@MOLECULE 178259 77 82 1 SMALL USER_CHARGES @ATOM 1 O1 10.0223 1.2104 -4.6223 O.2 1 noname -0.2883 2 C1 9.4011 0.7655 -5.6117 C.2 1 noname 0.0383 3 N1 7.9528 0.5417 -5.6454 N.3 1 noname -0.0608 4 C2 10.0347 0.3976 -6.8984 C.2 1 noname 0.0420 5 C3 7.2096 1.7575 -6.0454 C.3 1 noname 0.0353 6 C4 7.3391 -0.6887 -5.3332 C.3 1 noname 0.0034 7 C5 9.6489 1.2044 -8.0119 C.2 1 noname 0.1075 8 C6 10.9887 -0.6822 -7.0933 C.2 1 noname 0.0738 9 C7 7.4052 2.1230 -7.5364 C.3 1 noname 0.0843 10 C8 7.2108 -1.5316 -6.6036 C.3 1 noname -0.0519 11 O2 8.7784 2.3031 -7.9540 O.3 1 noname -0.2253 12 N2 10.2506 0.9736 -9.2130 N.2 1 noname -0.2069 13 N3 11.4842 -0.7831 -8.3561 N.2 1 noname -0.2357 14 C9 11.5268 -1.6296 -6.1132 C.2 1 noname -0.0273 15 C10 6.6035 3.3849 -7.8616 C.3 1 noname -0.0342 16 C11 6.8856 0.9216 -8.3288 C.3 1 noname -0.0342 17 C12 11.1862 -0.0007 -9.4243 C.2 1 noname 0.1040 18 C13 12.5868 -2.5786 -6.4418 C.2 1 noname -0.0200 19 C14 11.0304 -1.5776 -4.7826 C.2 1 noname -0.0200 20 N4 11.8355 -0.2138 -10.6274 N.3 1 noname -0.0527 21 C15 13.1370 -3.4279 -5.4308 C.2 1 noname -0.0248 22 C16 11.5669 -2.4128 -3.7876 C.2 1 noname -0.0248 23 C17 11.0672 -0.0509 -11.8586 C.3 1 noname 0.0325 24 C18 13.2465 -0.6478 -10.6260 C.3 1 noname 0.0325 25 C19 12.6049 -3.3552 -4.1095 C.2 1 noname -0.0064 26 C20 11.6936 -0.8466 -13.0657 C.3 1 noname 0.0713 27 C21 13.6512 -1.3813 -11.9621 C.3 1 noname 0.0713 28 N5 13.0353 -4.2213 -3.1235 N.3 1 noname -0.1235 29 O3 12.4633 -1.9638 -12.5523 O.3 1 noname -0.3721 30 C22 12.7785 -0.0356 -13.7983 C.3 1 noname -0.0229 31 C23 14.0889 -0.4019 -13.0677 C.3 1 noname -0.0229 32 C24 12.0622 -4.8163 -2.2449 C.2 1 noname 0.1256 33 O4 10.8767 -4.8339 -2.6410 O.2 1 noname -0.2532 34 N6 12.3243 -5.3859 -0.9682 N.3 1 noname -0.1021 35 C25 11.3383 -5.6936 -0.0646 C.2 1 noname 0.0228 36 N7 11.7566 -6.5255 0.9491 N.2 1 noname -0.2201 37 C26 9.9733 -5.2278 -0.0889 C.2 1 noname 0.0083 38 C27 10.9563 -6.9781 1.9733 C.2 1 noname 0.0323 39 C28 9.1224 -5.6769 0.9619 C.2 1 noname -0.0033 40 C29 9.6017 -6.5473 1.9865 C.2 1 noname 0.0316 41 O5 8.7701 -6.9607 2.9663 O.3 1 noname -0.2701 42 C30 8.1339 -8.1667 2.5698 C.3 1 noname 0.0424 43 H1 6.1573 1.5035 -5.9178 H 1 noname 0.0465 44 H2 7.6498 2.5659 -5.4616 H 1 noname 0.0465 45 H3 8.0311 -1.1934 -4.6590 H 1 noname 0.0433 46 H4 6.3358 -0.4325 -4.9927 H 1 noname 0.0433 47 H5 7.2372 -2.5894 -6.3420 H 1 noname 0.0243 48 H6 6.2664 -1.3029 -7.0975 H 1 noname 0.0243 49 H7 8.0374 -1.3029 -7.2763 H 1 noname 0.0243 50 H8 6.2960 3.8689 -6.9346 H 1 noname 0.0260 51 H9 7.2228 4.0697 -8.4409 H 1 noname 0.0260 52 H10 5.7204 3.1152 -8.4409 H 1 noname 0.0260 53 H11 6.5510 0.1479 -7.6378 H 1 noname 0.0260 54 H12 6.0510 1.2338 -8.9565 H 1 noname 0.0260 55 H13 7.6848 0.5274 -8.9565 H 1 noname 0.0260 56 H14 12.9735 -2.6542 -7.4581 H 1 noname 0.0630 57 H15 10.2275 -0.8881 -4.5217 H 1 noname 0.0630 58 H16 13.9476 -4.1185 -5.6632 H 1 noname 0.0639 59 H17 11.1801 -2.3301 -2.7718 H 1 noname 0.0639 60 H18 10.0963 -0.4957 -11.6404 H 1 noname 0.0462 61 H19 11.1400 1.0113 -12.0922 H 1 noname 0.0462 62 H20 13.8237 0.2754 -10.5742 H 1 noname 0.0462 63 H21 13.3142 -1.3789 -9.8204 H 1 noname 0.0462 64 H22 10.8825 -1.1700 -13.7182 H 1 noname 0.0616 65 H23 14.4117 -2.1255 -11.7254 H 1 noname 0.0616 66 H24 14.0242 -4.4123 -3.0477 H 1 noname 0.1385 67 H25 12.8463 -0.4145 -14.8181 H 1 noname 0.0294 68 H26 12.5806 1.0216 -13.6217 H 1 noname 0.0294 69 H27 14.4657 0.4995 -12.5843 H 1 noname 0.0294 70 H28 14.7202 -0.9496 -13.7673 H 1 noname 0.0294 71 H29 13.2730 -5.5851 -0.6846 H 1 noname 0.1400 72 H30 9.6004 -4.5640 -0.8688 H 1 noname 0.0657 73 H31 11.3722 -7.6411 2.7320 H 1 noname 0.0868 74 H32 8.0834 -5.3479 0.9823 H 1 noname 0.0651 75 H33 7.8372 -8.7291 3.4551 H 1 noname 0.0535 76 H34 7.2509 -7.9331 1.9749 H 1 noname 0.0535 77 H35 8.8252 -8.7636 1.9749 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 30 31 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 36 38 1 43 37 39 2 44 38 40 2 45 39 40 1 46 40 41 1 47 41 42 1 48 5 43 1 49 5 44 1 50 6 45 1 51 6 46 1 52 10 47 1 53 10 48 1 54 10 49 1 55 15 50 1 56 15 51 1 57 15 52 1 58 16 53 1 59 16 54 1 60 16 55 1 61 18 56 1 62 19 57 1 63 21 58 1 64 22 59 1 65 23 60 1 66 23 61 1 67 24 62 1 68 24 63 1 69 26 64 1 70 27 65 1 71 28 66 1 72 30 67 1 73 30 68 1 74 31 69 1 75 31 70 1 76 34 71 1 77 37 72 1 78 38 73 1 79 39 74 1 80 42 75 1 81 42 76 1 82 42 77 1 @SUBSTRUCTURE 1 noname 1