@MOLECULE DB04350 90 93 1 SMALL USER_CHARGES @ATOM 1 O1 1.8317 1.8079 1.9452 O.2 1 noname -0.2884 2 C1 1.4096 1.7665 0.7693 C.2 1 noname 0.0541 3 N1 0.5509 0.6930 0.2099 N.3 1 noname -0.0560 4 C2 1.7064 2.8306 -0.3217 C.3 1 noname 0.0881 5 C3 -0.3001 -0.0672 1.1542 C.3 1 noname 0.0907 6 C4 1.3803 -0.3932 -0.3447 C.3 1 noname 0.0067 7 N2 1.8304 4.2220 0.1670 N.3 1 noname -0.0664 8 C5 3.0211 2.5071 -1.0384 C.3 1 noname -0.0271 9 C6 -1.5895 0.6095 1.6849 C.2 1 noname 0.0495 10 C7 -0.7437 -1.2670 0.3000 C.3 1 noname -0.0274 11 C8 0.3796 -1.4824 -0.7164 C.3 1 noname -0.0379 12 C9 0.5955 5.0336 0.1878 C.2 1 noname 0.0493 13 C10 3.2934 3.5669 -2.1077 C.3 1 noname -0.0314 14 O2 -2.7086 0.3903 1.1731 O.2 1 noname -0.2899 15 N3 -1.4203 1.5362 2.8395 N.3 1 noname -0.0662 16 O3 0.2166 5.5894 1.2414 O.2 1 noname -0.2900 17 C11 -0.2079 5.1803 -1.0999 C.3 1 noname 0.0878 18 C12 4.6065 3.2438 -2.8234 C.3 1 noname 0.0419 19 C13 -2.3350 2.6940 2.7075 C.3 1 noname 0.0919 20 N4 -1.4795 4.4068 -1.1496 N.3 1 noname -0.0662 21 C14 -0.1851 6.6555 -1.5270 C.3 1 noname -0.0283 22 N5 4.8512 4.1963 -3.7844 N.2 1 noname -0.2566 23 C15 -1.6349 3.6795 1.8116 C.2 1 noname 0.0623 24 C16 -2.5410 3.6496 3.8869 C.3 1 noname 0.0116 25 C17 -2.8125 4.8466 -0.6511 C.2 1 noname 0.0496 26 C18 -0.9867 6.8248 -2.8192 C.3 1 noname -0.0420 27 C19 5.9003 4.1201 -4.5049 C.2 1 noname -0.1019 28 O4 -0.6894 3.3709 1.0545 O.2 1 noname -0.2863 29 N6 -2.1684 5.0229 1.9160 N.3 1 noname -0.0369 30 C20 -2.9105 4.9872 3.1835 C.3 1 noname 0.1163 31 O5 -3.8030 4.7220 -1.4034 O.2 1 noname -0.2898 32 C21 -3.0264 5.4566 0.7702 C.3 1 noname 0.0985 33 C22 -0.9639 8.2943 -3.2446 C.3 1 noname 0.0335 34 N7 6.1334 5.0276 -5.4205 N.3 1 noname 0.0357 35 N8 6.7450 3.1343 -4.3297 N.3 1 noname -0.1280 36 O6 -2.5094 6.0797 4.0061 O.3 1 noname -0.3777 37 C23 -2.7862 6.9709 0.5439 C.3 1 noname 0.0116 38 C24 -1.7289 8.4558 -4.4777 C.2 1 noname 0.1348 39 C25 7.3945 5.3383 -5.7501 C.2 1 noname 0.0714 40 C26 -3.8682 7.7953 -0.0942 C.2 1 noname -0.0675 41 O7 -2.7235 9.2126 -4.5015 O.2 1 noname -0.2559 42 O8 -1.3620 7.7879 -5.5920 O.3 1 noname -0.2189 43 O9 7.6169 6.2042 -6.6237 O.2 1 noname -0.2914 44 C27 8.5087 4.6655 -5.0887 C.3 1 noname 0.0099 45 N9 -3.7239 9.0506 -0.5330 N.3 1 noname -0.0483 46 C28 -5.2064 7.4245 -0.3023 C.2 1 noname 0.0121 47 C29 -4.9156 9.4675 -0.9620 C.2 1 noname -0.0518 48 N10 -5.8325 8.4866 -0.8148 N.2 1 noname -0.2418 49 H1 0.8369 2.8279 -0.9790 H 1 noname 0.0566 50 H2 0.3151 -0.2327 2.0386 H 1 noname 0.0568 51 H3 1.8358 -0.0183 -1.2612 H 1 noname 0.0436 52 H4 2.0093 -0.7663 0.4635 H 1 noname 0.0436 53 H5 2.7160 4.5998 0.4719 H 1 noname 0.1318 54 H6 3.8148 2.5978 -0.2967 H 1 noname 0.0288 55 H7 2.8703 1.5633 -1.5625 H 1 noname 0.0288 56 H8 -0.7724 -2.1429 0.9482 H 1 noname 0.0288 57 H9 -1.6343 -0.9689 -0.2532 H 1 noname 0.0288 58 H10 -0.0112 -1.2601 -1.7093 H 1 noname 0.0280 59 H11 0.8404 -2.4497 -0.5160 H 1 noname 0.0280 60 H12 2.5001 3.4764 -2.8496 H 1 noname 0.0286 61 H13 3.4446 4.5108 -1.5839 H 1 noname 0.0286 62 H14 -0.7756 1.3986 3.6047 H 1 noname 0.1318 63 H15 0.2421 4.6195 -1.9191 H 1 noname 0.0566 64 H16 5.4249 3.3476 -2.1110 H 1 noname 0.0515 65 H17 4.4804 2.3132 -3.3768 H 1 noname 0.0515 66 H18 -3.2575 2.1812 2.4354 H 1 noname 0.0568 67 H19 -1.4330 3.4874 -1.5650 H 1 noname 0.1318 68 H20 -0.7125 7.2161 -0.7552 H 1 noname 0.0288 69 H21 0.8501 6.8991 -1.7662 H 1 noname 0.0288 70 H22 -3.4082 3.3058 4.4506 H 1 noname 0.0328 71 H23 -1.5812 3.7774 4.3875 H 1 noname 0.0328 72 H24 -0.4597 6.2652 -3.5920 H 1 noname 0.0272 73 H25 -2.0223 6.5822 -2.5810 H 1 noname 0.0272 74 H26 -3.9751 5.1346 3.0018 H 1 noname 0.0781 75 H27 -3.9918 5.1102 1.1394 H 1 noname 0.0573 76 H28 -1.4967 8.8654 -2.4844 H 1 noname 0.0372 77 H29 0.0659 8.5485 -3.4953 H 1 noname 0.0372 78 H30 5.3499 5.4823 -5.8671 H 1 noname 0.1396 79 H31 6.4066 2.1851 -4.2622 H 1 noname 0.1267 80 H32 7.7349 3.3235 -4.2622 H 1 noname 0.1267 81 H33 -2.5994 5.8346 4.9299 H 1 noname 0.2122 82 H34 -2.6822 7.3986 1.5410 H 1 noname 0.0351 83 H35 -1.9587 7.0292 -0.1632 H 1 noname 0.0351 84 H36 -1.4151 6.8430 -5.4308 H 1 noname 0.2213 85 H37 8.3875 4.7387 -4.0080 H 1 noname 0.0324 86 H38 8.5253 3.6159 -5.3823 H 1 noname 0.0324 87 H39 9.4453 5.1396 -5.3823 H 1 noname 0.0324 88 H40 -2.8684 9.5874 -0.5393 H 1 noname 0.1534 89 H41 -5.6830 6.4657 -0.0985 H 1 noname 0.0856 90 H42 -5.1105 10.4590 -1.3707 H 1 noname 0.1013 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 9 15 1 15 10 11 1 16 12 16 2 17 12 17 1 18 13 18 1 19 19 15 1 20 17 20 1 21 17 21 1 22 18 22 1 23 19 23 1 24 19 24 1 25 20 25 1 26 21 26 1 27 22 27 2 28 23 28 2 29 23 29 1 30 24 30 1 31 25 31 2 32 25 32 1 33 26 33 1 34 27 34 1 35 27 35 1 36 29 30 1 37 29 32 1 38 30 36 1 39 32 37 1 40 33 38 1 41 34 39 1 42 37 40 1 43 38 41 2 44 38 42 1 45 39 43 2 46 39 44 1 47 40 45 1 48 40 46 2 49 45 47 1 50 46 48 1 51 47 48 2 52 4 49 1 53 5 50 1 54 6 51 1 55 6 52 1 56 7 53 1 57 8 54 1 58 8 55 1 59 10 56 1 60 10 57 1 61 11 58 1 62 11 59 1 63 13 60 1 64 13 61 1 65 15 62 1 66 17 63 1 67 18 64 1 68 18 65 1 69 19 66 1 70 20 67 1 71 21 68 1 72 21 69 1 73 24 70 1 74 24 71 1 75 26 72 1 76 26 73 1 77 30 74 1 78 32 75 1 79 33 76 1 80 33 77 1 81 34 78 1 82 35 79 1 83 35 80 1 84 36 81 1 85 37 82 1 86 37 83 1 87 42 84 1 88 44 85 1 89 44 86 1 90 44 87 1 91 45 88 1 92 46 89 1 93 47 90 1 @SUBSTRUCTURE 1 noname 1