@MOLECULE 50314345 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 1.7268 -1.4666 -0.2599 O.2 1 noname -0.2789 2 C1 1.0469 -0.4538 -0.5501 C.2 1 noname 0.1111 3 C2 -0.2098 -0.1475 -0.0991 C.2 1 noname 0.0421 4 C3 1.3944 0.5851 -1.3811 C.2 1 noname 0.0603 5 C4 -1.0432 -0.6963 0.9100 C.2 1 noname 0.0474 6 C5 -0.5848 0.9947 -0.8234 C.2 1 noname 0.0508 7 O2 0.3586 1.3754 -1.7238 O.3 1 noname -0.1827 8 C6 2.6530 0.7890 -1.7682 C.2 1 noname 0.0300 9 O3 -0.7025 -1.7890 1.6256 O.3 1 noname -0.2765 10 C7 -2.2666 -0.0311 1.2023 C.2 1 noname -0.0267 11 C8 -1.8057 1.6583 -0.5347 C.2 1 noname -0.0239 12 C9 3.2243 1.7838 -2.5274 C.2 1 noname -0.0123 13 C10 -2.6468 1.1435 0.4912 C.2 1 noname -0.0231 14 C11 4.3269 1.6321 -3.3953 C.2 1 noname 0.0046 15 C12 2.8009 3.1292 -2.5480 C.2 1 noname -0.0963 16 C13 5.1772 0.5317 -3.8606 C.2 1 noname -0.0110 17 C14 4.5393 2.9532 -3.8609 C.2 1 noname 0.0711 18 N1 3.6125 3.8120 -3.3695 N.3 1 noname -0.0294 19 C15 5.1943 -0.8870 -3.4773 C.2 1 noname 0.0012 20 C16 6.1393 0.8821 -4.8447 C.2 1 noname -0.0406 21 N2 5.5747 3.2337 -4.6988 N.2 1 noname -0.2513 22 C17 3.4744 5.2145 -3.6491 C.3 1 noname -0.0603 23 C18 6.3460 -1.8040 -3.5117 C.2 1 noname 0.0014 24 C19 3.9723 -1.4685 -3.0104 C.2 1 noname -0.0332 25 C20 6.3616 2.2359 -5.2215 C.2 1 noname -0.0027 26 C21 7.7197 -1.5493 -3.8895 C.2 1 noname 0.0170 27 C22 6.2554 -3.1507 -3.0175 C.2 1 noname -0.0146 28 C23 3.8848 -2.7834 -2.5061 C.2 1 noname -0.0412 29 O4 8.3256 -2.3132 -4.6946 O.2 1 noname -0.2946 30 N3 8.5538 -0.5846 -3.3913 N.3 1 noname -0.0717 31 C24 5.0261 -3.6107 -2.5011 C.2 1 noname -0.0462 32 C25 8.3392 0.5060 -2.4991 C.3 1 noname -0.0057 33 C26 9.8829 -0.6906 -3.8497 C.3 1 noname -0.0057 34 H1 3.3269 0.0138 -1.4034 H 1 noname 0.0658 35 H2 -0.7645 -1.5900 2.5627 H 1 noname 0.2182 36 H3 -2.9202 -0.4259 1.9801 H 1 noname 0.0650 37 H4 -2.0929 2.5498 -1.0923 H 1 noname 0.0650 38 H5 -3.5821 1.6488 0.7321 H 1 noname 0.0624 39 H6 1.9670 3.5766 -2.0071 H 1 noname 0.0798 40 H7 6.7208 0.0934 -5.3221 H 1 noname 0.0645 41 H8 3.4199 5.7682 -2.7118 H 1 noname 0.0436 42 H9 4.3350 5.5568 -4.2238 H 1 noname 0.0436 43 H10 2.5636 5.3824 -4.2238 H 1 noname 0.0436 44 H11 3.0572 -0.8770 -3.0405 H 1 noname 0.0629 45 H12 7.1485 2.5134 -5.9229 H 1 noname 0.0840 46 H13 7.1154 -3.8202 -3.0342 H 1 noname 0.0630 47 H14 2.9369 -3.1594 -2.1210 H 1 noname 0.0622 48 H15 4.9572 -4.6190 -2.0928 H 1 noname 0.0622 49 H16 8.4087 0.1529 -1.4702 H 1 noname 0.0399 50 H17 9.0957 1.2714 -2.6723 H 1 noname 0.0399 51 H18 7.3492 0.9279 -2.6723 H 1 noname 0.0399 52 H19 10.5585 -0.7444 -2.9960 H 1 noname 0.0399 53 H20 9.9882 -1.5918 -4.4537 H 1 noname 0.0399 54 H21 10.1296 0.1826 -4.4537 H 1 noname 0.0399 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 2 23 17 18 1 24 18 22 1 25 19 23 2 26 19 24 1 27 20 25 2 28 21 25 1 29 23 26 1 30 23 27 1 31 24 28 2 32 26 29 2 33 26 30 1 34 27 31 2 35 28 31 1 36 30 32 1 37 30 33 1 38 8 34 1 39 9 35 1 40 10 36 1 41 11 37 1 42 13 38 1 43 15 39 1 44 20 40 1 45 22 41 1 46 22 42 1 47 22 43 1 48 24 44 1 49 25 45 1 50 27 46 1 51 28 47 1 52 31 48 1 53 32 49 1 54 32 50 1 55 32 51 1 56 33 52 1 57 33 53 1 58 33 54 1 @SUBSTRUCTURE 1 noname 1