@MOLECULE 76965988 53 54 1 SMALL USER_CHARGES @ATOM 1 O1 0.5498 -1.4080 2.6233 O.3 1 noname -0.1999 2 O2 -1.6143 -1.7619 3.1368 O.2 1 noname -0.2460 3 N1 -2.6460 -1.5373 0.4550 N.3 1 noname -0.2877 4 N2 2.0744 0.8739 5.0840 N.3 1 noname -0.3015 5 C1 -3.1418 -1.2112 -0.9494 C.3 1 noname -0.0007 6 C2 -3.2896 -2.7635 1.0432 C.3 1 noname -0.0007 7 C3 -4.2024 -2.1403 -1.6621 C.3 1 noname -0.0403 8 C4 -3.3322 -3.9860 0.0799 C.3 1 noname -0.0403 9 C5 -4.0823 -3.6474 -1.2520 C.3 1 noname -0.0509 10 C6 -1.1650 -1.3832 0.7586 C.3 1 noname 0.1220 11 C7 -0.5451 -0.1431 0.1232 C.2 1 noname -0.0431 12 C8 -0.7466 -1.5308 2.2673 C.2 1 noname 0.1517 13 C9 0.0357 -0.2470 -1.1934 C.2 1 noname -0.0495 14 C10 -0.5893 1.1476 0.7679 C.2 1 noname -0.0495 15 C11 0.8888 -0.9105 3.9094 C.3 1 noname 0.0692 16 C12 1.7253 0.3618 3.7599 C.3 1 noname 0.0224 17 C13 0.5664 0.9005 -1.8497 C.2 1 noname -0.0585 18 C14 -0.0486 2.3034 0.1331 C.2 1 noname -0.0585 19 C15 2.8737 2.0897 4.9411 C.3 1 noname -0.0046 20 C16 0.8523 1.1787 5.8263 C.3 1 noname -0.0046 21 C17 0.5194 2.1602 -1.1685 C.2 1 noname -0.0611 22 C18 1.2176 1.7147 7.2120 C.3 1 noname -0.0524 23 C19 4.1527 1.7708 4.1642 C.3 1 noname -0.0524 24 H1 -3.4842 -0.1769 -0.9828 H 1 noname 0.0430 25 H2 -2.2349 -1.2067 -1.5541 H 1 noname 0.0430 26 H3 -4.3014 -2.5220 1.3688 H 1 noname 0.0430 27 H4 -2.7325 -3.0582 1.9325 H 1 noname 0.0430 28 H5 -5.2074 -1.7820 -1.4390 H 1 noname 0.0279 29 H6 -4.1131 -2.0424 -2.7440 H 1 noname 0.0279 30 H7 -3.8287 -4.8210 0.5743 H 1 noname 0.0279 31 H8 -2.3007 -4.2210 -0.1825 H 1 noname 0.0279 32 H9 -5.0739 -4.0997 -1.2356 H 1 noname 0.0267 33 H10 -3.5175 -4.1615 -2.0297 H 1 noname 0.0267 34 H11 -0.6827 -2.2677 0.3301 H 1 noname 0.0628 35 H12 0.0668 -1.1534 -1.6601 H 1 noname 0.0626 36 H13 -1.0138 1.2337 1.6914 H 1 noname 0.0626 37 H14 -0.0223 -0.6834 4.4629 H 1 noname 0.0586 38 H15 1.4642 -1.6623 4.4497 H 1 noname 0.0586 39 H16 1.1499 1.1135 3.2196 H 1 noname 0.0454 40 H17 2.6365 0.1346 3.2064 H 1 noname 0.0454 41 H18 0.9706 0.8271 -2.7834 H 1 noname 0.0622 42 H19 -0.0670 3.2111 0.5979 H 1 noname 0.0622 43 H20 2.2983 2.8414 4.4008 H 1 noname 0.0427 44 H21 3.1340 2.4716 5.9283 H 1 noname 0.0427 45 H22 0.2563 0.2722 5.9329 H 1 noname 0.0427 46 H23 0.2769 1.9304 5.2861 H 1 noname 0.0427 47 H24 0.9055 2.9837 -1.6301 H 1 noname 0.0622 48 H25 0.3064 1.9418 7.7655 H 1 noname 0.0243 49 H26 1.7930 0.9629 7.7523 H 1 noname 0.0243 50 H27 1.8135 2.6211 7.1055 H 1 noname 0.0243 51 H28 4.7486 2.6772 4.0577 H 1 noname 0.0243 52 H29 3.8924 1.3890 3.1770 H 1 noname 0.0243 53 H30 4.7281 1.0191 4.7045 H 1 noname 0.0243 @BOND 1 1 12 1 2 1 15 1 3 2 12 2 4 3 5 1 5 3 6 1 6 3 10 1 7 4 16 1 8 4 19 1 9 4 20 1 10 5 7 1 11 5 24 1 12 5 25 1 13 6 8 1 14 6 26 1 15 6 27 1 16 7 9 1 17 7 28 1 18 7 29 1 19 8 9 1 20 8 30 1 21 8 31 1 22 9 32 1 23 9 33 1 24 10 11 1 25 10 12 1 26 10 34 1 27 11 13 2 28 11 14 1 29 13 17 1 30 13 35 1 31 14 18 2 32 14 36 1 33 15 16 1 34 15 37 1 35 15 38 1 36 16 39 1 37 16 40 1 38 17 21 2 39 17 41 1 40 18 21 1 41 18 42 1 42 19 23 1 43 19 43 1 44 19 44 1 45 20 22 1 46 20 45 1 47 20 46 1 48 21 47 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 51 1 53 23 52 1 54 23 53 1 @SUBSTRUCTURE 1 noname 1