@MOLECULE 115960 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 1.3714 4.8898 0.0003 O.2 1 noname -0.2822 2 C1 2.0971 3.8715 0.1186 C.2 1 noname 0.0505 3 N1 3.3736 4.2487 0.3626 N.3 1 noname 0.0212 4 C2 1.5437 2.5540 -0.0064 C.2 1 noname -0.0070 5 O2 4.4530 3.5776 0.5525 O.3 1 noname -0.3042 6 C3 3.5540 5.6460 0.4194 C.3 1 noname 0.0214 7 C4 2.3102 1.3215 0.1160 C.2 1 noname -0.0027 8 C5 0.1290 2.4441 -0.2717 C.2 1 noname -0.0068 9 C6 5.0957 3.3523 -0.6935 C.3 1 noname 0.0581 10 C7 1.6841 0.0937 -0.0210 C.2 1 noname -0.0230 11 C8 3.7282 0.9924 0.3745 C.3 1 noname 0.0093 12 C9 -0.4666 1.1607 -0.4039 C.2 1 noname -0.0264 13 C10 0.3086 -0.0429 -0.2796 C.2 1 noname -0.0111 14 C11 -0.2096 -1.3917 -0.3990 C.2 1 noname 0.0475 15 N2 -1.5627 -1.4932 -0.6521 N.2 1 noname -0.2230 16 C12 0.5356 -2.6326 -0.2818 C.2 1 noname 0.0399 17 C13 -2.2365 -2.6525 -0.7966 C.2 1 noname 0.0453 18 C14 1.8273 -2.6868 -0.0423 C.1 1 noname -0.0102 19 C15 -0.1909 -3.8422 -0.4360 C.2 1 noname 0.0368 20 N3 -1.5299 -3.7986 -0.6841 N.2 1 noname -0.2317 21 C16 3.0014 -2.6634 0.1808 C.1 1 noname -0.0269 22 C17 0.3910 -5.2046 -0.3492 C.3 1 noname 0.0467 23 C18 4.2594 -2.5590 0.4266 C.2 1 noname -0.0258 24 C19 0.3271 -5.6952 1.0986 C.3 1 noname -0.0597 25 C20 4.6928 -2.5218 1.7792 C.2 1 noname 0.0129 26 C21 5.1773 -2.4827 -0.6580 C.2 1 noname -0.0243 27 N4 6.0447 -2.4476 1.9775 N.2 1 noname -0.2633 28 C22 6.5710 -2.4045 -0.4231 C.2 1 noname -0.0315 29 C23 6.9561 -2.4092 0.9466 C.2 1 noname 0.0173 30 N5 8.2615 -2.3864 1.2459 N.3 1 noname -0.1209 31 H1 3.5952 5.9650 1.4608 H 1 noname 0.0424 32 H2 4.4858 5.9126 -0.0794 H 1 noname 0.0424 33 H3 2.7205 6.1405 -0.0794 H 1 noname 0.0424 34 H4 -0.4922 3.3341 -0.3726 H 1 noname 0.0631 35 H5 5.1853 2.2800 -0.8674 H 1 noname 0.0551 36 H6 4.5065 3.8020 -1.4928 H 1 noname 0.0551 37 H7 6.0884 3.8020 -0.6768 H 1 noname 0.0551 38 H8 2.2986 -0.8010 0.0788 H 1 noname 0.0632 39 H9 3.9016 0.9521 1.4499 H 1 noname 0.0280 40 H10 3.9630 0.0243 -0.0679 H 1 noname 0.0280 41 H11 4.3654 1.7581 -0.0679 H 1 noname 0.0280 42 H12 -1.5362 1.0984 -0.6041 H 1 noname 0.0629 43 H13 -3.3081 -2.6627 -0.9962 H 1 noname 0.1061 44 H14 -0.2579 -5.8516 -0.9396 H 1 noname 0.0329 45 H15 1.4442 -5.1037 -0.6112 H 1 noname 0.0329 46 H16 0.3265 -6.7851 1.1132 H 1 noname 0.0234 47 H17 1.1938 -5.3250 1.6462 H 1 noname 0.0234 48 H18 -0.5844 -5.3250 1.5678 H 1 noname 0.0234 49 H19 4.0143 -2.5490 2.6318 H 1 noname 0.0853 50 H20 4.8076 -2.4843 -1.6834 H 1 noname 0.0637 51 H21 7.2940 -2.3451 -1.2366 H 1 noname 0.0656 52 H22 8.7690 -3.2523 1.3588 H 1 noname 0.1257 53 H23 8.7384 -1.5032 1.3588 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 7 10 1 10 7 11 1 11 8 12 2 12 10 13 2 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 1 19 16 19 2 20 17 20 2 21 18 21 3 22 19 22 1 23 19 20 1 24 21 23 1 25 22 24 1 26 23 25 2 27 23 26 1 28 25 27 1 29 26 28 2 30 27 29 2 31 28 29 1 32 29 30 1 33 6 31 1 34 6 32 1 35 6 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 9 37 1 40 10 38 1 41 11 39 1 42 11 40 1 43 11 41 1 44 12 42 1 45 17 43 1 46 22 44 1 47 22 45 1 48 24 46 1 49 24 47 1 50 24 48 1 51 25 49 1 52 26 50 1 53 28 51 1 54 30 52 1 55 30 53 1 @SUBSTRUCTURE 1 noname 1