@MOLECULE 76960083 40 41 1 SMALL USER_CHARGES @ATOM 1 O1 1.8286 2.7052 2.5367 O.3 1 noname -0.2860 2 N1 -1.1556 -3.3342 0.3312 N.3 1 noname -0.3054 3 C1 -0.3526 -0.8551 -0.1589 C.3 1 noname 0.0296 4 C2 -1.7192 -0.0265 -0.0171 C.3 1 noname -0.0422 5 C3 -0.2748 -2.1695 0.7343 C.3 1 noname 0.0076 6 C4 -0.3159 -1.2435 -1.6959 C.3 1 noname -0.0451 7 C5 -2.9943 -0.6543 0.5633 C.3 1 noname -0.0512 8 C6 0.9018 -0.0313 0.2228 C.2 1 noname -0.0445 9 C7 -3.3674 -2.0462 -0.0217 C.3 1 noname -0.0404 10 C8 -2.6003 -3.1725 0.7187 C.3 1 noname -0.0021 11 C9 -0.2525 -0.0442 -2.7122 C.3 1 noname -0.0645 12 C10 -0.6421 -4.6414 0.8492 C.3 1 noname -0.0133 13 C11 0.8651 0.9259 1.2725 C.2 1 noname -0.0315 14 C12 2.1731 -0.1864 -0.4128 C.2 1 noname -0.0719 15 C13 1.9493 1.7685 1.5719 C.2 1 noname -0.0024 16 C14 3.2726 0.6441 -0.1092 C.2 1 noname -0.0528 17 C15 3.1491 1.6320 0.8677 C.2 1 noname -0.0376 18 H1 -2.1326 0.2428 -0.9717 H 1 noname 0.0276 19 H2 -1.5557 0.9513 0.4229 H 1 noname 0.0276 20 H3 -0.4878 -1.8966 1.7780 H 1 noname 0.0439 21 H4 0.7855 -2.4847 0.7127 H 1 noname 0.0439 22 H5 -1.1837 -1.8627 -1.9217 H 1 noname 0.0273 23 H6 0.5131 -1.9177 -1.9006 H 1 noname 0.0273 24 H7 -3.8271 0.0359 0.3522 H 1 noname 0.0267 25 H8 -2.8745 -0.6864 1.6496 H 1 noname 0.0267 26 H9 -4.4391 -2.1990 0.1253 H 1 noname 0.0279 27 H10 -3.2242 -2.0889 -1.1056 H 1 noname 0.0279 28 H11 -3.1828 -4.0846 0.5304 H 1 noname 0.0430 29 H12 -2.6651 -2.9635 1.7947 H 1 noname 0.0430 30 H13 -0.3230 -0.4362 -3.7196 H 1 noname 0.0231 31 H14 -1.0623 0.6891 -2.5898 H 1 noname 0.0231 32 H15 0.6879 0.4881 -2.5698 H 1 noname 0.0231 33 H16 -1.3082 -5.4443 0.5333 H 1 noname 0.0394 34 H17 -0.6017 -4.6102 1.9380 H 1 noname 0.0394 35 H18 0.3574 -4.8217 0.4536 H 1 noname 0.0394 36 H19 0.0375 1.0444 1.8449 H 1 noname 0.0653 37 H20 2.3358 -0.8996 -1.1189 H 1 noname 0.0625 38 H21 4.1581 0.5277 -0.6050 H 1 noname 0.0623 39 H22 3.9356 2.2502 1.0792 H 1 noname 0.0650 40 H23 2.6697 3.2018 2.6169 H 1 noname 0.2181 @BOND 1 1 15 1 2 1 40 1 3 2 5 1 4 2 10 1 5 2 12 1 6 3 4 1 7 3 5 1 8 3 6 1 9 3 8 1 10 4 7 1 11 4 18 1 12 4 19 1 13 5 20 1 14 5 21 1 15 6 11 1 16 6 22 1 17 6 23 1 18 7 9 1 19 7 24 1 20 7 25 1 21 8 13 2 22 8 14 1 23 9 10 1 24 9 26 1 25 9 27 1 26 10 28 1 27 10 29 1 28 11 30 1 29 11 31 1 30 11 32 1 31 12 33 1 32 12 34 1 33 12 35 1 34 13 15 1 35 13 36 1 36 14 16 2 37 14 37 1 38 15 17 2 39 16 17 1 40 16 38 1 41 17 39 1 @SUBSTRUCTURE 1 noname 1