@MOLECULE 127394 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2341 -1.6568 -0.4738 O.2 1 noname -0.2509 2 C1 -0.3844 -0.8263 -1.3958 C.2 1 noname 0.1314 3 N1 0.3438 -0.8143 -2.5457 N.3 1 noname -0.0966 4 N2 -1.2849 0.1691 -1.3800 N.3 1 noname -0.1028 5 C2 -0.1130 0.2221 -3.2742 C.2 1 noname 0.0661 6 C3 1.3887 -1.7334 -2.9607 C.3 1 noname 0.0237 7 C4 -1.1081 0.8496 -2.5181 C.2 1 noname 0.0538 8 C5 -2.2274 0.4425 -0.3676 C.3 1 noname 0.0008 9 C6 0.2165 0.7088 -4.5538 C.2 1 noname 0.0551 10 C7 2.8392 -1.1542 -2.7620 C.3 1 noname -0.0359 11 C8 1.1662 -3.2382 -2.5746 C.3 1 noname -0.0359 12 C9 -1.7526 2.0242 -2.9614 C.2 1 noname 0.0381 13 N3 1.0705 0.1039 -5.4115 N.2 1 noname -0.2133 14 C10 -0.4411 1.9079 -4.9699 C.2 1 noname 0.0304 15 C11 3.9203 -2.1516 -2.2575 C.3 1 noname -0.0406 16 C12 1.8954 -3.6044 -1.2538 C.3 1 noname -0.0406 17 N4 -1.3583 2.5018 -4.1751 N.2 1 noname -0.2293 18 C13 1.3200 0.6110 -6.6599 C.2 1 noname 0.0274 19 C14 -0.1796 2.4816 -6.2376 C.2 1 noname 0.0059 20 C15 3.4210 -3.2050 -1.1982 C.3 1 noname 0.0325 21 C16 2.1997 -0.1022 -7.5305 C.2 1 noname 0.0192 22 C17 0.7149 1.8309 -7.0912 C.2 1 noname 0.0014 23 C18 4.2468 -4.4880 -1.3724 C.2 1 noname 0.0340 24 C19 3.2760 -0.8837 -7.0134 C.2 1 noname 0.0454 25 C20 2.0675 -0.0906 -8.9599 C.2 1 noname 0.0454 26 O2 4.9360 -4.9213 -0.4238 O.2 1 noname -0.2974 27 N5 4.2287 -5.1430 -2.5412 N.3 1 noname -0.0899 28 N6 4.1108 -1.5533 -7.8560 N.2 1 noname -0.1854 29 N7 2.9306 -0.7648 -9.7642 N.2 1 noname -0.1854 30 C21 3.9573 -1.5020 -9.2213 C.2 1 noname 0.1257 31 O3 4.8100 -2.1719 -10.0253 O.3 1 noname -0.2089 32 C22 5.9065 -1.3325 -10.3565 C.3 1 noname 0.0456 33 H1 1.1922 -1.7262 -4.0328 H 1 noname 0.0476 34 H2 -2.6060 -0.4953 0.0392 H 1 noname 0.0404 35 H3 -1.7510 1.0170 0.4268 H 1 noname 0.0404 36 H4 -3.0538 1.0170 -0.7860 H 1 noname 0.0404 37 H5 3.1725 -0.8554 -3.7558 H 1 noname 0.0283 38 H6 2.7502 -0.4102 -1.9704 H 1 noname 0.0283 39 H7 0.1010 -3.3522 -2.3737 H 1 noname 0.0283 40 H8 1.6400 -3.8319 -3.3563 H 1 noname 0.0283 41 H9 -2.5234 2.5413 -2.3899 H 1 noname 0.0857 42 H10 4.2105 -2.7287 -3.1355 H 1 noname 0.0275 43 H11 4.6580 -1.5380 -1.7404 H 1 noname 0.0275 44 H12 1.4039 -3.0126 -0.4816 H 1 noname 0.0275 45 H13 1.8701 -4.6930 -1.2049 H 1 noname 0.0275 46 H14 -0.6592 3.4089 -6.5513 H 1 noname 0.0646 47 H15 3.5718 -2.7316 -0.2280 H 1 noname 0.0397 48 H16 0.9349 2.2634 -8.0672 H 1 noname 0.0646 49 H17 3.4659 -0.9717 -5.9437 H 1 noname 0.0848 50 H18 1.2702 0.4586 -9.4607 H 1 noname 0.0848 51 H19 3.3472 -5.3899 -2.9681 H 1 noname 0.1271 52 H20 5.0964 -5.3899 -2.9953 H 1 noname 0.1271 53 H21 6.3773 -0.9720 -9.4420 H 1 noname 0.0536 54 H22 6.6328 -1.8973 -10.9409 H 1 noname 0.0536 55 H23 5.5508 -0.4839 -10.9409 H 1 noname 0.0536 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 20 15 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 28 30 2 34 29 30 1 35 30 31 1 36 31 32 1 37 6 33 1 38 8 34 1 39 8 35 1 40 8 36 1 41 10 37 1 42 10 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 16 44 1 49 16 45 1 50 19 46 1 51 20 47 1 52 22 48 1 53 24 49 1 54 25 50 1 55 27 51 1 56 27 52 1 57 32 53 1 58 32 54 1 59 32 55 1 @SUBSTRUCTURE 1 noname 1