@MOLECULE 115953 74 78 1 SMALL USER_CHARGES @ATOM 1 O1 7.2424 4.0897 2.3531 O.2 1 noname -0.2948 2 C1 7.0097 3.3853 1.3470 C.2 1 noname 0.0154 3 N1 7.2092 1.9182 1.3785 N.3 1 noname -0.0677 4 C2 6.5265 3.9899 0.0876 C.2 1 noname -0.0086 5 C3 8.4981 1.4895 0.7540 C.3 1 noname 0.0066 6 C4 7.0847 1.4247 2.7714 C.3 1 noname 0.0066 7 C5 6.3155 5.4028 0.1052 C.2 1 noname -0.0069 8 C6 6.3331 3.1894 -1.0849 C.2 1 noname -0.0110 9 C7 8.5333 -0.0547 0.5888 C.3 1 noname -0.0341 10 C8 6.8219 -0.1032 2.6828 C.3 1 noname -0.0341 11 C9 5.9551 6.0080 -1.1376 C.2 1 noname -0.0240 12 C10 6.4606 6.1866 1.3284 C.3 1 noname 0.0087 13 C11 5.9799 3.8247 -2.2951 C.2 1 noname -0.0274 14 C12 7.7464 -0.8707 1.6731 C.3 1 noname -0.0248 15 C13 5.8011 5.2441 -2.3616 C.2 1 noname -0.0147 16 C14 8.8198 -1.6119 2.5348 C.3 1 noname -0.0346 17 C15 6.7751 -1.7424 0.8069 C.3 1 noname -0.0346 18 C16 5.4577 5.8175 -3.6617 C.2 1 noname 0.0474 19 C17 9.2062 -2.9998 1.9558 C.3 1 noname -0.0016 20 C18 6.7010 -3.2296 1.2439 C.3 1 noname -0.0016 21 N2 5.4387 4.9754 -4.7690 N.2 1 noname -0.2232 22 C19 5.1126 7.1892 -3.9094 C.2 1 noname 0.0397 23 N3 8.0318 -3.8409 1.5588 N.3 1 noname -0.3062 24 C20 5.1018 5.3695 -6.0304 C.2 1 noname 0.0453 25 C21 5.0860 8.1129 -3.0066 C.1 1 noname -0.0102 26 C22 4.7612 7.5885 -5.2157 C.2 1 noname 0.0368 27 C23 7.8550 -4.9201 2.5291 C.3 1 noname -0.0133 28 N4 4.7647 6.6724 -6.2247 N.2 1 noname -0.2318 29 C24 5.0971 8.8737 -2.0862 C.1 1 noname -0.0269 30 C25 4.3956 8.9760 -5.4856 C.3 1 noname 0.0467 31 C26 5.1127 9.6940 -1.0652 C.2 1 noname -0.0258 32 C27 5.3614 9.5669 -6.5147 C.3 1 noname -0.0597 33 C28 4.3618 9.3936 0.1102 C.2 1 noname 0.0129 34 C29 5.8547 10.9056 -1.1705 C.2 1 noname -0.0243 35 N5 4.4078 10.3448 1.1045 N.2 1 noname -0.2633 36 C30 5.8782 11.8613 -0.1267 C.2 1 noname -0.0315 37 C31 5.1132 11.5286 1.0330 C.2 1 noname 0.0173 38 N6 5.0801 12.3795 2.0677 N.3 1 noname -0.1209 39 H1 8.5033 1.9217 -0.2466 H 1 noname 0.0436 40 H2 9.2784 1.7560 1.4670 H 1 noname 0.0436 41 H3 8.0560 1.5744 3.2429 H 1 noname 0.0436 42 H4 6.1966 1.8973 3.1910 H 1 noname 0.0436 43 H5 6.4537 2.1064 -1.0566 H 1 noname 0.0631 44 H6 8.0254 -0.2538 -0.3549 H 1 noname 0.0285 45 H7 9.5798 -0.3327 0.7137 H 1 noname 0.0285 46 H8 7.0665 -0.4973 3.6692 H 1 noname 0.0285 47 H9 5.8089 -0.2012 2.2926 H 1 noname 0.0285 48 H10 5.7926 7.0857 -1.1523 H 1 noname 0.0632 49 H11 6.5617 5.5146 2.1806 H 1 noname 0.0280 50 H12 7.3480 6.8151 1.2540 H 1 noname 0.0280 51 H13 5.5805 6.8151 1.4637 H 1 noname 0.0280 52 H14 5.8439 3.2133 -3.1871 H 1 noname 0.0629 53 H15 9.7232 -1.0043 2.4829 H 1 noname 0.0285 54 H16 8.3511 -1.8103 3.4987 H 1 noname 0.0285 55 H17 5.7774 -1.3370 0.9752 H 1 noname 0.0285 56 H18 7.1968 -1.7525 -0.1982 H 1 noname 0.0285 57 H19 9.7459 -2.8088 1.0282 H 1 noname 0.0430 58 H20 9.6891 -3.5489 2.7641 H 1 noname 0.0430 59 H21 6.1503 -3.2482 2.1843 H 1 noname 0.0430 60 H22 6.3293 -3.7862 0.3835 H 1 noname 0.0430 61 H23 5.1020 4.6628 -6.8603 H 1 noname 0.1061 62 H24 7.9213 -4.5152 3.5389 H 1 noname 0.0394 63 H25 6.8776 -5.3809 2.3859 H 1 noname 0.0394 64 H26 8.6342 -5.6687 2.3859 H 1 noname 0.0394 65 H27 3.4070 8.9419 -5.9434 H 1 noname 0.0329 66 H28 4.5441 9.5128 -4.5486 H 1 noname 0.0329 67 H29 6.1803 10.0681 -5.9986 H 1 noname 0.0234 68 H30 5.7604 8.7677 -7.1393 H 1 noname 0.0234 69 H31 4.8314 10.2860 -7.1393 H 1 noname 0.0234 70 H32 3.7806 8.4809 0.2423 H 1 noname 0.0853 71 H33 6.4226 11.1078 -2.0787 H 1 noname 0.0637 72 H34 6.4456 12.7882 -0.2100 H 1 noname 0.0656 73 H35 5.9419 12.7002 2.4855 H 1 noname 0.1257 74 H36 4.1934 12.7002 2.4296 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 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 2 16 13 15 1 17 14 16 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 23 1 26 21 24 1 27 22 25 1 28 22 26 2 29 23 27 1 30 24 28 2 31 25 29 3 32 26 30 1 33 26 28 1 34 29 31 1 35 30 32 1 36 31 33 2 37 31 34 1 38 33 35 1 39 34 36 2 40 35 37 2 41 36 37 1 42 37 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 8 43 1 48 9 44 1 49 9 45 1 50 10 46 1 51 10 47 1 52 11 48 1 53 12 49 1 54 12 50 1 55 12 51 1 56 13 52 1 57 16 53 1 58 16 54 1 59 17 55 1 60 17 56 1 61 19 57 1 62 19 58 1 63 20 59 1 64 20 60 1 65 24 61 1 66 27 62 1 67 27 63 1 68 27 64 1 69 30 65 1 70 30 66 1 71 32 67 1 72 32 68 1 73 32 69 1 74 33 70 1 75 34 71 1 76 36 72 1 77 38 73 1 78 38 74 1 @SUBSTRUCTURE 1 noname 1