@MOLECULE DB01443 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7696 -5.0981 1.8606 O.2 1 noname -0.2980 2 C1 -1.0616 -4.5297 1.0013 C.2 1 noname 0.1354 3 C2 0.2712 -3.7924 1.3103 C.3 1 noname 0.0274 4 C3 -1.4000 -4.4691 -0.5123 C.3 1 noname 0.0070 5 C4 0.4881 -2.5333 0.5803 C.2 1 noname -0.0707 6 C5 -1.4439 -3.0211 -1.0823 C.3 1 noname -0.0395 7 C6 1.6484 -1.9395 0.9052 C.2 1 noname -0.0770 8 C7 -0.4689 -1.9689 -0.4193 C.3 1 noname -0.0163 9 C8 2.2185 -0.7539 0.2763 C.3 1 noname -0.0313 10 C9 0.2652 -1.1364 -1.5109 C.3 1 noname -0.0313 11 C10 1.5538 -0.3299 -1.0659 C.3 1 noname -0.0307 12 C11 -0.5592 -0.2197 -2.4731 C.3 1 noname -0.0486 13 C12 2.4243 -0.5268 -2.3580 C.3 1 noname -0.0252 14 C13 0.3007 0.0340 -3.7850 C.3 1 noname -0.0403 15 C14 1.8473 0.2295 -3.5746 C.3 1 noname 0.0293 16 C15 3.9060 -0.1780 -2.5181 C.3 1 noname -0.0423 17 C16 2.7343 -0.4816 -4.5999 C.2 1 noname 0.1370 18 C17 2.2227 1.7001 -3.3815 C.3 1 noname -0.0524 19 C18 4.1468 -0.5267 -4.0027 C.3 1 noname 0.0069 20 O2 2.3773 -0.9368 -5.7080 O.2 1 noname -0.2972 21 H1 0.2239 -3.4925 2.3571 H 1 noname 0.0392 22 H2 1.0734 -4.4452 0.9662 H 1 noname 0.0392 23 H3 -0.5748 -4.9667 -1.0218 H 1 noname 0.0346 24 H4 -2.4134 -4.8591 -0.6066 H 1 noname 0.0346 25 H5 -1.1115 -3.1162 -2.1160 H 1 noname 0.0277 26 H6 -2.4505 -2.6641 -0.8642 H 1 noname 0.0277 27 H7 2.1558 -2.4482 1.7248 H 1 noname 0.0575 28 H8 -1.0679 -1.3130 0.2124 H 1 noname 0.0352 29 H9 2.0257 0.0468 0.9903 H 1 noname 0.0313 30 H10 3.2439 -1.0411 0.0433 H 1 noname 0.0313 31 H11 0.5342 -2.0241 -2.0834 H 1 noname 0.0312 32 H12 1.3746 0.7064 -0.7793 H 1 noname 0.0312 33 H13 -1.4409 -0.7881 -2.7690 H 1 noname 0.0270 34 H14 -0.6733 0.7406 -1.9703 H 1 noname 0.0270 35 H15 2.3957 -1.6142 -2.2874 H 1 noname 0.0316 36 H16 0.2072 -0.8771 -4.3760 H 1 noname 0.0277 37 H17 -0.0536 0.9832 -4.1871 H 1 noname 0.0277 38 H18 4.0200 0.8987 -2.3918 H 1 noname 0.0274 39 H19 4.4878 -0.8636 -1.9020 H 1 noname 0.0274 40 H20 2.2798 1.9237 -2.3162 H 1 noname 0.0240 41 H21 3.1902 1.8920 -3.8454 H 1 noname 0.0240 42 H22 1.4656 2.3322 -3.8454 H 1 noname 0.0240 43 H23 4.7293 0.2776 -4.4520 H 1 noname 0.0346 44 H24 4.5042 -1.5550 -4.0580 H 1 noname 0.0346 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 8 6 1 9 7 9 1 10 8 10 1 11 11 9 1 12 10 12 1 13 10 11 1 14 11 13 1 15 12 14 1 16 13 15 1 17 13 16 1 18 14 15 1 19 15 17 1 20 15 18 1 21 16 19 1 22 17 20 2 23 17 19 1 24 3 21 1 25 3 22 1 26 4 23 1 27 4 24 1 28 6 25 1 29 6 26 1 30 7 27 1 31 8 28 1 32 9 29 1 33 9 30 1 34 10 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 14 36 1 40 14 37 1 41 16 38 1 42 16 39 1 43 18 40 1 44 18 41 1 45 18 42 1 46 19 43 1 47 19 44 1 @SUBSTRUCTURE 1 noname 1