@MOLECULE 178416 77 81 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3106 -1.9469 2.0401 O.2 1 noname -0.2882 2 C1 0.1718 -1.7614 0.9020 C.2 1 noname 0.0389 3 N1 0.2068 -2.7563 -0.1842 N.3 1 noname -0.0590 4 C2 0.8014 -0.5036 0.4279 C.2 1 noname 0.0422 5 C3 1.4620 -3.5361 -0.1844 C.3 1 noname 0.0355 6 C4 -0.8358 -2.9426 -1.1150 C.3 1 noname 0.0297 7 C5 2.2187 -0.5329 0.2556 C.2 1 noname 0.1076 8 C6 0.1152 0.7316 0.1680 C.2 1 noname 0.0739 9 C7 2.7270 -2.7237 -0.5653 C.3 1 noname 0.0843 10 C8 -0.6072 -2.0349 -2.3252 C.3 1 noname 0.0595 11 O2 2.9983 -1.6650 0.3860 O.3 1 noname -0.2253 12 N2 2.8786 0.6132 -0.0296 N.2 1 noname -0.2067 13 N3 0.9020 1.7869 -0.1295 N.2 1 noname -0.2354 14 C9 -1.2952 1.0315 0.1535 C.2 1 noname -0.0274 15 C10 3.9326 -3.6627 -0.6408 C.3 1 noname -0.0342 16 C11 2.4363 -2.0512 -1.9085 C.3 1 noname -0.0342 17 O3 -1.6573 -2.2225 -3.2626 O.3 1 noname -0.3832 18 C12 2.2438 1.7912 -0.2385 C.2 1 noname 0.1042 19 C13 -1.7803 2.3747 -0.1260 C.2 1 noname -0.0200 20 C14 -2.2283 -0.0173 0.4027 C.2 1 noname -0.0200 21 C15 -1.4451 -1.3800 -4.3859 C.3 1 noname 0.0356 22 N4 2.8436 2.9571 -0.5892 N.3 1 noname -0.0512 23 C16 -3.1686 2.6400 -0.1350 C.2 1 noname -0.0248 24 C17 -3.6087 0.2168 0.4010 C.2 1 noname -0.0248 25 C18 3.7793 3.0687 -1.7187 C.3 1 noname 0.0380 26 C19 2.4520 4.1398 0.1602 C.3 1 noname 0.0299 27 C20 -4.0578 1.5654 0.1482 C.2 1 noname -0.0064 28 C21 3.6012 4.4032 -2.4924 C.3 1 noname 0.0625 29 C22 3.8075 1.9930 -2.8318 C.3 1 noname -0.0468 30 C23 1.8033 5.1321 -0.8470 C.3 1 noname 0.0600 31 N5 -5.3591 1.9487 0.2330 N.3 1 noname -0.1241 32 O4 2.3806 5.1415 -2.1927 O.3 1 noname -0.3783 33 C24 -6.2498 1.2855 1.1148 C.2 1 noname 0.1218 34 O5 -5.7938 0.3690 1.8322 O.2 1 noname -0.2542 35 N6 -7.6029 1.5951 1.2287 N.3 1 noname -0.1117 36 C25 -8.4841 0.6436 1.6592 C.2 1 noname 0.0311 37 C26 -9.8149 0.9572 1.7973 C.2 1 noname 0.0439 38 C27 -8.3508 -0.7287 1.9525 C.2 1 noname -0.0558 39 N7 -10.4107 -0.1781 2.1685 N.2 1 noname -0.2894 40 N8 -9.5771 -1.1616 2.2663 N.3 1 noname -0.0200 41 C28 -9.9077 -2.4794 2.6435 C.3 1 noname -0.0377 42 H1 1.5933 -3.8497 0.8512 H 1 noname 0.0465 43 H2 1.3240 -4.2826 -0.9666 H 1 noname 0.0465 44 H3 -0.7465 -3.9776 -1.4449 H 1 noname 0.0459 45 H4 -1.7400 -2.6089 -0.6059 H 1 noname 0.0459 46 H5 -0.6954 -1.0005 -1.9929 H 1 noname 0.0579 47 H6 0.2981 -2.3692 -2.8319 H 1 noname 0.0579 48 H7 4.2589 -3.9169 0.3676 H 1 noname 0.0260 49 H8 3.6520 -4.5723 -1.1720 H 1 noname 0.0260 50 H9 4.7458 -3.1680 -1.1720 H 1 noname 0.0260 51 H10 2.2716 -2.8145 -2.6689 H 1 noname 0.0260 52 H11 1.5452 -1.4299 -1.8184 H 1 noname 0.0260 53 H12 3.2848 -1.4299 -2.1950 H 1 noname 0.0260 54 H13 -1.0929 3.1951 -0.3320 H 1 noname 0.0630 55 H14 -1.8753 -1.0294 0.6008 H 1 noname 0.0630 56 H15 -1.2777 -1.9917 -5.2724 H 1 noname 0.0529 57 H16 -2.3220 -0.7508 -4.5388 H 1 noname 0.0529 58 H17 -0.5729 -0.7508 -4.2086 H 1 noname 0.0529 59 H18 -3.5413 3.6408 -0.3532 H 1 noname 0.0639 60 H19 -4.2975 -0.6074 0.5865 H 1 noname 0.0639 61 H20 4.6678 2.9482 -1.0990 H 1 noname 0.0493 62 H21 1.6847 3.8130 0.8620 H 1 noname 0.0459 63 H22 3.3764 4.5829 0.5308 H 1 noname 0.0459 64 H23 4.4023 5.0655 -2.1642 H 1 noname 0.0582 65 H24 3.5057 4.1443 -3.5469 H 1 noname 0.0582 66 H25 3.7960 1.0015 -2.3792 H 1 noname 0.0247 67 H26 2.9335 2.1101 -3.4725 H 1 noname 0.0247 68 H27 4.7129 2.1101 -3.4273 H 1 noname 0.0247 69 H28 0.7775 4.7961 -0.9986 H 1 noname 0.0580 70 H29 1.9977 6.1346 -0.4658 H 1 noname 0.0580 71 H30 -5.6600 2.7157 -0.3512 H 1 noname 0.1385 72 H31 -7.9474 2.5159 0.9974 H 1 noname 0.1386 73 H32 -10.3030 1.9194 1.6424 H 1 noname 0.0873 74 H33 -7.4541 -1.3483 1.9389 H 1 noname 0.0826 75 H34 -9.9260 -2.5523 3.7309 H 1 noname 0.0453 76 H35 -10.8895 -2.7357 2.2456 H 1 noname 0.0453 77 H36 -9.1630 -3.1688 2.2456 H 1 noname 0.0453 @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 10 17 1 18 12 18 2 19 13 18 1 20 14 19 2 21 14 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 2 26 25 22 1 27 22 26 1 28 23 27 2 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 28 32 1 35 30 32 1 36 31 33 1 37 33 34 2 38 33 35 1 39 35 36 1 40 36 37 1 41 36 38 2 42 37 39 2 43 38 40 1 44 39 40 1 45 40 41 1 46 5 42 1 47 5 43 1 48 6 44 1 49 6 45 1 50 10 46 1 51 10 47 1 52 15 48 1 53 15 49 1 54 15 50 1 55 16 51 1 56 16 52 1 57 16 53 1 58 19 54 1 59 20 55 1 60 21 56 1 61 21 57 1 62 21 58 1 63 23 59 1 64 24 60 1 65 25 61 1 66 26 62 1 67 26 63 1 68 28 64 1 69 28 65 1 70 29 66 1 71 29 67 1 72 29 68 1 73 30 69 1 74 30 70 1 75 31 71 1 76 35 72 1 77 37 73 1 78 38 74 1 79 41 75 1 80 41 76 1 81 41 77 1 @SUBSTRUCTURE 1 noname 1