@MOLECULE 35607 68 74 1 SMALL USER_CHARGES @ATOM 1 O1 3.0861 1.3046 -1.6797 O.2 1 noname -0.2541 2 C1 1.9228 0.8887 -1.4897 C.2 1 noname 0.1219 3 N1 1.4169 0.5546 -0.2856 N.3 1 noname -0.1179 4 N2 1.0024 0.7132 -2.4639 N.3 1 noname -0.1169 5 C2 0.1601 0.1585 -0.5030 C.2 1 noname 0.0161 6 C3 -0.1108 0.2601 -1.8787 C.2 1 noname 0.0205 7 C4 -0.8188 -0.3114 0.4031 C.2 1 noname 0.0127 8 C5 -1.3509 -0.0756 -2.4768 C.2 1 noname -0.0153 9 C6 -2.0838 -0.6772 -0.1576 C.2 1 noname -0.0116 10 C7 -2.3301 -0.5483 -1.5720 C.2 1 noname -0.0124 11 C8 -3.1206 -1.1724 0.6965 C.2 1 noname 0.0747 12 N3 -4.3295 -1.4959 0.1452 N.2 1 noname -0.2578 13 N4 -2.9884 -1.3185 2.0496 N.2 1 noname -0.2422 14 C9 -5.4073 -1.9200 0.8514 C.2 1 noname 0.0577 15 C10 -4.0237 -1.7393 2.8071 C.2 1 noname 0.1132 16 N5 -6.5653 -2.1045 0.1867 N.3 1 noname -0.0868 17 C11 -5.2464 -2.0414 2.2451 C.2 1 noname -0.0161 18 N6 -4.1712 -1.9199 4.1247 N.3 1 noname 0.0477 19 C12 -6.9562 -3.4379 -0.2239 C.3 1 noname 0.0281 20 C13 -7.2609 -0.9075 -0.2261 C.3 1 noname 0.0281 21 C14 -6.1284 -2.3778 3.2583 C.2 1 noname 0.0336 22 N7 -5.4005 -2.2687 4.3677 N.2 1 noname -0.2883 23 C15 -3.1045 -1.8240 5.0675 C.3 1 noname -0.0043 24 C16 -7.5150 -3.4323 -1.6804 C.3 1 noname 0.0599 25 C17 -7.3695 -0.9123 -1.7811 C.3 1 noname 0.0599 26 C18 -2.8096 -0.3293 5.4477 C.3 1 noname -0.0195 27 C19 -3.2882 -2.8249 6.2603 C.3 1 noname -0.0195 28 O2 -7.1488 -2.2198 -2.4137 O.3 1 noname -0.3786 29 C20 -2.5478 -0.0570 6.9664 C.3 1 noname 0.0004 30 C21 -4.0082 -2.1677 7.4660 C.3 1 noname 0.0004 31 N8 -3.4154 -0.8570 7.9006 N.3 1 noname -0.2988 32 C22 -2.7238 -1.0341 9.1764 C.3 1 noname 0.0234 33 C23 -2.4491 0.2728 9.7666 C.2 1 noname -0.0487 34 C24 -1.7944 0.3593 10.9897 C.2 1 noname -0.0531 35 C25 -2.8423 1.4305 9.1053 C.2 1 noname -0.0531 36 C26 -1.5329 1.6034 11.5516 C.2 1 noname -0.0595 37 C27 -2.5807 2.6747 9.6672 C.2 1 noname -0.0595 38 C28 -1.9261 2.7611 10.8903 C.2 1 noname -0.0613 39 H1 1.8883 0.5935 0.6068 H 1 noname 0.1385 40 H2 1.1244 0.8889 -3.4509 H 1 noname 0.1385 41 H3 -0.6106 -0.3871 1.4703 H 1 noname 0.0647 42 H4 -1.5367 0.0220 -3.5464 H 1 noname 0.0640 43 H5 -3.3044 -0.8217 -1.9771 H 1 noname 0.0630 44 H6 -6.0330 -4.0174 -0.2243 H 1 noname 0.0459 45 H7 -7.7723 -3.7133 0.4441 H 1 noname 0.0459 46 H8 -8.2660 -0.9932 0.1868 H 1 noname 0.0459 47 H9 -6.6195 -0.0770 0.0690 H 1 noname 0.0459 48 H10 -7.1772 -2.6680 3.1955 H 1 noname 0.0865 49 H11 -2.2452 -2.1821 4.5005 H 1 noname 0.0528 50 H12 -7.0265 -4.2447 -2.2184 H 1 noname 0.0580 51 H13 -8.6023 -3.4011 -1.6105 H 1 noname 0.0580 52 H14 -8.4025 -0.6639 -2.0245 H 1 noname 0.0580 53 H15 -6.5566 -0.2895 -2.1546 H 1 noname 0.0580 54 H16 -1.8760 -0.0789 4.9439 H 1 noname 0.0299 55 H17 -3.7215 0.2179 5.2089 H 1 noname 0.0299 56 H18 -3.9544 -3.6105 5.9038 H 1 noname 0.0299 57 H19 -2.2865 -3.0764 6.6087 H 1 noname 0.0299 58 H20 -1.5310 -0.3932 7.1697 H 1 noname 0.0431 59 H21 -2.8244 0.9819 7.1462 H 1 noname 0.0431 60 H22 -5.0155 -1.9258 7.1270 H 1 noname 0.0431 61 H23 -3.8645 -2.8394 8.3123 H 1 noname 0.0431 62 H24 -3.4202 -1.5405 9.8447 H 1 noname 0.0481 63 H25 -1.7580 -1.4864 8.9512 H 1 noname 0.0481 64 H26 -1.4861 -0.5486 11.5083 H 1 noname 0.0626 65 H27 -3.3556 1.3626 8.1462 H 1 noname 0.0626 66 H28 -1.0196 1.6713 12.5107 H 1 noname 0.0622 67 H29 -2.8891 3.5825 9.1487 H 1 noname 0.0622 68 H30 -1.7210 3.7368 11.3309 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 5 6 2 8 6 8 1 9 7 9 2 10 8 10 2 11 9 11 1 12 9 10 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 1 18 14 17 2 19 15 18 1 20 15 17 1 21 16 19 1 22 16 20 1 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 1 28 21 22 2 29 23 26 1 30 23 27 1 31 24 28 1 32 25 28 1 33 26 29 1 34 27 30 1 35 29 31 1 36 30 31 1 37 31 32 1 38 32 33 1 39 33 34 2 40 33 35 1 41 34 36 1 42 35 37 2 43 36 38 2 44 37 38 1 45 3 39 1 46 4 40 1 47 7 41 1 48 8 42 1 49 10 43 1 50 19 44 1 51 19 45 1 52 20 46 1 53 20 47 1 54 21 48 1 55 23 49 1 56 24 50 1 57 24 51 1 58 25 52 1 59 25 53 1 60 26 54 1 61 26 55 1 62 27 56 1 63 27 57 1 64 29 58 1 65 29 59 1 66 30 60 1 67 30 61 1 68 32 62 1 69 32 63 1 70 34 64 1 71 35 65 1 72 36 66 1 73 37 67 1 74 38 68 1 @SUBSTRUCTURE 1 noname 1