@MOLECULE 91744121 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1922 4.1817 -0.7138 O.2 1 noname -0.2947 2 O2 5.3002 -4.7271 3.7862 O.3 1 noname -0.3962 3 N1 1.4243 0.0199 -0.1945 N.3 1 noname -0.0316 4 C1 2.2524 -1.1201 -0.2479 C.3 1 noname -0.0544 5 C2 2.6795 -1.5070 1.1694 C.3 1 noname -0.0369 6 C3 0.0891 0.0089 -0.0757 C.2 1 noname -0.0741 7 C4 -0.3607 1.3450 -0.0862 C.2 1 noname -0.0142 8 C5 0.7522 2.1647 -0.1924 C.2 1 noname 0.0023 9 C6 1.8463 1.2998 -0.2546 C.2 1 noname -0.0601 10 C7 3.5781 -2.7440 1.1114 C.3 1 noname -0.0496 11 C8 4.0052 -3.1310 2.5287 C.3 1 noname -0.0298 12 C9 0.7740 3.5540 -0.2292 C.2 1 noname 0.0706 13 C10 -0.8008 -1.0825 0.1337 C.2 1 noname -0.0416 14 C11 1.8704 4.2454 0.2730 C.2 1 noname -0.0142 15 C12 -1.7342 1.6772 0.0688 C.2 1 noname -0.0344 16 C13 1.8923 5.6347 0.2362 C.2 1 noname -0.0093 17 C14 2.9886 6.3261 0.7384 C.2 1 noname -0.0350 18 C15 -2.1849 -0.7656 0.3493 C.2 1 noname -0.0508 19 C16 -2.6464 0.5942 0.3019 C.2 1 noname -0.0532 20 C17 4.9038 -4.3679 2.4708 C.3 1 noname 0.0432 21 C18 2.9448 3.5474 0.8119 C.2 1 noname -0.0159 22 C19 4.0631 5.6281 1.2773 C.2 1 noname -0.0260 23 C20 4.0412 4.2387 1.3141 C.2 1 noname -0.0486 24 C21 0.8178 6.3327 -0.3027 C.2 1 noname -0.0379 25 C22 3.0105 7.7154 0.7016 C.2 1 noname -0.0466 26 C23 5.2146 6.3543 1.8048 C.3 1 noname 0.0044 27 C24 0.8397 7.7220 -0.3395 C.2 1 noname -0.0556 28 C25 1.9360 8.4134 0.1626 C.2 1 noname -0.0566 29 H1 1.7044 -1.9464 -0.7006 H 1 noname 0.0472 30 H2 3.1364 -0.8993 -0.8462 H 1 noname 0.0472 31 H3 1.7956 -1.7278 1.7677 H 1 noname 0.0283 32 H4 3.2276 -0.6807 1.6221 H 1 noname 0.0283 33 H5 3.0300 -3.5703 0.6588 H 1 noname 0.0268 34 H6 4.4621 -2.5232 0.5131 H 1 noname 0.0268 35 H7 2.8202 1.5923 -0.3337 H 1 noname 0.0799 36 H8 3.1213 -3.3517 3.1271 H 1 noname 0.0290 37 H9 4.5533 -2.3046 2.9814 H 1 noname 0.0290 38 H10 -0.4698 -2.0473 0.1308 H 1 noname 0.0642 39 H11 -2.0573 2.6433 0.0166 H 1 noname 0.0629 40 H12 -2.8492 -1.5161 0.5387 H 1 noname 0.0623 41 H13 -3.6378 0.7928 0.4360 H 1 noname 0.0622 42 H14 4.3557 -5.1942 2.0181 H 1 noname 0.0563 43 H15 5.7877 -4.1472 1.8725 H 1 noname 0.0563 44 H16 2.9288 2.5279 0.8389 H 1 noname 0.0630 45 H17 4.8296 3.7265 1.7096 H 1 noname 0.0625 46 H18 0.0133 5.8254 -0.6712 H 1 noname 0.0629 47 H19 3.8150 8.2227 1.0701 H 1 noname 0.0629 48 H20 5.3412 6.1168 2.8610 H 1 noname 0.0280 49 H21 5.0519 7.4259 1.6903 H 1 noname 0.0280 50 H22 6.1104 6.0622 1.2568 H 1 noname 0.0280 51 H23 0.0512 8.2342 -0.7350 H 1 noname 0.0622 52 H24 1.9521 9.4329 0.1356 H 1 noname 0.0622 53 H25 5.8757 -5.5194 3.7491 H 1 noname 0.2100 @BOND 1 1 12 2 2 2 20 1 3 2 53 1 4 3 4 1 5 3 6 1 6 3 9 1 7 4 5 1 8 4 29 1 9 4 30 1 10 5 10 1 11 5 31 1 12 5 32 1 13 6 7 1 14 6 13 2 15 7 8 1 16 7 15 2 17 8 9 2 18 8 12 1 19 9 35 1 20 10 11 1 21 10 33 1 22 10 34 1 23 11 20 1 24 11 36 1 25 11 37 1 26 12 14 1 27 13 18 1 28 13 38 1 29 14 16 1 30 14 21 2 31 15 19 1 32 15 39 1 33 16 17 1 34 16 24 2 35 17 22 1 36 17 25 2 37 18 19 2 38 18 40 1 39 19 41 1 40 20 42 1 41 20 43 1 42 21 23 1 43 21 44 1 44 22 23 2 45 22 26 1 46 23 45 1 47 24 27 1 48 24 46 1 49 25 28 1 50 25 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 27 28 2 55 27 51 1 56 28 52 1 @SUBSTRUCTURE 1 noname 1