@MOLECULE 115923 78 82 1 SMALL USER_CHARGES @ATOM 1 O1 3.9121 2.6432 -2.9097 O.2 1 noname -0.2920 2 C1 5.0153 2.5012 -2.3395 C.2 1 noname 0.0271 3 N1 5.3251 1.2927 -1.5258 N.3 1 noname -0.0639 4 C2 6.0692 3.5161 -2.4383 C.2 1 noname 0.0246 5 C3 4.0846 0.4581 -1.5019 C.3 1 noname 0.0189 6 C4 6.0324 1.5047 -0.2024 C.3 1 noname 0.0189 7 C5 7.2788 3.2769 -3.1645 C.2 1 noname 0.0466 8 C6 5.7960 4.6942 -1.6857 C.2 1 noname -0.0019 9 C7 3.1445 0.6775 -0.2644 C.3 1 noname 0.0116 10 C8 5.1408 1.4604 1.0811 C.3 1 noname 0.0116 11 O2 7.4530 2.1580 -3.8995 O.3 1 noname -0.2683 12 C9 8.2910 4.2768 -3.0745 C.2 1 noname 0.0106 13 C10 6.8115 5.6705 -1.6144 C.2 1 noname -0.0298 14 N2 3.6925 1.6302 0.7580 N.3 1 noname -0.3004 15 C11 6.9961 2.3861 -5.2245 C.3 1 noname 0.0423 16 C12 8.0711 5.4624 -2.2851 C.2 1 noname -0.0054 17 C13 2.8799 1.5848 2.0018 C.3 1 noname 0.0012 18 C14 9.0829 6.4892 -2.1026 C.2 1 noname 0.0476 19 C15 1.5368 2.3424 1.9018 C.3 1 noname -0.0286 20 N3 9.0736 7.1961 -0.9105 N.2 1 noname -0.2225 21 C16 10.0935 6.8391 -3.0786 C.2 1 noname 0.0404 22 C17 0.6463 2.0231 3.1487 C.3 1 noname -0.0492 23 C18 1.7507 3.8573 1.5736 C.3 1 noname -0.0492 24 C19 9.9428 8.2092 -0.6231 C.2 1 noname 0.0454 25 C20 10.2816 6.2896 -4.2376 C.1 1 noname -0.0101 26 C21 10.9780 7.8983 -2.7586 C.2 1 noname 0.0369 27 C22 -0.3862 3.1222 3.5344 C.3 1 noname -0.0530 28 C23 1.5521 4.8333 2.7633 C.3 1 noname -0.0530 29 N4 10.8738 8.5432 -1.5568 N.2 1 noname -0.2311 30 C24 10.5027 5.8067 -5.3094 C.1 1 noname -0.0269 31 C25 12.0044 8.3031 -3.7148 C.3 1 noname 0.0467 32 C26 0.2272 4.5635 3.5489 C.3 1 noname -0.0533 33 C27 10.7609 5.2928 -6.4763 C.2 1 noname -0.0258 34 C28 11.7951 9.7696 -4.0974 C.3 1 noname -0.0597 35 C29 10.0483 4.1571 -6.9339 C.2 1 noname 0.0129 36 C30 11.7524 5.8508 -7.3264 C.2 1 noname -0.0243 37 N5 10.3436 3.6432 -8.1854 N.2 1 noname -0.2633 38 C31 12.0676 5.3308 -8.6201 C.2 1 noname -0.0315 39 C32 11.3072 4.1813 -9.0244 C.2 1 noname 0.0173 40 N6 11.5309 3.6245 -10.2225 N.3 1 noname -0.1209 41 H1 3.5216 0.7812 -2.3775 H 1 noname 0.0449 42 H2 4.4473 -0.5676 -1.4352 H 1 noname 0.0449 43 H3 6.7176 0.6612 -0.1188 H 1 noname 0.0449 44 H4 6.4230 2.5207 -0.2592 H 1 noname 0.0449 45 H5 4.8415 4.8436 -1.1810 H 1 noname 0.0631 46 H6 2.2409 1.1577 -0.6399 H 1 noname 0.0444 47 H7 3.0786 -0.2805 0.2513 H 1 noname 0.0444 48 H8 5.2292 0.4572 1.4981 H 1 noname 0.0444 49 H9 5.4066 2.3274 1.6859 H 1 noname 0.0444 50 H10 9.2309 4.1351 -3.6081 H 1 noname 0.0657 51 H11 6.6240 6.5805 -1.0443 H 1 noname 0.0629 52 H12 6.8254 1.4302 -5.7196 H 1 noname 0.0535 53 H13 6.0648 2.9517 -5.1953 H 1 noname 0.0535 54 H14 7.7475 2.9517 -5.7756 H 1 noname 0.0535 55 H15 2.6330 0.5322 2.1406 H 1 noname 0.0433 56 H16 3.4765 2.1078 2.7492 H 1 noname 0.0433 57 H17 0.9753 1.9736 1.0434 H 1 noname 0.0316 58 H18 0.0514 1.1536 2.8686 H 1 noname 0.0270 59 H19 1.3340 1.9641 3.9923 H 1 noname 0.0270 60 H20 2.8003 3.9523 1.2956 H 1 noname 0.0270 61 H21 0.9714 4.1154 0.8565 H 1 noname 0.0270 62 H22 9.8948 8.7384 0.3286 H 1 noname 0.1061 63 H23 -1.1345 3.1199 2.7418 H 1 noname 0.0267 64 H24 -0.6801 2.9080 4.5619 H 1 noname 0.0267 65 H25 2.3661 4.6276 3.4584 H 1 noname 0.0267 66 H26 1.4489 5.8250 2.3230 H 1 noname 0.0267 67 H27 12.9534 8.2337 -3.1831 H 1 noname 0.0329 68 H28 11.8351 7.7023 -4.6084 H 1 noname 0.0329 69 H29 -0.5181 5.1868 3.0548 H 1 noname 0.0266 70 H30 0.4839 4.7448 4.5927 H 1 noname 0.0266 71 H31 11.7091 10.3722 -3.1932 H 1 noname 0.0234 72 H32 12.6446 10.1164 -4.6857 H 1 noname 0.0234 73 H33 10.8825 9.8649 -4.6857 H 1 noname 0.0234 74 H34 9.2777 3.6817 -6.3270 H 1 noname 0.0853 75 H35 12.2994 6.7227 -6.9677 H 1 noname 0.0637 76 H36 12.8334 5.7789 -9.2532 H 1 noname 0.0656 77 H37 10.7554 3.4146 -10.8346 H 1 noname 0.1257 78 H38 12.4751 3.4146 -10.5135 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 2 28 22 27 1 29 23 28 1 30 24 29 2 31 25 30 3 32 26 31 1 33 26 29 1 34 27 32 1 35 28 32 1 36 30 33 1 37 31 34 1 38 33 35 2 39 33 36 1 40 35 37 1 41 36 38 2 42 37 39 2 43 38 39 1 44 39 40 1 45 5 41 1 46 5 42 1 47 6 43 1 48 6 44 1 49 8 45 1 50 9 46 1 51 9 47 1 52 10 48 1 53 10 49 1 54 12 50 1 55 13 51 1 56 15 52 1 57 15 53 1 58 15 54 1 59 17 55 1 60 17 56 1 61 19 57 1 62 22 58 1 63 22 59 1 64 23 60 1 65 23 61 1 66 24 62 1 67 27 63 1 68 27 64 1 69 28 65 1 70 28 66 1 71 31 67 1 72 31 68 1 73 32 69 1 74 32 70 1 75 34 71 1 76 34 72 1 77 34 73 1 78 35 74 1 79 36 75 1 80 38 76 1 81 40 77 1 82 40 78 1 @SUBSTRUCTURE 1 noname 1