@MOLECULE 245470 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 6.2172 -1.0392 1.0726 O.2 1 noname -0.2510 2 C1 5.0823 -0.5342 1.2127 C.2 1 noname 0.1303 3 N1 4.5949 0.4806 0.4549 N.3 1 noname -0.1045 4 N2 4.1833 -0.9255 2.1350 N.3 1 noname -0.1055 5 C2 3.3466 0.7326 0.9096 C.2 1 noname 0.0296 6 C3 5.2670 1.1684 -0.6270 C.3 1 noname 0.0260 7 C4 3.1221 -0.1349 1.9826 C.2 1 noname 0.0324 8 C5 4.3348 -1.9653 3.0752 C.3 1 noname 0.0008 9 C6 2.3219 1.6329 0.5332 C.2 1 noname 0.0152 10 C7 5.8517 2.5644 -0.2012 C.3 1 noname -0.0232 11 C8 6.0949 0.2811 -1.6173 C.3 1 noname -0.0232 12 C9 1.9453 -0.0934 2.7468 C.2 1 noname 0.0271 13 C10 1.1413 1.6849 1.3472 C.2 1 noname 0.0414 14 C11 2.3801 2.4524 -0.6061 C.2 1 noname -0.0108 15 C12 7.1841 2.9364 -0.9085 C.3 1 noname 0.0073 16 C13 7.6069 0.3971 -1.2915 C.3 1 noname 0.0073 17 N3 1.0215 0.8328 2.3952 N.2 1 noname -0.2398 18 C14 0.0423 2.5511 1.1327 C.2 1 noname -0.0078 19 C15 1.2928 3.3421 -0.8924 C.2 1 noname -0.0326 20 N4 8.1277 1.7931 -1.1260 N.3 1 noname -0.0711 21 C16 0.1542 3.3828 -0.0025 C.2 1 noname -0.0274 22 C17 1.3385 4.1863 -2.0652 C.2 1 noname -0.0210 23 C18 9.4475 2.0202 -1.1729 C.2 1 noname 0.0404 24 C19 2.5822 4.6958 -2.5767 C.2 1 noname 0.0164 25 C20 0.1494 4.5661 -2.7874 C.2 1 noname -0.0200 26 O2 10.2391 1.0700 -1.3541 O.2 1 noname -0.2964 27 C21 9.9608 3.3776 -1.0124 C.3 1 noname 0.0097 28 N5 2.5713 5.4804 -3.6954 N.2 1 noname -0.2236 29 C22 0.1280 5.3963 -3.9292 C.2 1 noname 0.0071 30 C23 1.4148 5.8312 -4.3522 C.2 1 noname 0.0574 31 O3 1.5045 6.6209 -5.4435 O.3 1 noname -0.2446 32 C24 1.6476 5.8126 -6.6022 C.3 1 noname 0.0440 33 H1 4.3907 1.3803 -1.2395 H 1 noname 0.0477 34 H2 4.2750 -1.5551 4.0833 H 1 noname 0.0404 35 H3 3.5425 -2.7006 2.9346 H 1 noname 0.0404 36 H4 5.3038 -2.4440 2.9346 H 1 noname 0.0404 37 H5 5.1270 3.3078 -0.5333 H 1 noname 0.0296 38 H6 6.0971 2.4774 0.8573 H 1 noname 0.0296 39 H7 5.8147 -0.7544 -1.4238 H 1 noname 0.0296 40 H8 5.9586 0.7058 -2.6118 H 1 noname 0.0296 41 H9 1.7545 -0.7602 3.5877 H 1 noname 0.0857 42 H10 3.2532 2.3989 -1.2564 H 1 noname 0.0636 43 H11 6.9151 3.2710 -1.9104 H 1 noname 0.0436 44 H12 7.7116 3.6092 -0.2324 H 1 noname 0.0436 45 H13 7.7430 -0.0680 -0.3152 H 1 noname 0.0436 46 H14 8.1349 0.0046 -2.1606 H 1 noname 0.0436 47 H15 -0.8251 2.5758 1.7922 H 1 noname 0.0645 48 H16 -0.6630 4.0772 -0.1977 H 1 noname 0.0629 49 H17 3.5447 4.4847 -2.1108 H 1 noname 0.0846 50 H18 -0.8148 4.1942 -2.4410 H 1 noname 0.0631 51 H19 10.0486 3.6097 0.0490 H 1 noname 0.0324 52 H20 10.9409 3.4534 -1.4831 H 1 noname 0.0324 53 H21 9.2761 4.0830 -1.4831 H 1 noname 0.0324 54 H22 -0.7955 5.6753 -4.4366 H 1 noname 0.0667 55 H23 1.6126 4.7608 -6.3181 H 1 noname 0.0535 56 H24 0.8368 6.0282 -7.2980 H 1 noname 0.0535 57 H25 2.6034 6.0282 -7.0798 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 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 1 14 9 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 2 19 13 17 1 20 14 19 1 21 15 20 1 22 16 20 1 23 18 21 1 24 19 22 1 25 19 21 2 26 20 23 1 27 22 24 2 28 22 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 14 42 1 47 15 43 1 48 15 44 1 49 16 45 1 50 16 46 1 51 18 47 1 52 21 48 1 53 24 49 1 54 25 50 1 55 27 51 1 56 27 52 1 57 27 53 1 58 29 54 1 59 32 55 1 60 32 56 1 61 32 57 1 @SUBSTRUCTURE 1 noname 1