@MOLECULE 91810593 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 0.8590 -12.2335 2.2397 O.3 1 noname -0.3910 2 O2 -0.4498 -3.7283 -0.2412 O.3 1 noname -0.2753 3 O3 1.2045 3.6829 -0.5829 O.2 1 noname -0.2803 4 N1 1.2513 -9.8610 3.3000 N.3 1 noname 0.0553 5 N2 2.4136 -10.4102 3.5511 N.2 1 noname -0.1834 6 N3 2.8095 -8.4546 2.8511 N.2 1 noname -0.1301 7 N4 3.3388 -9.5423 3.3017 N.2 1 noname -0.0895 8 N5 1.2175 1.4742 -1.1182 N.3 1 noname -0.1412 9 C1 -0.0339 -10.4174 3.6073 C.3 1 noname 0.0163 10 C2 -0.3540 -11.6218 2.6530 C.3 1 noname 0.0747 11 C3 0.0272 -10.5975 5.1769 C.3 1 noname -0.0298 12 C4 -1.2034 -12.6461 3.4558 C.3 1 noname -0.0251 13 C5 0.4322 -12.0710 5.4809 C.3 1 noname -0.0513 14 C6 -0.5007 -13.1236 4.7788 C.3 1 noname -0.0507 15 C7 1.4786 -8.6501 2.7889 C.2 1 noname 0.0464 16 C8 0.4399 -7.7827 2.2045 C.3 1 noname 0.0713 17 C9 0.9448 -6.4089 1.8436 C.3 1 noname -0.0441 18 C10 -0.0628 -5.8222 0.8789 C.3 1 noname -0.0286 19 C11 0.4298 -4.4054 0.6657 C.3 1 noname 0.0534 20 C12 -0.0465 -2.4390 -0.4467 C.2 1 noname 0.0019 21 C13 -0.1228 -0.0917 0.1613 C.2 1 noname -0.0101 22 C14 -0.5671 -1.4126 0.3973 C.2 1 noname -0.0136 23 C15 0.8062 0.1822 -0.9182 C.2 1 noname -0.0246 24 C16 0.8483 -2.1538 -1.5281 C.2 1 noname -0.0243 25 C17 1.2971 -0.8357 -1.7774 C.2 1 noname -0.0237 26 C18 -0.5708 0.9814 0.9687 C.2 1 noname -0.0060 27 C19 -0.1160 2.3023 0.7193 C.2 1 noname 0.0455 28 C20 0.7918 2.5269 -0.3462 C.2 1 noname 0.0899 29 H1 -0.8710 -9.7464 3.3989 H 1 noname 0.0555 30 H2 -0.8696 -11.2831 1.7543 H 1 noname 0.0620 31 H3 -0.9548 -10.3950 5.6044 H 1 noname 0.0287 32 H4 0.7154 -9.8875 5.6357 H 1 noname 0.0287 33 H5 -2.1710 -12.2060 3.6968 H 1 noname 0.0293 34 H6 -1.4252 -13.5136 2.8343 H 1 noname 0.0293 35 H7 0.4200 -12.2363 6.5582 H 1 noname 0.0267 36 H8 1.4320 -12.2089 5.0692 H 1 noname 0.0267 37 H9 -1.2545 -13.4698 5.4859 H 1 noname 0.0267 38 H10 0.1403 -13.9738 4.5461 H 1 noname 0.0267 39 H11 0.6592 -12.9855 1.6438 H 1 noname 0.2105 40 H12 -0.3926 -7.6922 2.9022 H 1 noname 0.0347 41 H13 -0.0221 -8.2765 1.3497 H 1 noname 0.0347 42 H14 0.9910 -5.7915 2.7408 H 1 noname 0.0272 43 H15 1.9171 -6.4417 1.3520 H 1 noname 0.0272 44 H16 -1.0455 -5.7982 1.3499 H 1 noname 0.0290 45 H17 -0.1362 -6.3798 -0.0549 H 1 noname 0.0290 46 H18 0.4440 -3.8783 1.6197 H 1 noname 0.0571 47 H19 1.4308 -4.3959 0.2344 H 1 noname 0.0571 48 H20 -1.2328 -1.6238 1.1407 H 1 noname 0.0657 49 H21 1.1673 -2.9140 -2.1287 H 1 noname 0.0650 50 H22 1.9430 -0.6264 -2.5386 H 1 noname 0.0640 51 H23 -1.2230 0.8045 1.7328 H 1 noname 0.0631 52 H24 1.8397 1.6536 -1.8403 H 1 noname 0.1374 53 H25 -0.4373 3.0784 1.2980 H 1 noname 0.0675 @BOND 1 10 1 1 2 1 39 1 3 2 19 1 4 2 20 1 5 3 28 2 6 4 5 1 7 9 4 1 8 4 15 1 9 5 7 2 10 6 7 1 11 6 15 2 12 8 23 1 13 8 28 1 14 8 52 1 15 9 10 1 16 9 11 1 17 9 29 1 18 10 12 1 19 10 30 1 20 11 13 1 21 11 31 1 22 11 32 1 23 12 14 1 24 12 33 1 25 12 34 1 26 13 14 1 27 13 35 1 28 13 36 1 29 14 37 1 30 14 38 1 31 15 16 1 32 16 17 1 33 16 40 1 34 16 41 1 35 17 18 1 36 17 42 1 37 17 43 1 38 18 19 1 39 18 44 1 40 18 45 1 41 19 46 1 42 19 47 1 43 20 22 2 44 20 24 1 45 21 22 1 46 21 23 2 47 21 26 1 48 22 48 1 49 23 25 1 50 24 25 2 51 24 49 1 52 25 50 1 53 26 27 2 54 26 51 1 55 27 28 1 56 27 53 1 @SUBSTRUCTURE 1 noname 1