -0.3607 O.2 1 noname -0.2878 3 O3 3.0105 1.4780 4.9092 O.3 1 noname -0.2449 4 O4 2.7433 -0.8856 5.1377 O.3 1 noname -0.2453 5 N1 4.9705 1.9435 -0.2378 N.3 1 noname -0.0470 6 N2 2.6798 -0.5111 -1.6582 N.3 1 noname -0.0662 7 N3 6.6163 2.2514 2.0612 N.3 1 noname 0.0756 8 N4 7.2936 2.3458 3.1135 N.2 1 noname -0.2681 9 C1 6.2853 1.2011 -0.2002 C.3 1 noname 0.0977 10 C2 3.6862 1.1474 -0.0187 C.3 1 noname 0.0816 11 C3 6.2864 -0.0967 -1.0348 C.3 1 noname -0.0009 12 C4 3.7365 0.1023 -1.0860 C.2 1 noname -0.0870 13 C5 4.9404 -0.4431 -1.5445 C.2 1 noname -0.0198 14 C6 4.5913 -1.2782 -2.5849 C.2 1 noname -0.0289 15 C7 6.6670 0.9753 1.2807 C.2 1 noname 0.1055 16 C8 3.4356 0.5625 1.3591 C.2 1 noname -0.0442 17 C9 5.0576 3.3471 0.2536 C.2 1 noname 0.0575 18 C10 3.1761 -1.3325 -2.5994 C.2 1 noname -0.0860 19 C11 5.7815 3.4240 1.6273 C.3 1 noname 0.1023 20 C12 5.3904 -1.9214 -3.5758 C.2 1 noname -0.0394 21 C13 3.3277 1.4419 2.4847 C.2 1 noname -0.0077 22 C14 3.2657 -0.8591 1.5597 C.2 1 noname -0.0497 23 C15 2.4686 -2.0962 -3.5686 C.2 1 noname -0.0437 24 C16 3.1090 0.8455 3.7466 C.2 1 noname 0.0333 25 C17 4.6858 -2.6403 -4.5809 C.2 1 noname -0.0540 26 C18 3.2573 -2.7435 -4.5680 C.2 1 noname -0.0511 27 C19 3.0191 -1.4602 2.8108 C.2 1 noname -0.0154 28 C20 2.9608 -0.5382 3.8704 C.2 1 noname 0.0309 29 C21 2.7729 0.3826 5.8151 C.3 1 noname 0.1587 30 C22 6.8899 3.0898 4.0669 C.2 1 noname 0.0088 31 C23 7.6078 3.1898 5.1821 C.2 1 noname -0.0182 32 C24 7.1866 3.9659 6.1767 C.2 1 noname -0.0385 33 C25 7.9206 4.0681 7.3170 C.2 1 noname -0.0449 34 C26 7.4805 4.8792 8.3565 C.2 1 noname -0.0513 35 C27 9.1110 3.3615 7.4431 C.2 1 noname -0.0513 36 C28 8.2307 4.9837 9.5220 C.2 1 noname -0.0590 37 C29 9.8612 3.4659 8.6086 C.2 1 noname -0.0590 38 C30 9.4210 4.2771 9.6480 C.2 1 noname -0.0623 39 H1 7.0903 1.8043 -0.6349 H 1 noname 0.0573 40 H2 2.8342 1.7983 -0.2532 H 1 noname 0.0588 41 H3 6.6678 -0.9183 -0.4284 H 1 noname 0.0338 42 H4 6.9418 -0.0169 -1.9021 H 1 noname 0.0338 43 H5 1.7446 -0.3842 -1.4341 H 1 noname 0.1525 44 H6 5.0578 3.6629 2.4066 H 1 noname 0.0553 45 H7 6.3775 4.3353 1.6762 H 1 noname 0.0553 46 H8 6.4090 -1.8690 -3.5643 H 1 noname 0.0629 47 H9 3.4054 2.4535 2.3798 H 1 noname 0.0654 48 H10 3.3284 -1.4667 0.7429 H 1 noname 0.0627 49 H11 1.4520 -2.1773 -3.5508 H 1 noname 0.0642 50 H12 5.2107 -3.0932 -5.3291 H 1 noname 0.0622 51 H13 2.7917 -3.2929 -5.2904 H 1 noname 0.0623 52 H14 2.8953 -2.4651 2.9350 H 1 noname 0.0651 53 H15 1.8276 0.5393 6.3346 H 1 noname 0.0892 54 H16 3.5262 0.3731 6.6029 H 1 noname 0.0892 55 H17 6.0422 3.5931 3.9771 H 1 noname 0.0853 56 H18 8.4555 2.6865 5.2719 H 1 noname 0.0639 57 H19 6.3389 4.4692 6.0869 H 1 noname 0.0629 58 H20 6.6071 5.3978 8.2640 H 1 noname 0.0628 59 H21 9.4339 2.7662 6.6803 H 1 noname 0.0628 60 H22 7.9078 5.5789 10.2847 H 1 noname 0.0622 61 H23 10.7346 2.9474 8.7011 H 1 noname 0.0622 62 H24 9.9715 4.3537 10.5033 H 1 noname 0.0622 @BOND 1 1 15 2 2 2 17 2 3 3 24 1 4 3 29 1 5 4 28 1 6 4 29 1 7 5 9 1 8 5 10 1 9 5 17 1 10 6 12 1 11 6 18 1 12 6 43 1 13 7 8 1 14 7 15 1 15 7 19 1 16 8 30 2 17 9 11 1 18 9 15 1 19 9 39 1 20 10 12 1 21 10 16 1 22 10 40 1 23 11 13 1 24 11 41 1 25 11 42 1 26 12 13 2 27 13 14 1 28 14 18 1 29 14 20 2 30 16 21 2 31 16 22 1 32 17 19 1 33 18 23 2 34 19 44 1 35 19 45 1 36 20 25 1 37 20 46 1 38 21 24 1 39 21 47 1 40 22 27 2 41 22 48 1 42 23 26 1 43 23 49 1 44 24 28 2 45 25 26 2 46 25 50 1 47 26 51 1 48 27 28 1 49 27 52 1 50 29 53 1 51 29 54 1 52 30 31 1 53 30 55 1 54 31 32 2 55 31 56 1 56 32 33 1 57 32 57 1 58 33 34 2 59 33 35 1 60 34 36 1 61 34 58 1 62 35 37 2 63 35 59 1 64 36 38 2 65 36 60 1 66 37 38 1 67 37 61 1 68 38 62 1 @SUBSTRUCTURE 1 noname 1