@MOLECULE 178390 80 85 1 SMALL USER_CHARGES @ATOM 1 O1 8.4600 3.4481 -7.9110 O.2 1 noname -0.2883 2 C1 7.2442 3.6322 -8.1356 C.2 1 noname 0.0383 3 N1 6.1664 2.8624 -7.5138 N.3 1 noname -0.0608 4 C2 6.7144 4.6564 -9.0641 C.2 1 noname 0.0420 5 C3 5.7487 3.4294 -6.2134 C.3 1 noname 0.0353 6 C4 5.5914 1.7107 -8.0891 C.3 1 noname 0.0034 7 C5 5.9488 5.6898 -8.4418 C.2 1 noname 0.1075 8 C6 6.9153 4.6826 -10.5043 C.2 1 noname 0.0738 9 C7 5.0006 4.7769 -6.3500 C.3 1 noname 0.0843 10 C8 4.4078 2.1170 -8.9694 C.3 1 noname -0.0519 11 O2 5.7174 5.8109 -7.0618 O.3 1 noname -0.2253 12 N2 5.4924 6.7113 -9.2214 N.2 1 noname -0.2069 13 N3 6.3835 5.7645 -11.1342 N.2 1 noname -0.2357 14 C9 7.6540 3.7461 -11.3546 C.2 1 noname -0.0294 15 C10 4.6137 5.2885 -4.9609 C.3 1 noname -0.0342 16 C11 3.7588 4.4782 -7.1924 C.3 1 noname -0.0342 17 C12 5.7015 6.7949 -10.5700 C.2 1 noname 0.1040 18 C13 7.8801 3.9799 -12.7782 C.2 1 noname -0.0266 19 C14 8.2147 2.5936 -10.7423 C.2 1 noname -0.0300 20 N4 5.2824 7.8482 -11.3621 N.3 1 noname -0.0527 21 C15 8.6712 3.0689 -13.5432 C.2 1 noname -0.0228 22 C16 8.9915 1.6924 -11.4905 C.2 1 noname -0.0271 23 C17 3.9864 8.4532 -11.0676 C.3 1 noname 0.0325 24 C18 6.1195 8.2840 -12.4978 C.3 1 noname 0.0325 25 C19 9.2016 1.9136 -12.8963 C.2 1 noname -0.0138 26 C20 8.9314 3.3155 -14.9585 C.3 1 noname 0.0065 27 C21 3.3743 9.1969 -12.3147 C.3 1 noname 0.0713 28 C22 5.2888 9.0488 -13.5987 C.3 1 noname 0.0713 29 N5 9.8830 0.9595 -13.6197 N.3 1 noname -0.1251 30 O3 3.9095 8.6114 -13.5293 O.3 1 noname -0.3721 31 C23 3.8709 10.6500 -12.4281 C.3 1 noname -0.0229 32 C24 5.1445 10.5525 -13.2963 C.3 1 noname -0.0229 33 C25 9.6422 -0.4340 -13.3597 C.2 1 noname 0.1208 34 O4 8.5824 -0.7301 -12.7666 O.2 1 noname -0.2543 35 N6 10.5073 -1.5049 -13.7199 N.3 1 noname -0.1208 36 C26 10.3714 -2.7846 -13.2461 C.2 1 noname -0.0017 37 C27 11.1127 -3.7673 -13.9564 C.2 1 noname 0.0301 38 C28 9.5689 -3.1997 -12.1190 C.2 1 noname -0.0058 39 N7 11.0229 -5.0762 -13.5465 N.2 1 noname -0.2191 40 C29 9.4936 -4.5604 -11.7083 C.2 1 noname 0.0114 41 C30 10.2564 -5.4871 -12.4759 C.2 1 noname 0.0576 42 O5 10.2285 -6.7964 -12.1480 O.3 1 noname -0.2451 43 C31 9.1744 -7.4379 -12.8507 C.3 1 noname 0.0440 44 H1 5.0358 2.7124 -5.8062 H 1 noname 0.0465 45 H2 6.6774 3.6364 -5.6818 H 1 noname 0.0465 46 H3 6.3654 1.2923 -8.7324 H 1 noname 0.0433 47 H4 5.2074 1.1302 -7.2503 H 1 noname 0.0433 48 H5 3.5675 2.4054 -8.3379 H 1 noname 0.0243 49 H6 4.6953 2.9592 -9.5987 H 1 noname 0.0243 50 H7 4.1173 1.2757 -9.5987 H 1 noname 0.0243 51 H8 4.4296 4.4414 -4.3000 H 1 noname 0.0260 52 H9 5.4253 5.8942 -4.5577 H 1 noname 0.0260 53 H10 3.7106 5.8942 -5.0353 H 1 noname 0.0260 54 H11 2.9138 4.2749 -6.5345 H 1 noname 0.0260 55 H12 3.5308 5.3387 -7.8213 H 1 noname 0.0260 56 H13 3.9471 3.6082 -7.8213 H 1 noname 0.0260 57 H14 7.4514 4.8485 -13.2780 H 1 noname 0.0633 58 H15 8.0464 2.3980 -9.6833 H 1 noname 0.0630 59 H16 9.4269 0.8303 -10.9852 H 1 noname 0.0639 60 H17 3.3343 7.6115 -10.8345 H 1 noname 0.0462 61 H18 4.1980 9.2055 -10.3078 H 1 noname 0.0462 62 H19 6.8246 8.9964 -12.0695 H 1 noname 0.0462 63 H20 6.4837 7.3608 -12.9485 H 1 noname 0.0462 64 H21 9.0276 2.3639 -15.4814 H 1 noname 0.0280 65 H22 8.1052 3.8833 -15.3863 H 1 noname 0.0280 66 H23 9.8558 3.8833 -15.0644 H 1 noname 0.0280 67 H24 2.2887 9.1150 -12.2613 H 1 noname 0.0616 68 H25 5.7451 8.8502 -14.5685 H 1 noname 0.0616 69 H26 10.5398 1.2725 -14.3202 H 1 noname 0.1385 70 H27 3.1256 11.2142 -12.9887 H 1 noname 0.0294 71 H28 4.1685 10.9793 -11.4326 H 1 noname 0.0294 72 H29 5.9928 10.8515 -12.6807 H 1 noname 0.0294 73 H30 4.9473 11.0643 -14.2382 H 1 noname 0.0294 74 H31 11.2735 -1.3452 -14.3582 H 1 noname 0.1385 75 H32 11.7451 -3.5191 -14.8088 H 1 noname 0.0857 76 H33 8.9992 -2.4590 -11.5579 H 1 noname 0.0641 77 H34 8.8885 -4.8738 -10.8576 H 1 noname 0.0667 78 H35 8.4703 -7.8664 -12.1374 H 1 noname 0.0535 79 H36 8.6592 -6.7096 -13.4770 H 1 noname 0.0535 80 H37 9.5846 -8.2301 -13.4770 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 21 26 1 28 22 25 1 29 23 27 1 30 24 28 1 31 25 29 1 32 27 30 1 33 27 31 1 34 28 32 1 35 28 30 1 36 29 33 1 37 31 32 1 38 33 34 2 39 33 35 1 40 35 36 1 41 36 37 2 42 36 38 1 43 37 39 1 44 38 40 2 45 39 41 2 46 40 41 1 47 41 42 1 48 42 43 1 49 5 44 1 50 5 45 1 51 6 46 1 52 6 47 1 53 10 48 1 54 10 49 1 55 10 50 1 56 15 51 1 57 15 52 1 58 15 53 1 59 16 54 1 60 16 55 1 61 16 56 1 62 18 57 1 63 19 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 26 65 1 71 26 66 1 72 27 67 1 73 28 68 1 74 29 69 1 75 31 70 1 76 31 71 1 77 32 72 1 78 32 73 1 79 35 74 1 80 37 75 1 81 38 76 1 82 40 77 1 83 43 78 1 84 43 79 1 85 43 80 1 @SUBSTRUCTURE 1 noname 1