@MOLECULE 115914 78 82 1 SMALL USER_CHARGES @ATOM 1 O1 2.7414 5.4749 14.6272 O.2 1 noname -0.2922 2 C1 2.0459 6.3774 14.1131 C.2 1 noname 0.0266 3 N1 1.3057 7.3368 14.9967 N.3 1 noname -0.0656 4 C2 1.9631 6.4859 12.6525 C.2 1 noname 0.0246 5 C3 0.7264 6.5655 16.1294 C.3 1 noname 0.0076 6 C4 0.3366 8.3498 14.4334 C.3 1 noname 0.0076 7 C5 3.0667 7.1876 12.0974 C.2 1 noname 0.0465 8 C6 0.8894 5.9232 11.8919 C.2 1 noname -0.0019 9 C7 -0.5042 5.7436 15.6726 C.3 1 noname -0.0241 10 C8 -0.9708 7.7077 13.8745 C.3 1 noname -0.0241 11 O2 4.0590 7.6670 12.8772 O.3 1 noname -0.2683 12 C9 3.0829 7.3632 10.6934 C.2 1 noname 0.0106 13 C10 0.9228 6.1194 10.4774 C.2 1 noname -0.0298 14 C11 -1.5303 6.6498 14.8828 C.3 1 noname 0.0121 15 C12 3.7420 8.9890 13.2873 C.3 1 noname 0.0423 16 C13 2.0270 6.8389 9.8781 C.2 1 noname -0.0055 17 N2 -2.7835 5.9919 14.4095 N.3 1 noname -0.3002 18 C14 2.1009 7.0722 8.4438 C.2 1 noname 0.0476 19 C15 -3.6229 6.0998 15.6406 C.3 1 noname -0.0015 20 C16 -2.6017 4.6387 13.7583 C.3 1 noname -0.0015 21 N3 0.8580 7.2250 7.8320 N.2 1 noname -0.2225 22 C17 3.3095 7.1750 7.6508 C.2 1 noname 0.0404 23 C18 -5.0866 5.6504 15.5952 C.3 1 noname -0.0404 24 C19 -3.8576 3.9703 13.1383 C.3 1 noname -0.0404 25 C20 0.7148 7.4804 6.5010 C.2 1 noname 0.0454 26 C21 4.5882 7.0355 8.0184 C.1 1 noname -0.0101 27 C22 3.1019 7.4492 6.2818 C.2 1 noname 0.0369 28 C23 -5.0949 4.1190 15.5078 C.3 1 noname -0.0520 29 C24 -5.0670 3.6064 14.0468 C.3 1 noname -0.0520 30 N4 1.8404 7.5921 5.7505 N.2 1 noname -0.2312 31 C25 5.7504 6.9133 8.3192 C.1 1 noname -0.0269 32 C26 4.2600 7.5853 5.4032 C.3 1 noname 0.0467 33 C27 7.0076 6.7727 8.6711 C.2 1 noname -0.0258 34 C28 4.2637 8.9812 4.7768 C.3 1 noname -0.0597 35 C29 7.3445 6.2599 9.9682 C.2 1 noname 0.0129 36 C30 8.0696 7.1333 7.7571 C.2 1 noname -0.0243 37 N5 8.6763 6.1337 10.2846 N.2 1 noname -0.2633 38 C31 9.4434 6.9902 8.1164 C.2 1 noname -0.0315 39 C32 9.7136 6.4767 9.4150 C.2 1 noname 0.0173 40 N6 10.9843 6.3194 9.8104 N.3 1 noname -0.1209 41 H1 1.4964 5.8533 16.4259 H 1 noname 0.0436 42 H2 0.3693 7.3098 16.8412 H 1 noname 0.0436 43 H3 0.0412 8.9687 15.2806 H 1 noname 0.0436 44 H4 0.8503 8.7988 13.5833 H 1 noname 0.0436 45 H5 0.0812 5.3692 12.3692 H 1 noname 0.0631 46 H6 -0.1278 5.0041 14.9658 H 1 noname 0.0296 47 H7 -1.0063 5.4199 16.5843 H 1 noname 0.0296 48 H8 -1.7098 8.5070 13.8182 H 1 noname 0.0296 49 H9 -0.6884 7.1621 12.9740 H 1 noname 0.0296 50 H10 3.9121 7.9046 10.2379 H 1 noname 0.0657 51 H11 0.1145 5.7245 9.8620 H 1 noname 0.0629 52 H12 -1.9242 7.2501 15.7030 H 1 noname 0.0468 53 H13 3.7300 9.0387 14.3761 H 1 noname 0.0535 54 H14 4.4917 9.6791 12.9002 H 1 noname 0.0535 55 H15 2.7608 9.2641 12.9002 H 1 noname 0.0535 56 H16 -3.1402 5.4273 16.3498 H 1 noname 0.0430 57 H17 -3.6596 7.1702 15.8430 H 1 noname 0.0430 58 H18 -1.9269 4.8258 12.9230 H 1 noname 0.0430 59 H19 -2.2927 3.9829 14.5723 H 1 noname 0.0430 60 H20 -5.5367 5.9217 16.5502 H 1 noname 0.0279 61 H21 -5.5112 6.0291 14.6655 H 1 noname 0.0279 62 H22 -4.2490 4.7156 12.4458 H 1 noname 0.0279 63 H23 -3.4987 3.0123 12.7622 H 1 noname 0.0279 64 H24 -0.2712 7.5920 6.0499 H 1 noname 0.1061 65 H25 -4.1627 3.7882 15.9657 H 1 noname 0.0267 66 H26 -6.0502 3.8007 15.9252 H 1 noname 0.0267 67 H27 -5.9243 4.0839 13.5725 H 1 noname 0.0267 68 H28 -5.0291 2.5209 14.1380 H 1 noname 0.0267 69 H29 5.1357 7.5115 6.0480 H 1 noname 0.0329 70 H30 4.1127 6.8641 4.5993 H 1 noname 0.0329 71 H31 4.2657 9.7334 5.5657 H 1 noname 0.0234 72 H32 5.1540 9.1000 4.1593 H 1 noname 0.0234 73 H33 3.3740 9.1047 4.1593 H 1 noname 0.0234 74 H34 6.5963 5.9691 10.7056 H 1 noname 0.0853 75 H35 7.8277 7.5243 6.7688 H 1 noname 0.0637 76 H36 10.2475 7.2602 7.4320 H 1 noname 0.0656 77 H37 11.3557 5.3920 9.9593 H 1 noname 0.1257 78 H38 11.5706 7.1282 9.9593 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 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 1 28 22 27 2 29 23 28 1 30 24 29 1 31 25 30 2 32 26 31 3 33 27 32 1 34 27 30 1 35 28 29 1 36 31 33 1 37 32 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 14 52 1 57 15 53 1 58 15 54 1 59 15 55 1 60 19 56 1 61 19 57 1 62 20 58 1 63 20 59 1 64 23 60 1 65 23 61 1 66 24 62 1 67 24 63 1 68 25 64 1 69 28 65 1 70 28 66 1 71 29 67 1 72 29 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