@MOLECULE 50306621 79 84 1 SMALL USER_CHARGES @ATOM 1 O1 8.8589 2.7566 -8.2423 O.2 1 noname -0.2515 2 C1 9.0895 1.6729 -7.6637 C.2 1 noname 0.0526 3 O2 9.7982 0.7102 -8.2911 O.3 1 noname -0.1960 4 N1 8.6334 1.4666 -6.4207 N.3 1 noname -0.0280 5 C2 10.7871 1.0650 -9.2463 C.3 1 noname 0.0710 6 C3 8.9108 0.1696 -5.7315 C.3 1 noname 0.0099 7 C4 7.8486 2.5351 -5.7283 C.3 1 noname 0.0099 8 C5 11.4366 -0.2034 -9.8033 C.3 1 noname -0.0357 9 C6 11.8546 1.9329 -8.5769 C.3 1 noname -0.0357 10 C7 10.1357 1.8479 -10.3881 C.3 1 noname -0.0357 11 C8 7.9081 -0.2061 -4.6008 C.3 1 noname -0.0190 12 C9 7.8976 2.4710 -4.1809 C.3 1 noname -0.0190 13 C10 7.5697 1.0272 -3.7030 C.3 1 noname 0.0498 14 N2 6.2181 1.0414 -3.3355 N.3 1 noname 0.0477 15 N3 5.1846 1.3133 -4.0807 N.2 1 noname -0.2883 16 C11 5.8340 0.8392 -2.0765 C.2 1 noname 0.1132 17 C12 4.0506 1.3300 -3.3551 C.2 1 noname 0.0335 18 N4 6.5696 0.5246 -0.9653 N.2 1 noname -0.2427 19 C13 4.4639 1.0114 -2.0562 C.2 1 noname -0.0166 20 C14 5.9553 0.3443 0.2354 C.2 1 noname 0.0746 21 C15 3.8094 0.8175 -0.8131 C.2 1 noname 0.0577 22 N5 4.6020 0.4899 0.2702 N.2 1 noname -0.2582 23 C16 6.6789 0.0249 1.3784 C.2 1 noname -0.0184 24 N6 2.4641 0.8871 -0.6278 N.3 1 noname -0.0864 25 C17 6.0215 -0.1528 2.5902 C.2 1 noname -0.0118 26 C18 8.0600 -0.1168 1.3097 C.2 1 noname -0.0118 27 C19 1.9904 1.7217 0.4798 C.3 1 noname 0.0310 28 C20 1.6070 0.0404 -1.4660 C.3 1 noname 0.0310 29 C21 6.7451 -0.4722 3.7332 C.2 1 noname -0.0222 30 C22 8.7836 -0.4362 2.4527 C.2 1 noname -0.0222 31 C23 0.5016 1.4084 0.8510 C.3 1 noname 0.0713 32 C24 0.1576 -0.0788 -0.8851 C.3 1 noname 0.0713 33 C25 8.1262 -0.6139 3.6644 C.2 1 noname -0.0033 34 O3 0.2276 0.0154 0.5594 O.3 1 noname -0.3721 35 C26 -0.4863 2.1299 -0.0824 C.3 1 noname -0.0229 36 C27 -0.7105 1.1399 -1.2457 C.3 1 noname -0.0229 37 N7 8.8238 -0.9218 4.7663 N.3 1 noname -0.1344 38 C28 8.2579 -1.6555 5.7344 C.2 1 noname 0.0375 39 O4 8.9086 -1.9427 6.7622 O.2 1 noname -0.2749 40 N8 6.9944 -2.0812 5.6005 N.3 1 noname -0.0607 41 C29 6.3989 -2.8532 6.6192 C.3 1 noname -0.0076 42 H1 8.7960 -0.5870 -6.5076 H 1 noname 0.0437 43 H2 9.8777 0.3132 -5.2491 H 1 noname 0.0437 44 H3 8.3331 3.4693 -6.0123 H 1 noname 0.0437 45 H4 6.8120 2.3510 -6.0105 H 1 noname 0.0437 46 H5 11.7613 -0.8376 -8.9783 H 1 noname 0.0259 47 H6 10.7134 -0.7438 -10.4141 H 1 noname 0.0259 48 H7 12.2977 0.0674 -10.4141 H 1 noname 0.0259 49 H8 11.7592 1.8553 -7.4939 H 1 noname 0.0259 50 H9 12.8440 1.5902 -8.8800 H 1 noname 0.0259 51 H10 11.7212 2.9713 -8.8800 H 1 noname 0.0259 52 H11 9.7204 1.1509 -11.1160 H 1 noname 0.0259 53 H12 9.3383 2.4753 -9.9898 H 1 noname 0.0259 54 H13 10.8843 2.4753 -10.8719 H 1 noname 0.0259 55 H14 6.9800 -0.4897 -5.0971 H 1 noname 0.0299 56 H15 8.4239 -0.9212 -3.9600 H 1 noname 0.0299 57 H16 8.9295 2.6712 -3.8926 H 1 noname 0.0299 58 H17 7.0956 3.1129 -3.8163 H 1 noname 0.0299 59 H18 8.1723 0.8295 -2.8165 H 1 noname 0.0528 60 H19 3.0490 1.5470 -3.7261 H 1 noname 0.0865 61 H20 4.9385 -0.0417 2.6441 H 1 noname 0.0630 62 H21 8.5755 0.0226 0.3595 H 1 noname 0.0630 63 H22 2.6069 1.4367 1.3324 H 1 noname 0.0462 64 H23 2.0247 2.7426 0.0994 H 1 noname 0.0462 65 H24 1.5348 0.5653 -2.4186 H 1 noname 0.0462 66 H25 2.0586 -0.9507 -1.4228 H 1 noname 0.0462 67 H26 6.2296 -0.6116 4.6834 H 1 noname 0.0639 68 H27 9.8666 -0.5473 2.3988 H 1 noname 0.0639 69 H28 0.3518 1.6448 1.9044 H 1 noname 0.0616 70 H29 -0.2722 -1.0239 -1.2169 H 1 noname 0.0616 71 H30 -1.4303 2.2382 0.4516 H 1 noname 0.0294 72 H31 0.0168 3.0096 -0.4838 H 1 noname 0.0294 73 H32 -0.2977 1.5869 -2.1500 H 1 noname 0.0294 74 H33 -1.7537 0.8248 -1.2207 H 1 noname 0.0294 75 H34 9.7761 -0.6010 4.8672 H 1 noname 0.1384 76 H35 6.5042 -1.8271 4.7548 H 1 noname 0.1320 77 H36 6.5294 -3.9121 6.3959 H 1 noname 0.0397 78 H37 6.8718 -2.6221 7.5737 H 1 noname 0.0397 79 H38 5.3352 -2.6221 6.6754 H 1 noname 0.0397 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 11 13 1 13 12 13 1 14 13 14 1 15 14 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 16 19 1 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 23 25 2 28 23 26 1 29 24 27 1 30 24 28 1 31 25 29 1 32 26 30 2 33 27 31 1 34 28 32 1 35 29 33 2 36 30 33 1 37 31 34 1 38 31 35 1 39 32 36 1 40 32 34 1 41 33 37 1 42 35 36 1 43 37 38 1 44 38 39 2 45 38 40 1 46 40 41 1 47 6 42 1 48 6 43 1 49 7 44 1 50 7 45 1 51 8 46 1 52 8 47 1 53 8 48 1 54 9 49 1 55 9 50 1 56 9 51 1 57 10 52 1 58 10 53 1 59 10 54 1 60 11 55 1 61 11 56 1 62 12 57 1 63 12 58 1 64 13 59 1 65 17 60 1 66 25 61 1 67 26 62 1 68 27 63 1 69 27 64 1 70 28 65 1 71 28 66 1 72 29 67 1 73 30 68 1 74 31 69 1 75 32 70 1 76 35 71 1 77 35 72 1 78 36 73 1 79 36 74 1 80 37 75 1 81 40 76 1 82 41 77 1 83 41 78 1 84 41 79 1 @SUBSTRUCTURE 1 noname 1