@MOLECULE 72941943 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 3.7416 1.7656 0.2799 O.3 1 noname -0.2770 2 N1 -1.2348 3.7257 1.0212 N.3 1 noname -0.3087 3 C1 -1.4982 1.3006 0.1302 C.3 1 noname -0.0031 4 C2 -2.7198 1.7551 -0.7196 C.3 1 noname -0.0448 5 C3 -3.7263 0.6043 -0.9830 C.3 1 noname -0.0492 6 C4 -0.8343 0.1336 -0.5220 C.2 1 noname -0.0469 7 C5 -0.6091 2.5595 0.3394 C.3 1 noname 0.0045 8 C6 -3.1225 -0.8327 -0.8800 C.3 1 noname -0.0344 9 C7 -1.6599 -0.8883 -0.8909 C.2 1 noname -0.0649 10 C8 0.5743 0.1304 -0.8418 C.2 1 noname -0.0338 11 C9 1.6223 0.6603 -0.0298 C.2 1 noname -0.0206 12 C10 -0.2452 4.8314 1.1461 C.3 1 noname -0.0136 13 C11 -1.7252 3.4011 2.4030 C.3 1 noname -0.0136 14 C12 1.0045 -0.3503 -2.1023 C.2 1 noname -0.0620 15 C13 2.8789 1.0486 -0.5198 C.2 1 noname 0.0025 16 C14 2.3241 -0.1649 -2.5483 C.2 1 noname -0.0490 17 C15 3.2417 0.5643 -1.7767 C.2 1 noname -0.0321 18 C16 3.6922 3.1714 -0.0049 C.3 1 noname 0.0423 19 H1 -1.8954 0.9328 1.0959 H 1 noname 0.0365 20 H2 -3.2361 2.5827 -0.2244 H 1 noname 0.0273 21 H3 -2.3302 2.1300 -1.6700 H 1 noname 0.0273 22 H4 -4.5577 0.6900 -0.2787 H 1 noname 0.0270 23 H5 -4.1186 0.7574 -1.9867 H 1 noname 0.0270 24 H6 -0.1599 2.7886 -0.6544 H 1 noname 0.0436 25 H7 0.1746 2.2539 0.9987 H 1 noname 0.0436 26 H8 -3.5156 -1.4507 -1.6873 H 1 noname 0.0310 27 H9 -3.4360 -1.3163 0.0452 H 1 noname 0.0310 28 H10 -1.2689 -1.7244 -1.2464 H 1 noname 0.0579 29 H11 1.5078 0.8352 0.9606 H 1 noname 0.0656 30 H12 -2.1709 4.2905 2.8485 H 1 noname 0.0394 31 H13 -2.4724 2.6095 2.3467 H 1 noname 0.0394 32 H14 -0.8883 3.0678 3.0166 H 1 noname 0.0394 33 H15 -0.7107 5.6808 1.6459 H 1 noname 0.0394 34 H16 0.0901 5.1328 0.1537 H 1 noname 0.0394 35 H17 0.6094 4.4898 1.7301 H 1 noname 0.0394 36 H18 0.3558 -0.8586 -2.7057 H 1 noname 0.0629 37 H19 2.6213 -0.5507 -3.4338 H 1 noname 0.0623 38 H20 4.2020 0.7087 -2.0873 H 1 noname 0.0650 39 H21 4.3876 3.6990 0.6480 H 1 noname 0.0535 40 H22 2.6813 3.5414 0.1661 H 1 noname 0.0535 41 H23 3.9703 3.3414 -1.0450 H 1 noname 0.0535 @BOND 1 1 15 1 2 1 18 1 3 2 7 1 4 2 12 1 5 2 13 1 6 3 4 1 7 3 6 1 8 3 7 1 9 3 19 1 10 4 5 1 11 4 20 1 12 4 21 1 13 5 8 1 14 5 22 1 15 5 23 1 16 6 9 2 17 6 10 1 18 7 24 1 19 7 25 1 20 8 9 1 21 8 26 1 22 8 27 1 23 9 28 1 24 10 11 2 25 10 14 1 26 11 15 1 27 11 29 1 28 12 33 1 29 12 34 1 30 12 35 1 31 13 30 1 32 13 31 1 33 13 32 1 34 14 16 2 35 14 36 1 36 15 17 2 37 16 17 1 38 16 37 1 39 17 38 1 40 18 39 1 41 18 40 1 42 18 41 1 @SUBSTRUCTURE 1 noname 1