@MOLECULE 178391 95 100 1 SMALL USER_CHARGES @ATOM 1 O1 10.6455 -7.4730 3.9346 O.2 1 noname -0.2883 2 C1 10.1305 -8.4079 3.2841 C.2 1 noname 0.0383 3 N1 10.9276 -9.3273 2.4400 N.3 1 noname -0.0608 4 C2 8.6878 -8.6806 3.2968 C.2 1 noname 0.0420 5 C3 11.0986 -10.6365 3.1070 C.3 1 noname 0.0353 6 C4 11.4522 -8.9993 1.1730 C.3 1 noname 0.0034 7 C5 8.0601 -9.9533 3.4549 C.2 1 noname 0.1075 8 C6 7.9042 -7.5227 3.1950 C.2 1 noname 0.0738 9 C7 9.8366 -11.5179 2.9396 C.3 1 noname 0.0843 10 C8 10.4317 -9.3568 0.0905 C.3 1 noname -0.0519 11 O2 8.7632 -11.0946 3.8169 O.3 1 noname -0.2253 12 N2 6.6860 -10.0198 3.3545 N.2 1 noname -0.2069 13 N3 6.5678 -7.6767 3.1568 N.2 1 noname -0.2357 14 C9 8.4861 -6.2618 3.1358 C.2 1 noname -0.0274 15 C10 10.1908 -12.9768 3.2342 C.3 1 noname -0.0342 16 C11 9.3433 -11.3227 1.5045 C.3 1 noname -0.0342 17 C12 5.9221 -8.8864 3.1901 C.2 1 noname 0.1040 18 C13 7.6848 -5.1305 3.0351 C.2 1 noname -0.0200 19 C14 9.8694 -6.1321 3.1772 C.2 1 noname -0.0200 20 N4 4.5475 -8.9175 3.0616 N.3 1 noname -0.0527 21 C15 8.2667 -3.8696 2.9759 C.2 1 noname -0.0248 22 C16 10.4514 -4.8712 3.1180 C.2 1 noname -0.0248 23 C17 3.8830 -10.0137 2.3389 C.3 1 noname 0.0325 24 C18 3.8099 -7.8025 3.6705 C.3 1 noname 0.0325 25 C19 9.6500 -3.7399 3.0173 C.2 1 noname -0.0064 26 C20 2.4462 -9.5966 1.8431 C.3 1 noname 0.0713 27 C21 2.4140 -7.5935 3.0011 C.3 1 noname 0.0713 28 N5 10.2110 -2.5243 2.9602 N.3 1 noname -0.1242 29 O3 2.4320 -8.1577 1.6655 O.3 1 noname -0.3721 30 C22 1.3602 -9.7873 2.9215 C.3 1 noname -0.0229 31 C23 1.3473 -8.4519 3.6972 C.3 1 noname -0.0229 32 C24 11.4243 -2.3714 2.4123 C.2 1 noname 0.1202 33 O4 12.0327 -3.3627 1.9545 O.2 1 noname -0.2544 34 N6 11.9853 -1.1559 2.3552 N.3 1 noname -0.1232 35 C25 13.1986 -1.0030 1.8073 C.2 1 noname -0.0050 36 C26 13.7805 0.2579 1.7481 C.2 1 noname -0.0197 37 C27 13.8752 -2.1053 1.2982 C.2 1 noname -0.0197 38 C28 15.0391 0.4165 1.1797 C.2 1 noname -0.0095 39 C29 15.1337 -1.9467 0.7298 C.2 1 noname -0.0095 40 C30 15.7157 -0.6858 0.6706 C.2 1 noname -0.0108 41 C31 16.9742 -0.5272 0.1023 C.2 1 noname 0.0134 42 O5 17.5827 -1.5185 -0.3556 O.2 1 noname -0.2952 43 N7 17.5352 0.6884 0.0452 N.3 1 noname -0.0693 44 C32 18.8119 0.8493 -0.5314 C.3 1 noname 0.0186 45 C33 16.8489 1.8066 0.5616 C.3 1 noname -0.0054 46 C34 19.8833 0.6866 0.5486 C.3 1 noname 0.0109 47 N8 21.2071 0.8534 -0.0492 N.3 1 noname -0.3080 48 C35 22.2309 0.6980 0.9828 C.3 1 noname -0.0136 49 C36 21.4039 -0.1572 -1.0871 C.3 1 noname -0.0136 50 H1 11.9113 -11.1319 2.5758 H 1 noname 0.0465 51 H2 11.1980 -10.4133 4.1693 H 1 noname 0.0465 52 H3 11.5724 -7.9160 1.1821 H 1 noname 0.0433 53 H4 12.3224 -9.6432 1.0456 H 1 noname 0.0433 54 H5 10.3541 -10.4409 0.0081 H 1 noname 0.0243 55 H6 9.4595 -8.9421 0.3565 H 1 noname 0.0243 56 H7 10.7547 -8.9421 -0.8644 H 1 noname 0.0243 57 H8 10.2282 -13.1310 4.3126 H 1 noname 0.0260 58 H9 9.4334 -13.6294 2.8000 H 1 noname 0.0260 59 H10 11.1631 -13.2095 2.8000 H 1 noname 0.0260 60 H11 9.1835 -12.2957 1.0398 H 1 noname 0.0260 61 H12 8.4058 -10.7668 1.5150 H 1 noname 0.0260 62 H13 10.0890 -10.7668 0.9363 H 1 noname 0.0260 63 H14 6.6000 -5.2322 3.0026 H 1 noname 0.0630 64 H15 10.4979 -7.0192 3.2562 H 1 noname 0.0630 65 H16 7.6383 -2.9825 2.8969 H 1 noname 0.0639 66 H17 11.5362 -4.7695 3.1505 H 1 noname 0.0639 67 H18 4.4986 -10.1844 1.4557 H 1 noname 0.0462 68 H19 3.7586 -10.8053 3.0778 H 1 noname 0.0462 69 H20 3.6338 -8.1075 4.7020 H 1 noname 0.0462 70 H21 4.4083 -6.9163 3.4588 H 1 noname 0.0462 71 H22 2.2253 -10.1425 0.9258 H 1 noname 0.0616 72 H23 2.1872 -6.5276 2.9816 H 1 noname 0.0616 73 H24 9.7194 -1.7234 3.3302 H 1 noname 0.1385 74 H25 0.4007 -9.8882 2.4142 H 1 noname 0.0294 75 H26 1.7007 -10.5665 3.6035 H 1 noname 0.0294 76 H27 1.6911 -8.6505 4.7124 H 1 noname 0.0294 77 H28 0.3798 -7.9777 3.5325 H 1 noname 0.0294 78 H29 11.4937 -0.3549 2.7252 H 1 noname 0.1385 79 H30 13.2500 1.1224 2.1473 H 1 noname 0.0639 80 H31 13.4188 -3.0941 1.3446 H 1 noname 0.0639 81 H32 15.4954 1.4053 1.1333 H 1 noname 0.0631 82 H33 15.6643 -2.8111 0.3306 H 1 noname 0.0631 83 H34 18.9147 0.0264 -1.2387 H 1 noname 0.0449 84 H35 18.8405 1.8796 -0.8860 H 1 noname 0.0449 85 H36 16.8689 1.7739 1.6509 H 1 noname 0.0399 86 H37 17.3321 2.7207 0.2166 H 1 noname 0.0399 87 H38 15.8151 1.7896 0.2166 H 1 noname 0.0399 88 H39 19.7667 1.5093 1.2541 H 1 noname 0.0443 89 H40 19.8409 -0.3439 0.9013 H 1 noname 0.0443 90 H41 21.7682 0.7682 1.9672 H 1 noname 0.0394 91 H42 22.7104 -0.2750 0.8753 H 1 noname 0.0394 92 H43 22.9776 1.4848 0.8753 H 1 noname 0.0394 93 H44 21.3205 -1.1510 -0.6471 H 1 noname 0.0394 94 H45 20.6447 -0.0371 -1.8599 H 1 noname 0.0394 95 H46 22.3934 -0.0371 -1.5282 H 1 noname 0.0394 @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 43 45 1 51 44 46 1 52 46 47 1 53 47 48 1 54 47 49 1 55 5 50 1 56 5 51 1 57 6 52 1 58 6 53 1 59 10 54 1 60 10 55 1 61 10 56 1 62 15 57 1 63 15 58 1 64 15 59 1 65 16 60 1 66 16 61 1 67 16 62 1 68 18 63 1 69 19 64 1 70 21 65 1 71 22 66 1 72 23 67 1 73 23 68 1 74 24 69 1 75 24 70 1 76 26 71 1 77 27 72 1 78 28 73 1 79 30 74 1 80 30 75 1 81 31 76 1 82 31 77 1 83 34 78 1 84 36 79 1 85 37 80 1 86 38 81 1 87 39 82 1 88 44 83 1 89 44 84 1 90 45 85 1 91 45 86 1 92 45 87 1 93 46 88 1 94 46 89 1 95 48 90 1 96 48 91 1 97 48 92 1 98 49 93 1 99 49 94 1 100 49 95 1 @SUBSTRUCTURE 1 noname 1