@MOLECULE 50306631 69 74 1 SMALL USER_CHARGES @ATOM 1 O1 0.1695 -3.2328 -2.5649 O.2 1 noname -0.2749 2 C1 1.1438 -2.9130 -1.8501 C.2 1 noname 0.0375 3 N1 1.4141 -3.6072 -0.7363 N.3 1 noname -0.1344 4 N2 1.9180 -1.8760 -2.1977 N.3 1 noname -0.0607 5 C2 2.4586 -3.2644 0.0300 C.2 1 noname -0.0033 6 C3 1.3675 -0.7949 -2.9162 C.3 1 noname -0.0076 7 C4 2.3865 -3.5147 1.4377 C.2 1 noname -0.0222 8 C5 3.6002 -2.6625 -0.5958 C.2 1 noname -0.0222 9 C6 3.4984 -3.1484 2.2504 C.2 1 noname -0.0118 10 C7 4.7084 -2.2999 0.2293 C.2 1 noname -0.0118 11 C8 4.6704 -2.5377 1.6572 C.2 1 noname -0.0184 12 C9 5.7737 -2.1741 2.4931 C.2 1 noname 0.0746 13 N3 5.7316 -2.3071 3.8564 N.2 1 noname -0.2583 14 N4 6.9074 -1.6627 1.9578 N.2 1 noname -0.2427 15 C10 6.7425 -1.9386 4.7203 C.2 1 noname 0.0577 16 C11 7.9532 -1.3228 2.7399 C.2 1 noname 0.1132 17 N5 6.5345 -1.9980 6.0864 N.3 1 noname -0.0864 18 C12 7.9131 -1.4404 4.1079 C.2 1 noname -0.0166 19 N6 9.1235 -0.7794 2.4122 N.3 1 noname 0.0477 20 C13 5.1809 -1.6760 6.5634 C.3 1 noname 0.0310 21 C14 7.6515 -2.2949 6.9942 C.3 1 noname 0.0310 22 C15 9.1319 -0.9492 4.5688 C.2 1 noname 0.0335 23 N7 9.8280 -0.5697 3.4909 N.2 1 noname -0.2884 24 C16 9.4247 -0.3728 1.0793 C.3 1 noname -0.0056 25 C17 5.1764 -1.2331 8.0643 C.3 1 noname 0.0713 26 C18 7.4139 -1.6971 8.4239 C.3 1 noname 0.0713 27 C19 10.9118 -0.6660 0.6514 C.3 1 noname -0.0300 28 C20 8.8761 1.0993 0.9558 C.3 1 noname -0.0300 29 O2 6.4525 -0.6115 8.3540 O.3 1 noname -0.3721 30 C21 5.1756 -2.4474 9.0114 C.3 1 noname -0.0229 31 C22 6.6694 -2.7140 9.3012 C.3 1 noname -0.0229 32 C23 11.6002 0.4836 -0.1357 C.3 1 noname -0.0249 33 C24 9.9714 2.1713 1.1991 C.3 1 noname -0.0249 34 C25 11.2722 1.9314 0.3669 C.3 1 noname 0.0574 35 O3 12.3888 2.4515 1.0733 O.3 1 noname -0.3813 36 C26 13.5164 2.4937 0.2113 C.3 1 noname 0.0359 37 H1 0.8306 -4.3888 -0.4742 H 1 noname 0.1384 38 H2 2.8901 -1.9084 -1.9256 H 1 noname 0.1320 39 H3 0.9880 -0.0497 -2.2171 H 1 noname 0.0397 40 H4 2.1375 -0.3458 -3.5435 H 1 noname 0.0397 41 H5 0.5514 -1.1534 -3.5435 H 1 noname 0.0397 42 H6 1.5036 -3.9747 1.8815 H 1 noname 0.0639 43 H7 3.6250 -2.4852 -1.6710 H 1 noname 0.0639 44 H8 3.4524 -3.3349 3.3234 H 1 noname 0.0630 45 H9 5.5837 -1.8414 -0.2309 H 1 noname 0.0630 46 H10 4.8682 -0.8167 5.9702 H 1 noname 0.0462 47 H11 4.6274 -2.6128 6.4995 H 1 noname 0.0462 48 H12 7.6577 -3.3806 7.0909 H 1 noname 0.0462 49 H13 8.5111 -1.7811 6.5639 H 1 noname 0.0462 50 H14 9.4816 -0.8746 5.5985 H 1 noname 0.0865 51 H15 8.8777 -1.0355 0.4086 H 1 noname 0.0527 52 H16 4.3398 -0.5560 8.2369 H 1 noname 0.0616 53 H17 8.3665 -1.3540 8.8276 H 1 noname 0.0616 54 H18 11.4765 -0.7600 1.5790 H 1 noname 0.0287 55 H19 10.8629 -1.5038 -0.0441 H 1 noname 0.0287 56 H20 8.5640 1.2245 -0.0811 H 1 noname 0.0287 57 H21 8.1531 1.2261 1.7616 H 1 noname 0.0287 58 H22 4.7034 -2.1411 9.9448 H 1 noname 0.0294 59 H23 4.7849 -3.3011 8.4575 H 1 noname 0.0294 60 H24 6.9105 -3.7110 8.9325 H 1 noname 0.0294 61 H25 6.8605 -2.4573 10.3432 H 1 noname 0.0294 62 H26 12.6686 0.3485 0.0323 H 1 noname 0.0293 63 H27 11.1955 0.4238 -1.1460 H 1 noname 0.0293 64 H28 9.5522 3.1108 0.8390 H 1 noname 0.0293 65 H29 10.2597 2.0687 2.2453 H 1 noname 0.0293 66 H30 11.1470 2.5301 -0.5353 H 1 noname 0.0602 67 H31 14.4284 2.5279 0.8074 H 1 noname 0.0529 68 H32 13.5266 1.6035 -0.4176 H 1 noname 0.0529 69 H33 13.4599 3.3822 -0.4176 H 1 noname 0.0529 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 24 19 1 26 20 25 1 27 21 26 1 28 22 23 2 29 24 27 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 26 29 1 35 27 32 1 36 28 33 1 37 30 31 1 38 34 32 1 39 33 34 1 40 34 35 1 41 35 36 1 42 3 37 1 43 4 38 1 44 6 39 1 45 6 40 1 46 6 41 1 47 7 42 1 48 8 43 1 49 9 44 1 50 10 45 1 51 20 46 1 52 20 47 1 53 21 48 1 54 21 49 1 55 22 50 1 56 24 51 1 57 25 52 1 58 26 53 1 59 27 54 1 60 27 55 1 61 28 56 1 62 28 57 1 63 30 58 1 64 30 59 1 65 31 60 1 66 31 61 1 67 32 62 1 68 32 63 1 69 33 64 1 70 33 65 1 71 34 66 1 72 36 67 1 73 36 68 1 74 36 69 1 @SUBSTRUCTURE 1 noname 1