@MOLECULE 50308792 67 72 1 SMALL USER_CHARGES @ATOM 1 O1 0.7244 -1.8369 -1.4313 O.3 1 noname -0.3786 2 C1 2.0142 -2.1725 -0.8258 C.3 1 noname 0.0599 3 C2 -0.4129 -1.3994 -0.6162 C.3 1 noname 0.0599 4 C3 1.9158 -2.8649 0.5694 C.3 1 noname 0.0282 5 C4 -0.2556 -1.5883 0.9191 C.3 1 noname 0.0282 6 N1 0.5869 -2.7396 1.1289 N.3 1 noname -0.0765 7 C5 -0.0006 -3.7808 1.7393 C.2 1 noname 0.0926 8 N2 -0.8987 -4.5376 1.0550 N.2 1 noname -0.2463 9 C6 0.1690 -4.0799 3.1025 C.2 1 noname 0.0337 10 C7 -1.6675 -5.5246 1.6070 C.2 1 noname 0.0791 11 N3 0.9584 -3.5697 4.0555 N.2 1 noname -0.1445 12 C8 -0.6117 -5.0683 3.6595 C.2 1 noname 0.1486 13 N4 -1.5147 -5.7752 2.9377 N.2 1 noname -0.2306 14 C9 -2.6110 -6.2429 0.8261 C.2 1 noname -0.0151 15 N5 0.6678 -4.2372 5.1284 N.2 1 noname -0.2127 16 N6 -0.2742 -5.1230 4.9363 N.3 1 noname 0.0759 17 C10 -3.4309 -7.2559 1.4395 C.2 1 noname -0.0085 18 C11 -2.7457 -5.9509 -0.5758 C.2 1 noname -0.0193 19 C12 -0.8945 -5.9629 5.8922 C.3 1 noname 0.0060 20 C13 -4.3818 -7.9834 0.6555 C.2 1 noname -0.0303 21 C14 -3.6926 -6.6707 -1.3721 C.2 1 noname -0.0451 22 C15 -0.3412 -7.4216 5.8004 C.3 1 noname -0.0195 23 C16 -0.9182 -5.2206 7.2556 C.3 1 noname -0.0195 24 C17 -4.4886 -7.6731 -0.7354 C.2 1 noname -0.0309 25 C18 -5.2201 -9.0145 1.2603 C.3 1 noname 0.0683 26 C19 -0.1678 -8.0515 7.2137 C.3 1 noname 0.0004 27 C20 0.2992 -5.6829 8.0909 C.3 1 noname 0.0004 28 O2 -4.3962 -10.0321 1.8099 O.3 1 noname -0.3915 29 N7 0.4284 -7.1611 8.2560 N.3 1 noname -0.2988 30 C21 1.8354 -7.5090 8.4473 C.3 1 noname 0.0234 31 C22 1.9385 -8.9000 8.8786 C.2 1 noname -0.0487 32 C23 3.1864 -9.4605 9.1253 C.2 1 noname -0.0531 33 C24 0.7889 -9.6638 9.0426 C.2 1 noname -0.0531 34 C25 3.2845 -10.7848 9.5359 C.2 1 noname -0.0595 35 C26 0.8870 -10.9882 9.4533 C.2 1 noname -0.0595 36 C27 2.1349 -11.5487 9.6999 C.2 1 noname -0.0613 37 H1 2.4542 -2.8984 -1.5096 H 1 noname 0.0580 38 H2 2.4988 -1.2090 -0.6681 H 1 noname 0.0580 39 H3 -0.4720 -0.3255 -0.7932 H 1 noname 0.0580 40 H4 -1.2311 -2.0489 -0.9274 H 1 noname 0.0580 41 H5 2.0586 -3.9350 0.4192 H 1 noname 0.0459 42 H6 2.5633 -2.3199 1.2563 H 1 noname 0.0459 43 H7 0.2967 -0.7366 1.3163 H 1 noname 0.0459 44 H8 -1.2285 -1.8491 1.3357 H 1 noname 0.0459 45 H9 -3.3311 -7.4732 2.5030 H 1 noname 0.0634 46 H10 -2.1274 -5.1807 -1.0369 H 1 noname 0.0630 47 H11 -1.9401 -6.0753 5.6053 H 1 noname 0.0528 48 H12 -3.8046 -6.4609 -2.4358 H 1 noname 0.0622 49 H13 -1.1061 -8.0106 5.2944 H 1 noname 0.0299 50 H14 0.6592 -7.3460 5.3741 H 1 noname 0.0299 51 H15 -0.7737 -4.1610 7.0445 H 1 noname 0.0299 52 H16 -1.8108 -5.5540 7.7849 H 1 noname 0.0299 53 H17 -5.2096 -8.2258 -1.3377 H 1 noname 0.0626 54 H18 -5.7412 -8.5558 2.1006 H 1 noname 0.0614 55 H19 -5.7882 -9.4820 0.4561 H 1 noname 0.0614 56 H20 -1.1731 -8.2642 7.5773 H 1 noname 0.0431 57 H21 0.5532 -8.8609 7.0996 H 1 noname 0.0431 58 H22 1.1851 -5.3859 7.5296 H 1 noname 0.0431 59 H23 0.1399 -5.3018 9.0995 H 1 noname 0.0431 60 H24 -4.4310 -9.9892 2.7683 H 1 noname 0.2105 61 H25 2.3111 -7.4474 7.4685 H 1 noname 0.0481 62 H26 2.2023 -6.8966 9.2711 H 1 noname 0.0481 63 H27 4.0879 -8.8615 8.9967 H 1 noname 0.0626 64 H28 -0.1897 -9.2243 8.8492 H 1 noname 0.0626 65 H29 4.2631 -11.2244 9.7293 H 1 noname 0.0622 66 H30 -0.0145 -11.5871 9.5818 H 1 noname 0.0622 67 H31 2.2118 -12.5872 10.0219 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 2 16 12 16 1 17 12 13 1 18 14 17 2 19 14 18 1 20 15 16 1 21 16 19 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 2 27 20 25 1 28 21 24 1 29 22 26 1 30 23 27 1 31 25 28 1 32 26 29 1 33 27 29 1 34 29 30 1 35 30 31 1 36 31 32 2 37 31 33 1 38 32 34 1 39 33 35 2 40 34 36 2 41 35 36 1 42 2 37 1 43 2 38 1 44 3 39 1 45 3 40 1 46 4 41 1 47 4 42 1 48 5 43 1 49 5 44 1 50 17 45 1 51 18 46 1 52 19 47 1 53 21 48 1 54 22 49 1 55 22 50 1 56 23 51 1 57 23 52 1 58 24 53 1 59 25 54 1 60 25 55 1 61 26 56 1 62 26 57 1 63 27 58 1 64 27 59 1 65 28 60 1 66 30 61 1 67 30 62 1 68 32 63 1 69 33 64 1 70 34 65 1 71 35 66 1 72 36 67 1 @SUBSTRUCTURE 1 noname 1