@MOLECULE 178405 91 96 1 SMALL USER_CHARGES @ATOM 1 O1 6.8615 0.9929 -3.7752 O.2 1 noname -0.2883 2 C1 6.2926 2.0941 -3.9371 C.2 1 noname 0.0383 3 N1 6.8269 3.1447 -4.8337 N.3 1 noname -0.0608 4 C2 5.0422 2.4475 -3.2534 C.2 1 noname 0.0420 5 C3 6.0572 3.1989 -6.0956 C.3 1 noname 0.0353 6 C4 7.9207 3.9798 -4.5262 C.3 1 noname 0.0034 7 C5 3.8859 3.0443 -3.8414 C.2 1 noname 0.1075 8 C6 5.0290 2.0832 -1.8998 C.2 1 noname 0.0738 9 C7 4.7331 3.9797 -5.9093 C.3 1 noname 0.0843 10 C8 7.4167 5.2428 -3.8250 C.3 1 noname -0.0519 11 O2 3.7355 3.1910 -5.2138 O.3 1 noname -0.2253 12 N2 2.8340 3.3808 -3.0149 N.2 1 noname -0.2069 13 N3 3.9385 2.4042 -1.1793 N.2 1 noname -0.2357 14 C9 6.1027 1.4151 -1.3229 C.2 1 noname -0.0274 15 C10 4.1903 4.3970 -7.2776 C.3 1 noname -0.0342 16 C11 5.0472 5.1855 -5.0214 C.3 1 noname -0.0342 17 C12 2.8507 3.0791 -1.6719 C.2 1 noname 0.1040 18 C13 6.0626 1.0660 0.0220 C.2 1 noname -0.0200 19 C14 7.2165 1.0960 -2.0908 C.2 1 noname -0.0200 20 N4 1.8270 3.4220 -0.8108 N.3 1 noname -0.0527 21 C15 7.1363 0.3978 0.5989 C.2 1 noname -0.0248 22 C16 8.2902 0.4279 -1.5139 C.2 1 noname -0.0248 23 C17 1.0963 4.6886 -0.9758 C.3 1 noname 0.0325 24 C18 1.5304 2.4654 0.2639 C.3 1 noname 0.0325 25 C19 8.2501 0.0788 -0.1691 C.2 1 noname -0.0064 26 C20 0.3917 5.1322 0.3624 C.3 1 noname 0.0713 27 C21 0.8315 3.1540 1.4795 C.3 1 noname 0.0713 28 N5 9.2852 -0.5653 0.3871 N.3 1 noname -0.1242 29 O3 1.1386 4.5711 1.4712 O.3 1 noname -0.3721 30 C22 -0.9918 4.4789 0.5576 C.3 1 noname -0.0229 31 C23 -0.6934 3.1556 1.2959 C.3 1 noname -0.0229 32 C24 10.5262 -0.3661 -0.0775 C.2 1 noname 0.1202 33 O4 10.7182 0.4206 -1.0298 O.2 1 noname -0.2544 34 N6 11.5613 -1.0102 0.4786 N.3 1 noname -0.1233 35 C25 12.8023 -0.8109 0.0140 C.2 1 noname -0.0053 36 C26 13.8760 -1.4791 0.5909 C.2 1 noname -0.0198 37 C27 13.0158 0.0639 -1.0449 C.2 1 noname -0.0198 38 C28 15.1633 -1.2724 0.1089 C.2 1 noname -0.0098 39 C29 14.3031 0.2705 -1.5268 C.2 1 noname -0.0098 40 C30 15.3768 -0.3976 -0.9499 C.2 1 noname -0.0110 41 C31 16.6641 -0.1909 -1.4319 C.2 1 noname 0.0109 42 O5 16.8562 0.5958 -2.3841 O.2 1 noname -0.2963 43 N7 17.6992 -0.8350 -0.8758 N.3 1 noname -0.0761 44 C32 19.0050 -0.6254 -1.3647 C.3 1 noname 0.0314 45 C33 19.9927 -1.4740 -0.5614 C.3 1 noname 0.0722 46 O6 21.3078 -1.2629 -1.0538 O.3 1 noname -0.3890 47 C34 19.9295 -1.0713 0.9133 C.3 1 noname -0.0351 48 C35 19.6267 -2.9529 -0.7024 C.3 1 noname -0.0351 49 H1 6.6735 3.7695 -6.7904 H 1 noname 0.0465 50 H2 5.7937 2.1659 -6.3227 H 1 noname 0.0465 51 H3 8.5243 3.4147 -3.8160 H 1 noname 0.0433 52 H4 8.3413 4.2704 -5.4888 H 1 noname 0.0433 53 H5 7.4716 5.1053 -2.7451 H 1 noname 0.0243 54 H6 8.0364 6.0913 -4.1151 H 1 noname 0.0243 55 H7 6.3832 5.4316 -4.1151 H 1 noname 0.0243 56 H8 3.9580 3.5074 -7.8630 H 1 noname 0.0260 57 H9 3.2858 4.9904 -7.1440 H 1 noname 0.0260 58 H10 4.9403 4.9904 -7.8005 H 1 noname 0.0260 59 H11 4.9715 4.8947 -3.9737 H 1 noname 0.0260 60 H12 6.0583 5.5360 -5.2290 H 1 noname 0.0260 61 H13 4.3358 5.9847 -5.2290 H 1 noname 0.0260 62 H14 5.1892 1.3162 0.6242 H 1 noname 0.0630 63 H15 7.2479 1.3698 -3.1454 H 1 noname 0.0630 64 H16 7.1049 0.1241 1.6535 H 1 noname 0.0639 65 H17 9.1636 0.1777 -2.1161 H 1 noname 0.0639 66 H18 1.8623 5.4294 -1.2050 H 1 noname 0.0462 67 H19 0.3136 4.4711 -1.7027 H 1 noname 0.0462 68 H20 0.8160 1.7647 -0.1681 H 1 noname 0.0462 69 H21 2.5029 2.1110 0.6056 H 1 noname 0.0462 70 H22 0.3470 6.2211 0.3849 H 1 noname 0.0616 71 H23 1.1706 2.6771 2.3991 H 1 noname 0.0616 72 H24 9.1300 -1.2010 1.1565 H 1 noname 0.1385 73 H25 -1.5685 5.1139 1.2301 H 1 noname 0.0294 74 H26 -1.3851 4.2301 -0.4280 H 1 noname 0.0294 75 H27 -0.9484 2.3336 0.6271 H 1 noname 0.0294 76 H28 -1.1471 3.2139 2.2853 H 1 noname 0.0294 77 H29 11.4061 -1.6458 1.2480 H 1 noname 0.1385 78 H30 13.7085 -2.1651 1.4212 H 1 noname 0.0639 79 H31 12.1738 0.5878 -1.4973 H 1 noname 0.0639 80 H32 16.0052 -1.7964 0.5613 H 1 noname 0.0631 81 H33 14.4706 0.9566 -2.3572 H 1 noname 0.0631 82 H34 17.5006 -1.4615 -0.1089 H 1 noname 0.1314 83 H35 18.9926 -0.9971 -2.3893 H 1 noname 0.0462 84 H36 19.2214 0.4248 -1.1684 H 1 noname 0.0462 85 H37 21.9140 -1.1656 -0.3158 H 1 noname 0.2108 86 H38 19.9029 -1.9671 1.5337 H 1 noname 0.0260 87 H39 20.8094 -0.4799 1.1665 H 1 noname 0.0260 88 H40 19.0311 -0.4799 1.0902 H 1 noname 0.0260 89 H41 19.5170 -3.3960 0.2875 H 1 noname 0.0260 90 H42 18.6872 -3.0443 -1.2475 H 1 noname 0.0260 91 H43 20.4150 -3.4720 -1.2475 H 1 noname 0.0260 @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 2 48 41 43 1 49 43 44 1 50 44 45 1 51 45 46 1 52 45 47 1 53 45 48 1 54 5 49 1 55 5 50 1 56 6 51 1 57 6 52 1 58 10 53 1 59 10 54 1 60 10 55 1 61 15 56 1 62 15 57 1 63 15 58 1 64 16 59 1 65 16 60 1 66 16 61 1 67 18 62 1 68 19 63 1 69 21 64 1 70 22 65 1 71 23 66 1 72 23 67 1 73 24 68 1 74 24 69 1 75 26 70 1 76 27 71 1 77 28 72 1 78 30 73 1 79 30 74 1 80 31 75 1 81 31 76 1 82 34 77 1 83 36 78 1 84 37 79 1 85 38 80 1 86 39 81 1 87 43 82 1 88 44 83 1 89 44 84 1 90 46 85 1 91 47 86 1 92 47 87 1 93 47 88 1 94 48 89 1 95 48 90 1 96 48 91 1 @SUBSTRUCTURE 1 noname 1