@MOLECULE 178361 76 81 1 SMALL USER_CHARGES @ATOM 1 O1 10.0212 1.2136 -4.6336 O.2 1 noname -0.2883 2 C1 9.3973 0.7657 -5.6198 C.2 1 noname 0.0383 3 N1 7.9492 0.5431 -5.6488 N.3 1 noname -0.0608 4 C2 10.0281 0.3929 -6.9067 C.2 1 noname 0.0420 5 C3 7.2050 1.7578 -6.0497 C.3 1 noname 0.0353 6 C4 7.3359 -0.6862 -5.3313 C.3 1 noname 0.0034 7 C5 9.6396 1.1996 -8.0200 C.2 1 noname 0.1075 8 C6 10.9792 -0.6885 -7.1036 C.2 1 noname 0.0738 9 C7 7.3978 2.1218 -7.5415 C.3 1 noname 0.0843 10 C8 7.2034 -1.5324 -6.5991 C.3 1 noname -0.0519 11 O2 8.7705 2.2993 -7.9614 O.3 1 noname -0.2253 12 N2 10.2379 0.9661 -9.2223 N.2 1 noname -0.2069 13 N3 11.4711 -0.7921 -8.3677 N.2 1 noname -0.2357 14 C9 11.5200 -1.6356 -6.1250 C.2 1 noname -0.0273 15 C10 6.5978 3.3850 -7.8658 C.3 1 noname -0.0342 16 C11 6.8747 0.9208 -8.3320 C.3 1 noname -0.0342 17 C12 11.1712 -0.0098 -9.4354 C.2 1 noname 0.1040 18 C13 12.5763 -2.5877 -6.4553 C.2 1 noname -0.0200 19 C14 11.0266 -1.5782 -4.7942 C.2 1 noname -0.0200 20 N4 11.8173 -0.2252 -10.6395 N.3 1 noname -0.0527 21 C15 13.1260 -3.4370 -5.4448 C.2 1 noname -0.0248 22 C16 11.5608 -2.4140 -3.7978 C.2 1 noname -0.0248 23 C17 11.0463 -0.0617 -11.8687 C.3 1 noname 0.0325 24 C18 13.2277 -0.6615 -10.6417 C.3 1 noname 0.0325 25 C19 12.5941 -3.3592 -4.1235 C.2 1 noname -0.0064 26 C20 11.6680 -0.8594 -13.0771 C.3 1 noname 0.0713 27 C21 13.6278 -1.3963 -11.9785 C.3 1 noname 0.0713 28 N5 13.0249 -4.2281 -3.1420 N.3 1 noname -0.1235 29 O3 12.4374 -1.9774 -12.5651 O.3 1 noname -0.3721 30 C22 12.7519 -0.0505 -13.8133 C.3 1 noname -0.0229 31 C23 14.0638 -0.4185 -13.0862 C.3 1 noname -0.0229 32 C24 12.0599 -4.8215 -2.2536 C.2 1 noname 0.1267 33 O4 10.8697 -4.8334 -2.6355 O.2 1 noname -0.2530 34 N6 12.3353 -5.3956 -0.9815 N.3 1 noname -0.0937 35 C25 11.3660 -5.7077 -0.0675 C.2 1 noname 0.0582 36 N7 11.7623 -6.5321 0.9477 N.2 1 noname -0.1511 37 C26 10.0040 -5.2572 -0.0639 C.2 1 noname 0.0290 38 N8 10.9501 -6.9334 1.9098 N.2 1 noname -0.1491 39 C27 9.1348 -5.6844 0.9705 C.2 1 noname 0.0328 40 C28 9.6375 -6.5484 1.9748 C.2 1 noname 0.0912 41 O5 8.8399 -6.9825 2.9737 O.3 1 noname -0.2364 42 C29 8.2125 -8.1957 2.5852 C.3 1 noname 0.0441 43 H1 6.1530 1.5033 -5.9202 H 1 noname 0.0465 44 H2 7.6455 2.5672 -5.4676 H 1 noname 0.0465 45 H3 8.0298 -1.1893 -4.6579 H 1 noname 0.0433 46 H4 6.3338 -0.4286 -4.9885 H 1 noname 0.0433 47 H5 7.2311 -2.5895 -6.3348 H 1 noname 0.0243 48 H6 6.2573 -1.3053 -7.0903 H 1 noname 0.0243 49 H7 8.0276 -1.3053 -7.2753 H 1 noname 0.0243 50 H8 6.2913 3.8690 -6.9385 H 1 noname 0.0260 51 H9 7.2180 4.0691 -8.4450 H 1 noname 0.0260 52 H10 5.7142 3.1168 -8.4450 H 1 noname 0.0260 53 H11 6.5385 0.1488 -7.6399 H 1 noname 0.0260 54 H12 6.0406 1.2344 -8.9597 H 1 noname 0.0260 55 H13 7.6725 0.5236 -8.9597 H 1 noname 0.0260 56 H14 12.9606 -2.6658 -7.4723 H 1 noname 0.0630 57 H15 10.2276 -0.8838 -4.5342 H 1 noname 0.0630 58 H16 13.9346 -4.1301 -5.6772 H 1 noname 0.0639 59 H17 11.1770 -2.3299 -2.7810 H 1 noname 0.0639 60 H18 10.0751 -0.5044 -11.6477 H 1 noname 0.0462 61 H19 11.1205 1.0002 -12.1032 H 1 noname 0.0462 62 H20 13.8066 0.2608 -10.5919 H 1 noname 0.0462 63 H21 13.2965 -1.3923 -9.8359 H 1 noname 0.0462 64 H22 10.8546 -1.1820 -13.7270 H 1 noname 0.0616 65 H23 14.3879 -2.1413 -11.7432 H 1 noname 0.0616 66 H24 14.0137 -4.4232 -3.0761 H 1 noname 0.1385 67 H25 12.8162 -0.4301 -14.8330 H 1 noname 0.0294 68 H26 12.5563 1.0071 -13.6368 H 1 noname 0.0294 69 H27 14.4435 0.4827 -12.6046 H 1 noname 0.0294 70 H28 14.6922 -0.9678 -13.7872 H 1 noname 0.0294 71 H29 13.2866 -5.5959 -0.7077 H 1 noname 0.1401 72 H30 9.6312 -4.5933 -0.8439 H 1 noname 0.0658 73 H31 8.0964 -5.3537 0.9934 H 1 noname 0.0669 74 H32 7.9228 -8.7558 3.4743 H 1 noname 0.0535 75 H33 7.3260 -7.9724 1.9916 H 1 noname 0.0535 76 H34 8.9071 -8.7901 1.9916 H 1 noname 0.0535 @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 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 30 31 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 36 38 1 43 37 39 2 44 38 40 2 45 39 40 1 46 40 41 1 47 41 42 1 48 5 43 1 49 5 44 1 50 6 45 1 51 6 46 1 52 10 47 1 53 10 48 1 54 10 49 1 55 15 50 1 56 15 51 1 57 15 52 1 58 16 53 1 59 16 54 1 60 16 55 1 61 18 56 1 62 19 57 1 63 21 58 1 64 22 59 1 65 23 60 1 66 23 61 1 67 24 62 1 68 24 63 1 69 26 64 1 70 27 65 1 71 28 66 1 72 30 67 1 73 30 68 1 74 31 69 1 75 31 70 1 76 34 71 1 77 37 72 1 78 39 73 1 79 42 74 1 80 42 75 1 81 42 76 1 @SUBSTRUCTURE 1 noname 1