@MOLECULE 222586 72 75 1 SMALL USER_CHARGES @ATOM 1 O1 2.2740 0.7503 4.5190 O.2 1 noname -0.2544 2 C1 2.9292 1.7184 4.0761 C.2 1 noname 0.1201 3 N1 3.8024 2.3550 4.8684 N.3 1 noname -0.1250 4 N2 2.7584 2.1194 2.8090 N.3 1 noname -0.1236 5 C2 3.9732 1.9539 6.1355 C.2 1 noname -0.0140 6 C3 1.8852 1.4828 2.0166 C.2 1 noname -0.0045 7 C4 4.8790 2.6143 6.9575 C.2 1 noname -0.0102 8 C5 3.2446 0.8775 6.6280 C.2 1 noname -0.0356 9 C6 2.1425 1.4396 0.6089 C.2 1 noname -0.0220 10 C7 0.7337 0.8743 2.6145 C.2 1 noname -0.0220 11 C8 5.0562 2.1983 8.2719 C.2 1 noname -0.0145 12 C9 3.4218 0.4614 7.9424 C.2 1 noname -0.0465 13 C10 1.2171 0.7581 -0.2309 C.2 1 noname -0.0130 14 C11 -0.1823 0.1965 1.7630 C.2 1 noname -0.0130 15 N3 5.9294 2.8349 9.0642 N.3 1 noname -0.1393 16 C12 4.3276 1.1218 8.7643 C.2 1 noname -0.0359 17 C13 0.0559 0.1295 0.3326 C.2 1 noname -0.0182 18 C14 6.1766 4.1386 8.8774 C.2 1 noname 0.1271 19 C15 -0.8302 -0.5495 -0.5479 C.2 1 noname 0.0661 20 O2 6.9911 4.7325 9.6165 O.2 1 noname -0.2773 21 C16 5.4945 4.8654 7.8105 C.3 1 noname 0.0098 22 N4 -1.9050 -1.1847 -0.0054 N.2 1 noname -0.2063 23 N5 -0.7271 -0.6242 -1.9179 N.2 1 noname -0.2021 24 C17 -2.8398 -1.8235 -0.7587 C.2 1 noname 0.0833 25 C18 -1.6105 -1.2717 -2.7415 C.2 1 noname 0.0903 26 N6 -3.9102 -2.2474 -0.0622 N.3 1 noname -0.0791 27 C19 -2.7389 -1.9096 -2.1803 C.2 1 noname 0.0826 28 C20 -1.3984 -1.3004 -4.1149 C.2 1 noname 0.1305 29 C21 -3.9909 -3.5972 0.4583 C.3 1 noname 0.0282 30 C22 -4.8100 -1.2091 0.3834 C.3 1 noname 0.0282 31 O3 -3.6554 -2.5539 -2.9335 O.3 1 noname -0.2492 32 O4 -0.2339 -1.2684 -4.5682 O.2 1 noname -0.2433 33 O5 -2.4500 -1.3628 -4.9592 O.3 1 noname -0.1973 34 C23 -4.5963 -3.6749 1.9228 C.3 1 noname 0.0599 35 C24 -4.7526 -1.1133 1.9371 C.3 1 noname 0.0599 36 C25 -3.2764 -3.9146 -3.0792 C.3 1 noname 0.0508 37 C26 -2.2332 -1.3921 -6.3622 C.3 1 noname 0.0540 38 O6 -4.6790 -2.3970 2.6569 O.3 1 noname -0.3786 39 C27 -4.3151 -4.6448 -3.9328 C.3 1 noname -0.0410 40 C28 -3.5800 -1.4625 -7.0849 C.3 1 noname -0.0409 41 H1 4.3318 3.1372 4.5106 H 1 noname 0.1385 42 H2 3.2878 2.9016 2.4511 H 1 noname 0.1385 43 H3 5.4504 3.4584 6.5713 H 1 noname 0.0656 44 H4 2.5344 0.3596 5.9835 H 1 noname 0.0639 45 H5 3.0260 1.9164 0.1846 H 1 noname 0.0639 46 H6 0.5592 0.9256 3.6892 H 1 noname 0.0639 47 H7 2.8505 -0.3827 8.3286 H 1 noname 0.0623 48 H8 1.3977 0.7177 -1.3051 H 1 noname 0.0630 49 H9 -1.0631 -0.2695 2.2048 H 1 noname 0.0630 50 H10 6.4012 2.3321 9.8022 H 1 noname 0.1370 51 H11 4.4665 0.7956 9.7950 H 1 noname 0.0639 52 H12 5.0492 4.1550 7.1140 H 1 noname 0.0324 53 H13 4.7127 5.4919 8.2399 H 1 noname 0.0324 54 H14 6.2124 5.4919 7.2812 H 1 noname 0.0324 55 H15 -4.6865 -4.1008 -0.2131 H 1 noname 0.0459 56 H16 -2.9527 -3.9245 0.5130 H 1 noname 0.0459 57 H17 -4.4117 -0.2816 -0.0282 H 1 noname 0.0459 58 H18 -5.8073 -1.5465 0.1013 H 1 noname 0.0459 59 H19 -5.6362 -3.9843 1.8179 H 1 noname 0.0580 60 H20 -3.9067 -4.2741 2.5174 H 1 noname 0.0580 61 H21 -3.8155 -0.6135 2.1822 H 1 noname 0.0580 62 H22 -5.7008 -0.6803 2.2559 H 1 noname 0.0580 63 H23 -2.3371 -3.8972 -3.6319 H 1 noname 0.0569 64 H24 -3.3096 -4.3349 -2.0740 H 1 noname 0.0569 65 H25 -1.7694 -0.4361 -6.6048 H 1 noname 0.0570 66 H26 -1.6979 -2.3220 -6.5544 H 1 noname 0.0570 67 H27 -5.0309 -5.1479 -3.2827 H 1 noname 0.0254 68 H28 -4.8391 -3.9252 -4.5619 H 1 noname 0.0254 69 H29 -3.8155 -5.3814 -4.5619 H 1 noname 0.0254 70 H30 -4.3845 -1.5045 -6.3508 H 1 noname 0.0254 71 H31 -3.7038 -0.5778 -7.7094 H 1 noname 0.0254 72 H32 -3.6110 -2.3553 -7.7094 H 1 noname 0.0254 @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 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 1 15 11 16 2 16 12 16 1 17 13 17 2 18 14 17 1 19 15 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 2 24 19 23 1 25 22 24 1 26 23 25 2 27 24 26 1 28 24 27 2 29 25 28 1 30 25 27 1 31 26 29 1 32 26 30 1 33 27 31 1 34 28 32 2 35 28 33 1 36 29 34 1 37 30 35 1 38 31 36 1 39 33 37 1 40 34 38 1 41 35 38 1 42 36 39 1 43 37 40 1 44 3 41 1 45 4 42 1 46 7 43 1 47 8 44 1 48 9 45 1 49 10 46 1 50 12 47 1 51 13 48 1 52 14 49 1 53 15 50 1 54 16 51 1 55 21 52 1 56 21 53 1 57 21 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 30 58 1 62 34 59 1 63 34 60 1 64 35 61 1 65 35 62 1 66 36 63 1 67 36 64 1 68 37 65 1 69 37 66 1 70 39 67 1 71 39 68 1 72 39 69 1 73 40 70 1 74 40 71 1 75 40 72 1 @SUBSTRUCTURE 1 noname 1