@MOLECULE 50327430 85 91 1 SMALL USER_CHARGES @ATOM 1 O1 4.8343 9.7610 0.9944 O.2 1 noname -0.2544 2 C1 4.3637 9.8888 2.1453 C.2 1 noname 0.1200 3 N1 3.5775 8.8265 2.5945 N.3 1 noname -0.1234 4 N2 4.6986 11.0781 2.8053 N.3 1 noname -0.1264 5 C2 3.2516 7.8397 1.7135 C.2 1 noname -0.0025 6 C3 5.4454 12.0177 2.1598 C.2 1 noname -0.0206 7 C4 3.1138 6.5935 2.3815 C.2 1 noname -0.0216 8 C5 3.0954 7.9984 0.2833 C.2 1 noname -0.0216 9 C6 5.8107 13.0596 3.0554 C.2 1 noname -0.0318 10 C7 5.8815 11.9533 0.7776 C.2 1 noname -0.0318 11 C8 2.8238 5.4452 1.5989 C.2 1 noname -0.0110 12 C9 2.8077 6.8518 -0.4823 C.2 1 noname -0.0110 13 C10 6.7004 14.0534 2.5729 C.2 1 noname -0.0450 14 C11 6.7199 12.9665 0.2776 C.2 1 noname -0.0450 15 C12 2.6716 5.5832 0.1811 C.2 1 noname -0.0178 16 C13 7.0936 13.9783 1.1937 C.2 1 noname -0.0472 17 C14 2.3632 4.4478 -0.6233 C.2 1 noname 0.0803 18 C15 7.7886 15.0914 0.5374 C.3 1 noname 0.0235 19 N3 2.2020 4.5825 -1.9847 N.2 1 noname -0.2422 20 N4 2.1832 3.2008 -0.0669 N.2 1 noname -0.2420 21 N5 6.8142 16.0939 0.0257 N.3 1 noname -0.2965 22 C16 1.9414 3.5299 -2.7897 C.2 1 noname 0.0971 23 C17 1.9078 2.1371 -0.8576 C.2 1 noname 0.0973 24 C18 7.5237 17.0509 -0.8839 C.3 1 noname 0.0114 25 C19 5.8915 16.6293 1.0989 C.3 1 noname 0.0114 26 N6 1.8314 2.3484 -2.1816 N.2 1 noname -0.2290 27 N7 1.6996 3.5109 -4.1348 N.3 1 noname -0.0538 28 N8 1.4539 0.8752 -0.5604 N.3 1 noname -0.0496 29 C20 7.0383 18.5243 -0.7207 C.3 1 noname 0.0108 30 C21 6.4214 17.9367 1.7137 C.3 1 noname 0.0108 31 C22 0.6729 4.3739 -4.6836 C.3 1 noname 0.0296 32 C23 2.3464 2.4890 -4.9402 C.3 1 noname 0.0296 33 C24 0.1776 0.6876 0.0669 C.3 1 noname 0.0412 34 C25 1.7940 -0.3035 -1.3339 C.3 1 noname 0.0412 35 N9 6.6645 18.9630 0.6662 N.3 1 noname -0.3037 36 C26 -0.1730 3.6653 -5.7932 C.3 1 noname 0.0600 37 C27 1.2397 1.5530 -5.5103 C.3 1 noname 0.0600 38 C28 0.2542 -0.4987 1.1018 C.3 1 noname 0.0628 39 C29 -0.5978 0.2877 -1.2207 C.3 1 noname -0.0332 40 C30 1.9878 -1.5410 -0.3889 C.3 1 noname 0.0628 41 C31 0.4651 -0.4053 -2.1334 C.3 1 noname -0.0332 42 C32 7.6455 19.9321 1.1519 C.3 1 noname -0.0132 43 O2 -0.0310 2.2086 -5.8287 O.3 1 noname -0.3786 44 O3 0.8102 -1.7077 0.4730 O.3 1 noname -0.3780 45 H1 3.2476 8.7724 3.5476 H 1 noname 0.1385 46 H2 4.3995 11.2594 3.7528 H 1 noname 0.1385 47 H3 3.2273 6.5204 3.4632 H 1 noname 0.0639 48 H4 3.1929 8.9659 -0.2093 H 1 noname 0.0639 49 H5 5.4232 13.0951 4.0735 H 1 noname 0.0639 50 H6 5.5789 11.1429 0.1143 H 1 noname 0.0639 51 H7 2.7195 4.4723 2.0794 H 1 noname 0.0630 52 H8 2.6932 6.9441 -1.5624 H 1 noname 0.0630 53 H9 7.0659 14.8402 3.2329 H 1 noname 0.0626 54 H10 7.0598 12.9675 -0.7581 H 1 noname 0.0626 55 H11 8.3712 15.5873 1.3138 H 1 noname 0.0481 56 H12 8.2896 14.6674 -0.3328 H 1 noname 0.0481 57 H13 8.5666 17.0269 -0.5678 H 1 noname 0.0444 58 H14 7.2529 16.7410 -1.8933 H 1 noname 0.0444 59 H15 4.9585 16.8794 0.5939 H 1 noname 0.0444 60 H16 5.8974 15.8864 1.8965 H 1 noname 0.0444 61 H17 7.8902 19.1516 -0.9833 H 1 noname 0.0443 62 H18 6.1108 18.5992 -1.2883 H 1 noname 0.0443 63 H19 5.6274 18.3380 2.3435 H 1 noname 0.0443 64 H20 7.3981 17.7145 2.1435 H 1 noname 0.0443 65 H21 0.0077 4.5802 -3.8451 H 1 noname 0.0459 66 H22 1.2206 5.1883 -5.1580 H 1 noname 0.0459 67 H23 2.8108 3.0152 -5.7742 H 1 noname 0.0459 68 H24 2.9610 1.9099 -4.2510 H 1 noname 0.0459 69 H25 -0.1821 1.5585 0.6149 H 1 noname 0.0496 70 H26 2.7152 -0.2032 -1.9078 H 1 noname 0.0496 71 H27 -1.2220 3.8289 -5.5466 H 1 noname 0.0580 72 H28 0.2194 3.9988 -6.7539 H 1 noname 0.0580 73 H29 1.6022 1.1876 -6.4711 H 1 noname 0.0580 74 H30 0.9874 0.8472 -4.7188 H 1 noname 0.0580 75 H31 0.9731 -0.2200 1.8723 H 1 noname 0.0583 76 H32 -0.7663 -0.7631 1.3786 H 1 noname 0.0583 77 H33 -1.3374 -0.4627 -0.9414 H 1 noname 0.0284 78 H34 -0.9134 1.2064 -1.7151 H 1 noname 0.0284 79 H35 2.0204 -2.4343 -1.0126 H 1 noname 0.0583 80 H36 2.8134 -1.3177 0.2869 H 1 noname 0.0583 81 H37 0.5743 0.1957 -3.0361 H 1 noname 0.0284 82 H38 0.2040 -1.4608 -2.2096 H 1 noname 0.0284 83 H39 7.6464 19.9331 2.2419 H 1 noname 0.0394 84 H40 8.6362 19.6598 0.7879 H 1 noname 0.0394 85 H41 7.3852 20.9261 0.7879 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 21 24 1 26 21 25 1 27 22 26 2 28 22 27 1 29 23 28 1 30 23 26 1 31 24 29 1 32 25 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 35 1 39 31 36 1 40 32 37 1 41 33 38 1 42 33 39 1 43 34 40 1 44 34 41 1 45 35 42 1 46 36 43 1 47 37 43 1 48 38 44 1 49 39 41 1 50 40 44 1 51 3 45 1 52 4 46 1 53 7 47 1 54 8 48 1 55 9 49 1 56 10 50 1 57 11 51 1 58 12 52 1 59 13 53 1 60 14 54 1 61 18 55 1 62 18 56 1 63 24 57 1 64 24 58 1 65 25 59 1 66 25 60 1 67 29 61 1 68 29 62 1 69 30 63 1 70 30 64 1 71 31 65 1 72 31 66 1 73 32 67 1 74 32 68 1 75 33 69 1 76 34 70 1 77 36 71 1 78 36 72 1 79 37 73 1 80 37 74 1 81 38 75 1 82 38 76 1 83 39 77 1 84 39 78 1 85 40 79 1 86 40 80 1 87 41 81 1 88 41 82 1 89 42 83 1 90 42 84 1 91 42 85 1 @SUBSTRUCTURE 1 noname 1