@MOLECULE 50306620 76 81 1 SMALL USER_CHARGES @ATOM 1 O1 8.8589 2.7566 -8.2423 O.2 1 noname -0.2517 2 C1 9.0895 1.6729 -7.6637 C.2 1 noname 0.0518 3 O2 9.7982 0.7102 -8.2911 O.3 1 noname -0.1982 4 N1 8.6334 1.4666 -6.4207 N.3 1 noname -0.0282 5 C2 10.7871 1.0650 -9.2463 C.3 1 noname 0.0630 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 -0.0383 9 C6 11.8546 1.9329 -8.5769 C.3 1 noname -0.0383 10 C7 7.9081 -0.2061 -4.6008 C.3 1 noname -0.0190 11 C8 7.8976 2.4710 -4.1809 C.3 1 noname -0.0190 12 C9 7.5697 1.0272 -3.7030 C.3 1 noname 0.0498 13 N2 6.2181 1.0414 -3.3355 N.3 1 noname 0.0477 14 N3 5.1846 1.3133 -4.0807 N.2 1 noname -0.2883 15 C10 5.8340 0.8392 -2.0765 C.2 1 noname 0.1132 16 C11 4.0506 1.3300 -3.3551 C.2 1 noname 0.0335 17 N4 6.5696 0.5246 -0.9653 N.2 1 noname -0.2427 18 C12 4.4639 1.0114 -2.0562 C.2 1 noname -0.0166 19 C13 5.9553 0.3443 0.2354 C.2 1 noname 0.0746 20 C14 3.8094 0.8175 -0.8131 C.2 1 noname 0.0577 21 N5 4.6020 0.4899 0.2702 N.2 1 noname -0.2582 22 C15 6.6789 0.0249 1.3784 C.2 1 noname -0.0184 23 N6 2.4641 0.8871 -0.6278 N.3 1 noname -0.0864 24 C16 6.0215 -0.1528 2.5902 C.2 1 noname -0.0118 25 C17 8.0600 -0.1168 1.3097 C.2 1 noname -0.0118 26 C18 1.9904 1.7217 0.4798 C.3 1 noname 0.0310 27 C19 1.6070 0.0404 -1.4660 C.3 1 noname 0.0310 28 C20 6.7451 -0.4722 3.7332 C.2 1 noname -0.0222 29 C21 8.7836 -0.4362 2.4527 C.2 1 noname -0.0222 30 C22 0.5016 1.4084 0.8510 C.3 1 noname 0.0713 31 C23 0.1576 -0.0788 -0.8851 C.3 1 noname 0.0713 32 C24 8.1262 -0.6139 3.6644 C.2 1 noname -0.0033 33 O3 0.2276 0.0154 0.5594 O.3 1 noname -0.3721 34 C25 -0.4863 2.1299 -0.0824 C.3 1 noname -0.0229 35 C26 -0.7105 1.1399 -1.2457 C.3 1 noname -0.0229 36 N7 8.8238 -0.9218 4.7663 N.3 1 noname -0.1344 37 C27 8.2579 -1.6555 5.7344 C.2 1 noname 0.0375 38 O4 8.9086 -1.9427 6.7622 O.2 1 noname -0.2749 39 N8 6.9944 -2.0812 5.6005 N.3 1 noname -0.0607 40 C28 6.3989 -2.8532 6.6192 C.3 1 noname -0.0076 41 H1 10.2570 1.6151 -10.0238 H 1 noname 0.0604 42 H2 8.7960 -0.5870 -6.5076 H 1 noname 0.0437 43 H3 9.8777 0.3132 -5.2491 H 1 noname 0.0437 44 H4 8.3331 3.4693 -6.0123 H 1 noname 0.0437 45 H5 6.8120 2.3510 -6.0105 H 1 noname 0.0437 46 H6 11.7613 -0.8376 -8.9783 H 1 noname 0.0257 47 H7 10.7134 -0.7438 -10.4141 H 1 noname 0.0257 48 H8 12.2977 0.0674 -10.4141 H 1 noname 0.0257 49 H9 11.7592 1.8553 -7.4939 H 1 noname 0.0257 50 H10 12.8440 1.5902 -8.8800 H 1 noname 0.0257 51 H11 11.7212 2.9713 -8.8800 H 1 noname 0.0257 52 H12 6.9800 -0.4897 -5.0971 H 1 noname 0.0299 53 H13 8.4239 -0.9212 -3.9600 H 1 noname 0.0299 54 H14 8.9295 2.6712 -3.8926 H 1 noname 0.0299 55 H15 7.0956 3.1129 -3.8163 H 1 noname 0.0299 56 H16 8.1723 0.8295 -2.8165 H 1 noname 0.0528 57 H17 3.0490 1.5470 -3.7261 H 1 noname 0.0865 58 H18 4.9385 -0.0417 2.6441 H 1 noname 0.0630 59 H19 8.5755 0.0226 0.3595 H 1 noname 0.0630 60 H20 2.6069 1.4367 1.3324 H 1 noname 0.0462 61 H21 2.0247 2.7426 0.0994 H 1 noname 0.0462 62 H22 1.5348 0.5653 -2.4186 H 1 noname 0.0462 63 H23 2.0586 -0.9507 -1.4228 H 1 noname 0.0462 64 H24 6.2296 -0.6116 4.6834 H 1 noname 0.0639 65 H25 9.8666 -0.5473 2.3988 H 1 noname 0.0639 66 H26 0.3518 1.6448 1.9044 H 1 noname 0.0616 67 H27 -0.2722 -1.0239 -1.2169 H 1 noname 0.0616 68 H28 -1.4303 2.2382 0.4516 H 1 noname 0.0294 69 H29 0.0168 3.0096 -0.4838 H 1 noname 0.0294 70 H30 -0.2977 1.5869 -2.1500 H 1 noname 0.0294 71 H31 -1.7537 0.8248 -1.2207 H 1 noname 0.0294 72 H32 9.7761 -0.6010 4.8672 H 1 noname 0.1384 73 H33 6.5042 -1.8271 4.7548 H 1 noname 0.1320 74 H34 6.5294 -3.9121 6.3959 H 1 noname 0.0397 75 H35 6.8718 -2.6221 7.5737 H 1 noname 0.0397 76 H36 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 6 10 1 10 7 11 1 11 10 12 1 12 11 12 1 13 12 13 1 14 13 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 15 18 1 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 23 1 25 20 21 1 26 22 24 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 2 32 26 30 1 33 27 31 1 34 28 32 2 35 29 32 1 36 30 33 1 37 30 34 1 38 31 35 1 39 31 33 1 40 32 36 1 41 34 35 1 42 36 37 1 43 37 38 2 44 37 39 1 45 39 40 1 46 5 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 11 54 1 60 11 55 1 61 12 56 1 62 16 57 1 63 24 58 1 64 25 59 1 65 26 60 1 66 26 61 1 67 27 62 1 68 27 63 1 69 28 64 1 70 29 65 1 71 30 66 1 72 31 67 1 73 34 68 1 74 34 69 1 75 35 70 1 76 35 71 1 77 36 72 1 78 39 73 1 79 40 74 1 80 40 75 1 81 40 76 1 @SUBSTRUCTURE 1 noname 1