@MOLECULE 68516365 62 64 1 SMALL USER_CHARGES @ATOM 1 P1 6.2121 -1.4400 -2.0644 P 1 noname -0.0440 2 O1 5.5379 -0.5270 0.0735 O.3 1 noname -0.3631 3 O2 5.9159 -1.5498 -3.6371 O.3 1 noname -0.1480 4 O3 7.4890 -0.7117 -1.8624 O.2 1 noname -0.2523 5 O4 6.6500 -5.1951 0.4169 O.3 1 noname -0.2001 6 O5 5.7301 -6.3890 -1.2806 O.2 1 noname -0.2475 7 N1 2.5955 -0.1387 2.2378 N.3 1 noname 0.0141 8 N2 6.3742 -2.9672 -1.4096 N.3 1 noname -0.0276 9 N3 1.4945 0.5261 4.0391 N.2 1 noname -0.2195 10 N4 1.3686 1.2216 0.5876 N.2 1 noname -0.2466 11 N5 -0.3429 2.5228 1.5572 N.2 1 noname -0.2594 12 N6 -0.7613 2.4829 3.8744 N.3 1 noname -0.1031 13 C1 4.7476 0.0954 1.0905 C.3 1 noname 0.0720 14 C2 3.5210 -0.8138 1.4054 C.3 1 noname -0.0260 15 C3 4.9795 -0.6000 -1.2527 C.3 1 noname 0.1429 16 C4 5.2755 -4.0002 -1.2325 C.3 1 noname 0.1009 17 C5 5.7103 0.3104 2.2773 C.3 1 noname -0.0371 18 C6 1.6775 0.7435 1.8288 C.2 1 noname 0.1222 19 C7 2.4837 -0.2600 3.5785 C.2 1 noname -0.0434 20 C8 4.3360 -4.1891 -2.4608 C.3 1 noname -0.0394 21 C9 0.9853 1.1465 2.9576 C.2 1 noname 0.0222 22 C10 5.9113 -5.2700 -0.7344 C.2 1 noname 0.1499 23 C11 6.7439 -2.3490 -4.4126 C.2 1 noname 0.0075 24 C12 -0.0601 2.0615 2.8117 C.2 1 noname 0.0722 25 C13 7.4859 -6.2307 0.9492 C.3 1 noname 0.0617 26 C14 8.0687 -2.7738 -4.1262 C.2 1 noname -0.0169 27 C15 6.1909 -2.7551 -5.6502 C.2 1 noname -0.0169 28 C16 0.3557 2.1164 0.4567 C.2 1 noname 0.0498 29 C17 8.8610 -5.6292 1.2719 C.3 1 noname -0.0383 30 C18 6.8992 -6.8877 2.2042 C.3 1 noname -0.0383 31 C19 8.8008 -3.5467 -5.0453 C.2 1 noname -0.0487 32 C20 6.9419 -3.4782 -6.6003 C.2 1 noname -0.0487 33 C21 8.2545 -3.8746 -6.2952 C.2 1 noname -0.0628 34 H1 4.4271 1.0978 0.7864 H 1 noname 0.0617 35 H2 2.9785 -1.0429 0.4882 H 1 noname 0.0500 36 H3 3.8153 -1.7836 1.8210 H 1 noname 0.0500 37 H4 4.0901 -1.2208 -1.3370 H 1 noname 0.0712 38 H5 4.8046 0.3994 -1.6533 H 1 noname 0.0712 39 H6 4.6043 -3.6667 -0.4385 H 1 noname 0.0577 40 H7 7.1527 -3.4092 -1.9042 H 1 noname 0.1364 41 H8 5.1739 0.7855 3.0987 H 1 noname 0.0257 42 H9 6.1011 -0.6522 2.6071 H 1 noname 0.0257 43 H10 6.5358 0.9497 1.9643 H 1 noname 0.0257 44 H11 3.0621 -0.8714 4.1622 H 1 noname 0.1016 45 H12 3.5871 -4.9474 -2.2322 H 1 noname 0.0252 46 H13 3.8399 -3.2453 -2.6873 H 1 noname 0.0252 47 H14 4.9235 -4.5066 -3.3222 H 1 noname 0.0252 48 H15 7.5827 -7.0156 0.1991 H 1 noname 0.0603 49 H16 8.5399 -2.5382 -3.2554 H 1 noname 0.0650 50 H17 5.2180 -2.5241 -5.8669 H 1 noname 0.0650 51 H18 0.1170 2.4872 -0.4684 H 1 noname 0.1062 52 H19 9.5104 -6.4046 1.6785 H 1 noname 0.0257 53 H20 8.7454 -4.8309 2.0050 H 1 noname 0.0257 54 H21 7.5779 -7.6631 2.5594 H 1 noname 0.0257 55 H22 5.9335 -7.3323 1.9639 H 1 noname 0.0257 56 H23 6.7692 -6.1347 2.9815 H 1 noname 0.0257 57 H24 9.3036 -5.2252 0.3615 H 1 noname 0.0257 58 H25 -1.4369 3.1162 3.5856 H 1 noname 0.1258 59 H26 -1.1902 1.7243 4.3003 H 1 noname 0.1258 60 H27 9.7393 -3.8703 -4.7945 H 1 noname 0.0623 61 H28 6.5237 -3.7427 -7.4918 H 1 noname 0.0623 62 H29 8.7976 -4.4136 -6.9738 H 1 noname 0.0622 @BOND 1 1 3 1 2 1 4 2 3 1 8 1 4 1 15 1 5 13 2 1 6 2 15 1 7 3 23 1 8 5 22 1 9 5 25 1 10 6 22 2 11 7 14 1 12 7 18 1 13 7 19 1 14 16 8 1 15 8 40 1 16 9 19 2 17 9 21 1 18 10 18 2 19 10 28 1 20 11 24 1 21 11 28 2 22 12 24 1 23 12 58 1 24 12 59 1 25 13 14 1 26 13 17 1 27 13 34 1 28 14 35 1 29 14 36 1 30 15 37 1 31 15 38 1 32 16 20 1 33 16 22 1 34 16 39 1 35 17 41 1 36 17 42 1 37 17 43 1 38 18 21 1 39 19 44 1 40 20 45 1 41 20 46 1 42 20 47 1 43 21 24 2 44 23 26 2 45 23 27 1 46 25 29 1 47 25 30 1 48 25 48 1 49 26 31 1 50 26 49 1 51 27 32 2 52 27 50 1 53 28 51 1 54 29 52 1 55 29 53 1 56 29 57 1 57 30 54 1 58 30 55 1 59 30 56 1 60 31 33 2 61 31 60 1 62 32 33 1 63 32 61 1 64 33 62 1 @SUBSTRUCTURE 1 noname 1