@MOLECULE 50315058 80 85 1 SMALL USER_CHARGES @ATOM 1 O1 1.7962 9.3180 2.7234 O.2 1 noname -0.2544 2 C1 3.0263 9.3845 2.9350 C.2 1 noname 0.1197 3 N1 3.7027 10.5812 3.2877 N.3 1 noname -0.1327 4 N2 3.9050 8.2690 2.8492 N.3 1 noname -0.1234 5 C2 3.2610 11.8593 2.9860 C.2 1 noname -0.0525 6 C3 3.6365 7.2462 1.9923 C.2 1 noname -0.0025 7 C4 3.5138 12.8251 4.0180 C.2 1 noname -0.0357 8 C5 2.5970 12.2193 1.7554 C.2 1 noname -0.0357 9 C6 3.5342 7.5391 0.5914 C.2 1 noname -0.0216 10 C7 3.3628 5.9509 2.5387 C.2 1 noname -0.0216 11 C8 3.0746 14.1696 3.8117 C.2 1 noname -0.0584 12 C9 2.1670 13.5760 1.5735 C.2 1 noname -0.0584 13 C10 3.0959 6.5155 -0.2733 C.2 1 noname -0.0110 14 C11 2.9358 4.9218 1.6491 C.2 1 noname -0.0110 15 C12 2.4056 14.5542 2.6006 C.2 1 noname -0.0308 16 C13 2.8069 5.1989 0.2424 C.2 1 noname -0.0178 17 N3 2.0574 15.8961 2.4186 N.3 1 noname -0.1341 18 C14 2.4807 4.1519 -0.6906 C.2 1 noname 0.0798 19 C15 0.6960 16.3119 2.1047 C.3 1 noname 0.0159 20 C16 3.0460 16.9569 2.5224 C.3 1 noname 0.0159 21 N4 2.2425 2.8439 -0.3260 N.2 1 noname -0.2433 22 N5 2.4368 4.4468 -2.0289 N.2 1 noname -0.2441 23 C17 0.1687 17.3643 3.1242 C.3 1 noname 0.0112 24 C18 2.5747 18.1070 3.4658 C.3 1 noname 0.0112 25 C19 2.0096 1.8949 -1.2840 C.2 1 noname 0.0968 26 C20 2.2535 3.5313 -3.0047 C.2 1 noname 0.0957 27 N6 1.2333 17.8919 4.0505 N.3 1 noname -0.3037 28 N7 2.0611 2.2582 -2.6001 N.2 1 noname -0.2310 29 N8 1.5428 0.6246 -1.0187 N.3 1 noname -0.0497 30 N9 2.2623 3.8680 -4.3016 N.3 1 noname -0.0649 31 C21 0.7682 19.1308 4.6721 C.3 1 noname -0.0132 32 C22 0.3176 0.4207 -0.2926 C.3 1 noname 0.0412 33 C23 1.8751 -0.5742 -1.7460 C.3 1 noname 0.0412 34 C24 0.9540 4.1991 -4.7101 C.3 1 noname 0.0086 35 C25 0.5144 -0.6879 0.8134 C.3 1 noname 0.0628 36 C26 -0.5258 -0.0872 -1.4895 C.3 1 noname -0.0332 37 C27 2.1904 -1.7447 -0.7311 C.3 1 noname 0.0628 38 C28 0.5042 -0.7558 -2.4508 C.3 1 noname -0.0332 39 C29 0.9640 4.5836 -6.1910 C.3 1 noname -0.0496 40 C30 0.0345 2.9941 -4.5022 C.3 1 noname -0.0496 41 O2 1.1022 -1.9100 0.2458 O.3 1 noname -0.3780 42 H1 4.5726 10.5178 3.7969 H 1 noname 0.1385 43 H2 4.7415 8.2015 3.4113 H 1 noname 0.1385 44 H3 4.0274 12.5439 4.9374 H 1 noname 0.0639 45 H4 2.4231 11.4781 0.9755 H 1 noname 0.0639 46 H5 3.7848 8.5215 0.1912 H 1 noname 0.0639 47 H6 3.4766 5.7532 3.6046 H 1 noname 0.0639 48 H7 3.2524 14.9124 4.5893 H 1 noname 0.0639 49 H8 1.6582 13.8641 0.6536 H 1 noname 0.0639 50 H9 2.9813 6.7405 -1.3336 H 1 noname 0.0630 51 H10 2.7096 3.9304 2.0415 H 1 noname 0.0630 52 H11 0.7654 16.8022 1.1337 H 1 noname 0.0448 53 H12 0.0907 15.4127 2.2191 H 1 noname 0.0448 54 H13 3.9135 16.4873 2.9860 H 1 noname 0.0448 55 H14 3.1220 17.3688 1.5161 H 1 noname 0.0448 56 H15 -0.1561 18.2257 2.5405 H 1 noname 0.0443 57 H16 -0.5400 16.8439 3.7683 H 1 noname 0.0443 58 H17 3.2525 18.1127 4.3194 H 1 noname 0.0443 59 H18 2.4689 18.9987 2.8479 H 1 noname 0.0443 60 H19 3.0996 3.8716 -4.8665 H 1 noname 0.1315 61 H20 0.8061 19.0296 5.7567 H 1 noname 0.0394 62 H21 1.4090 19.9559 4.3614 H 1 noname 0.0394 63 H22 -0.2574 19.3303 4.3614 H 1 noname 0.0394 64 H23 -0.0466 1.3099 0.2219 H 1 noname 0.0496 65 H24 2.7448 -0.4781 -2.3961 H 1 noname 0.0496 66 H25 0.6631 5.0392 -4.0795 H 1 noname 0.0463 67 H26 1.2557 -0.3193 1.5225 H 1 noname 0.0583 68 H27 -0.4743 -0.9846 1.1634 H 1 noname 0.0583 69 H28 -1.1907 -0.8669 -1.1180 H 1 noname 0.0284 70 H29 -0.9384 0.7850 -1.9966 H 1 noname 0.0284 71 H30 2.2088 -2.6766 -1.2962 H 1 noname 0.0583 72 H31 3.0580 -1.4473 -0.1422 H 1 noname 0.0583 73 H32 0.5261 -0.1756 -3.3733 H 1 noname 0.0284 74 H33 0.2869 -1.8234 -2.4834 H 1 noname 0.0284 75 H34 0.9681 3.6802 -6.8009 H 1 noname 0.0246 76 H35 0.0755 5.1722 -6.4196 H 1 noname 0.0246 77 H36 1.8555 5.1722 -6.4075 H 1 noname 0.0246 78 H37 -0.0992 2.8189 -3.4348 H 1 noname 0.0246 79 H38 -0.9338 3.1923 -4.9620 H 1 noname 0.0246 80 H39 0.4813 2.1125 -4.9620 H 1 noname 0.0246 @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 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 29 32 1 36 29 33 1 37 30 34 1 38 32 35 1 39 32 36 1 40 33 37 1 41 33 38 1 42 34 39 1 43 34 40 1 44 35 41 1 45 36 38 1 46 37 41 1 47 3 42 1 48 4 43 1 49 7 44 1 50 8 45 1 51 9 46 1 52 10 47 1 53 11 48 1 54 12 49 1 55 13 50 1 56 14 51 1 57 19 52 1 58 19 53 1 59 20 54 1 60 20 55 1 61 23 56 1 62 23 57 1 63 24 58 1 64 24 59 1 65 30 60 1 66 31 61 1 67 31 62 1 68 31 63 1 69 32 64 1 70 33 65 1 71 34 66 1 72 35 67 1 73 35 68 1 74 36 69 1 75 36 70 1 76 37 71 1 77 37 72 1 78 38 73 1 79 38 74 1 80 39 75 1 81 39 76 1 82 39 77 1 83 40 78 1 84 40 79 1 85 40 80 1 @SUBSTRUCTURE 1 noname 1