@MOLECULE DB04612 81 84 1 SMALL USER_CHARGES @ATOM 1 O1 4.3033 2.4219 -1.4527 O.2 1 noname -0.2902 2 C1 5.3690 1.7954 -1.3052 C.2 1 noname 0.0483 3 N1 6.3974 1.8001 -2.1653 N.3 1 noname -0.0694 4 C2 5.6110 1.0461 -0.1199 C.3 1 noname 0.0932 5 C3 6.5980 2.7710 -3.1703 C.3 1 noname 0.0395 6 N2 5.2748 1.5988 1.1458 N.3 1 noname -0.0540 7 C4 4.9080 -0.3071 -0.2282 C.3 1 noname -0.0003 8 C5 8.0571 2.9501 -3.4646 C.2 1 noname -0.0511 9 C6 5.6839 2.5379 -4.4011 C.3 1 noname -0.0328 10 C7 4.8160 2.8179 1.6414 C.2 1 noname 0.0551 11 C8 5.4784 0.5093 1.9994 C.3 1 noname 0.0337 12 C9 5.0804 -0.7493 1.2231 C.3 1 noname 0.0794 13 C10 8.4801 3.2693 -4.8097 C.2 1 noname -0.0481 14 C11 9.0296 2.8843 -2.4111 C.2 1 noname -0.0537 15 C12 6.0253 3.5876 -5.4785 C.3 1 noname -0.0474 16 O2 4.4359 2.9214 2.8359 O.2 1 noname -0.2881 17 C13 4.7868 4.0868 0.9165 C.3 1 noname 0.0928 18 O3 3.9173 -1.3942 1.7847 O.3 1 noname -0.2719 19 C14 9.8604 3.4398 -5.1198 C.2 1 noname -0.0627 20 C15 7.5094 3.4525 -5.9351 C.3 1 noname 0.0079 21 C16 10.4028 3.0699 -2.7226 C.2 1 noname -0.0671 22 N3 6.0922 4.3383 0.3265 N.3 1 noname -0.0662 23 C17 4.4378 5.2192 1.8843 C.3 1 noname -0.0139 24 C18 3.9633 -1.9513 3.0704 C.2 1 noname -0.0004 25 C19 10.8088 3.3335 -4.0621 C.2 1 noname -0.0627 26 C20 6.1894 5.0391 -0.8115 C.2 1 noname 0.0491 27 C21 5.4926 5.2880 2.9904 C.3 1 noname -0.0582 28 C22 4.4071 6.5474 1.1255 C.3 1 noname -0.0582 29 C23 3.0645 4.9546 2.5049 C.3 1 noname -0.0582 30 C24 2.6901 -2.3871 3.5628 C.2 1 noname -0.0306 31 C25 5.1422 -2.0694 3.9172 C.2 1 noname -0.0306 32 O4 7.3114 5.2553 -1.3185 O.2 1 noname -0.2902 33 C26 4.9849 5.5503 -1.4592 C.3 1 noname 0.0783 34 C27 2.5724 -2.8721 4.9077 C.2 1 noname -0.0523 35 C28 5.0504 -2.5396 5.2633 C.2 1 noname -0.0523 36 N4 5.0589 7.0079 -1.5449 N.3 1 noname -0.3096 37 C29 4.8740 4.9615 -2.8670 C.3 1 noname -0.0412 38 C30 3.7506 -2.9214 5.7235 C.2 1 noname -0.0726 39 C31 3.8527 7.5197 -2.1935 C.3 1 noname -0.0157 40 H1 7.0502 1.0380 -2.0509 H 1 noname 0.1317 41 H2 6.6999 1.0896 -0.0964 H 1 noname 0.0569 42 H3 6.2852 3.7022 -2.6979 H 1 noname 0.0520 43 H4 3.8490 -0.1456 -0.4295 H 1 noname 0.0315 44 H5 5.4916 -0.9634 -0.8738 H 1 noname 0.0315 45 H6 5.9473 1.5642 -4.8142 H 1 noname 0.0286 46 H7 4.6610 2.7353 -4.0807 H 1 noname 0.0286 47 H8 6.5512 0.4784 2.1903 H 1 noname 0.0463 48 H9 4.7815 0.6459 2.8263 H 1 noname 0.0463 49 H10 5.8017 -1.5618 1.3103 H 1 noname 0.0623 50 H11 8.7273 2.6946 -1.3812 H 1 noname 0.0626 51 H12 5.4087 3.3481 -6.3448 H 1 noname 0.0270 52 H13 5.9338 4.5610 -4.9967 H 1 noname 0.0270 53 H14 4.0626 4.0022 0.1062 H 1 noname 0.0572 54 H15 10.1828 3.6463 -6.1403 H 1 noname 0.0625 55 H16 7.7819 4.4043 -6.3910 H 1 noname 0.0316 56 H17 7.5732 2.5321 -6.5156 H 1 noname 0.0316 57 H18 11.1486 3.0098 -1.9300 H 1 noname 0.0622 58 H19 6.9635 4.0143 0.7216 H 1 noname 0.1319 59 H20 11.8692 3.4567 -4.2826 H 1 noname 0.0622 60 H21 5.7750 4.2777 3.2865 H 1 noname 0.0236 61 H22 6.3712 5.8176 2.6222 H 1 noname 0.0236 62 H23 5.0831 5.8176 3.8506 H 1 noname 0.0236 63 H24 4.3881 7.3724 1.8376 H 1 noname 0.0236 64 H25 5.2955 6.6285 0.4991 H 1 noname 0.0236 65 H26 3.5160 6.5875 0.4991 H 1 noname 0.0236 66 H27 3.1477 4.9706 3.5916 H 1 noname 0.0236 67 H28 2.3654 5.7262 2.1826 H 1 noname 0.0236 68 H29 2.7021 3.9784 2.1826 H 1 noname 0.0236 69 H30 1.8134 -2.3496 2.9160 H 1 noname 0.0650 70 H31 6.1245 -1.7971 3.5311 H 1 noname 0.0650 71 H32 4.1282 5.2877 -0.8385 H 1 noname 0.0559 72 H33 1.6089 -3.1962 5.3010 H 1 noname 0.0623 73 H34 5.9279 -2.6038 5.9067 H 1 noname 0.0623 74 H35 5.8247 7.5737 -1.2082 H 1 noname 0.1226 75 H36 4.8787 3.8732 -2.8071 H 1 noname 0.0251 76 H37 3.9448 5.2960 -3.3285 H 1 noname 0.0251 77 H38 5.7193 5.2960 -3.4684 H 1 noname 0.0251 78 H39 3.6525 -3.2689 6.7520 H 1 noname 0.0622 79 H40 3.1333 7.8250 -1.4337 H 1 noname 0.0391 80 H41 4.1104 8.3771 -2.8152 H 1 noname 0.0391 81 H42 3.4151 6.7386 -2.8152 H 1 noname 0.0391 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 5 3 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 10 16 2 16 10 17 1 17 11 12 1 18 12 18 1 19 13 19 1 20 13 20 1 21 14 21 2 22 15 20 1 23 17 22 1 24 17 23 1 25 18 24 1 26 19 25 2 27 21 25 1 28 22 26 1 29 23 27 1 30 23 28 1 31 23 29 1 32 24 30 2 33 24 31 1 34 26 32 2 35 26 33 1 36 30 34 1 37 31 35 2 38 33 36 1 39 33 37 1 40 34 38 2 41 35 38 1 42 36 39 1 43 3 40 1 44 4 41 1 45 5 42 1 46 7 43 1 47 7 44 1 48 9 45 1 49 9 46 1 50 11 47 1 51 11 48 1 52 12 49 1 53 14 50 1 54 15 51 1 55 15 52 1 56 17 53 1 57 19 54 1 58 20 55 1 59 20 56 1 60 21 57 1 61 22 58 1 62 25 59 1 63 27 60 1 64 27 61 1 65 27 62 1 66 28 63 1 67 28 64 1 68 28 65 1 69 29 66 1 70 29 67 1 71 29 68 1 72 30 69 1 73 31 70 1 74 33 71 1 75 34 72 1 76 35 73 1 77 36 74 1 78 37 75 1 79 37 76 1 80 37 77 1 81 38 78 1 82 39 79 1 83 39 80 1 84 39 81 1 @SUBSTRUCTURE 1 noname 1