@MOLECULE 76960407 50 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3964 0.2800 1.9529 O.2 1 noname -0.2940 2 N1 -0.7378 -4.5697 0.9016 N.3 1 noname -0.3090 3 C1 -0.7955 -1.1929 0.0766 C.3 1 noname 0.0824 4 C2 0.2888 -2.3165 0.5232 C.3 1 noname -0.0106 5 C3 -0.1075 -3.4085 1.5442 C.3 1 noname 0.0018 6 C4 -1.9909 -1.8379 -0.6417 C.2 1 noname -0.0470 7 C5 -0.1363 -0.2427 -0.9394 C.2 1 noname -0.0470 8 C6 -1.2496 -0.3633 1.3001 C.2 1 noname 0.1434 9 C7 1.6310 -1.8132 1.0872 C.3 1 noname -0.0597 10 C8 -2.6254 -0.0481 1.7623 C.3 1 noname 0.0045 11 C9 -2.3673 -1.6112 -2.0121 C.2 1 noname -0.0521 12 C10 0.8493 -0.6655 -1.8899 C.2 1 noname -0.0521 13 C11 -2.8463 -2.7165 0.0897 C.2 1 noname -0.0521 14 C12 -0.5945 1.0968 -1.0811 C.2 1 noname -0.0521 15 C13 -1.0862 -5.5602 1.9189 C.3 1 noname -0.0136 16 C14 0.1943 -5.1621 -0.0564 C.3 1 noname -0.0136 17 C15 -2.7630 -0.4141 3.2414 C.3 1 noname -0.0584 18 C16 -3.4531 -2.2606 -2.6070 C.2 1 noname -0.0592 19 C17 1.4164 0.2152 -2.8283 C.2 1 noname -0.0592 20 C18 -3.8720 -3.4590 -0.5355 C.2 1 noname -0.0592 21 C19 -0.0443 1.9847 -2.0167 C.2 1 noname -0.0592 22 C20 -4.2056 -3.2020 -1.8762 C.2 1 noname -0.0613 23 C21 0.9679 1.5453 -2.8889 C.2 1 noname -0.0613 24 H1 0.5854 -2.8923 -0.3568 H 1 noname 0.0330 25 H2 -0.7903 -2.9862 2.2813 H 1 noname 0.0433 26 H3 0.7976 -3.7712 2.0313 H 1 noname 0.0433 27 H4 2.2594 -2.6658 1.3449 H 1 noname 0.0234 28 H5 1.4484 -1.2138 1.9791 H 1 noname 0.0234 29 H6 2.1349 -1.2040 0.3369 H 1 noname 0.0234 30 H7 -3.3452 -0.6210 1.1777 H 1 noname 0.0344 31 H8 -2.8173 1.0170 1.6322 H 1 noname 0.0344 32 H9 1.1871 -1.6266 -1.9546 H 1 noname 0.0625 33 H10 -1.8482 -0.9752 -2.6292 H 1 noname 0.0625 34 H11 -1.3616 1.4620 -0.5104 H 1 noname 0.0625 35 H12 -2.7390 -2.8380 1.0961 H 1 noname 0.0625 36 H13 -0.2733 -6.0236 -0.5331 H 1 noname 0.0394 37 H14 0.4541 -4.4237 -0.8149 H 1 noname 0.0394 38 H15 1.0972 -5.4808 0.4647 H 1 noname 0.0394 39 H16 -1.5538 -6.4217 1.4422 H 1 noname 0.0394 40 H17 -1.7811 -5.1185 2.6331 H 1 noname 0.0394 41 H18 -0.1833 -5.8789 2.4399 H 1 noname 0.0394 42 H19 -3.7727 -0.1828 3.5806 H 1 noname 0.0235 43 H20 -2.5711 -1.4792 3.3715 H 1 noname 0.0235 44 H21 -2.0432 0.1588 3.8260 H 1 noname 0.0235 45 H22 -3.7072 -2.0400 -3.5854 H 1 noname 0.0622 46 H23 2.1465 -0.1137 -3.4771 H 1 noname 0.0622 47 H24 -4.3909 -4.1546 0.0149 H 1 noname 0.0622 48 H25 -0.3993 2.9496 -2.0670 H 1 noname 0.0622 49 H26 -4.9856 -3.6990 -2.3082 H 1 noname 0.0622 50 H27 1.3722 2.1943 -3.5759 H 1 noname 0.0622 @BOND 1 1 8 2 2 2 5 1 3 2 15 1 4 2 16 1 5 3 4 1 6 3 6 1 7 3 7 1 8 3 8 1 9 4 5 1 10 4 9 1 11 4 24 1 12 5 25 1 13 5 26 1 14 6 11 2 15 6 13 1 16 7 12 2 17 7 14 1 18 8 10 1 19 9 27 1 20 9 28 1 21 9 29 1 22 10 17 1 23 10 30 1 24 10 31 1 25 11 18 1 26 11 33 1 27 12 19 1 28 12 32 1 29 13 20 2 30 13 35 1 31 14 21 2 32 14 34 1 33 15 39 1 34 15 40 1 35 15 41 1 36 16 36 1 37 16 37 1 38 16 38 1 39 17 42 1 40 17 43 1 41 17 44 1 42 18 22 2 43 18 45 1 44 19 23 2 45 19 46 1 46 20 22 1 47 20 47 1 48 21 23 1 49 21 48 1 50 22 49 1 51 23 50 1 @SUBSTRUCTURE 1 noname 1