@MOLECULE 71587504 57 56 1 SMALL USER_CHARGES @ATOM 1 O1 -4.8450 3.0859 -0.6542 O.2 1 noname -0.2961 2 O2 -6.4840 0.5947 1.1925 O.3 1 noname -0.2137 3 O3 -5.7888 -1.4582 0.5806 O.2 1 noname -0.2492 4 O4 -2.4123 -1.0273 -3.0422 O.3 1 noname -0.2184 5 O5 -3.1075 1.0256 -2.4303 O.2 1 noname -0.2553 6 N1 -3.8856 1.1921 0.0713 N.3 1 noname -0.0710 7 C1 3.3625 1.8444 1.5639 C.3 1 noname -0.0533 8 C2 4.6918 2.5946 1.6695 C.3 1 noname -0.0533 9 C3 2.2773 2.7981 1.0601 C.3 1 noname -0.0533 10 C4 5.7770 1.6410 2.1733 C.3 1 noname -0.0533 11 C5 0.9481 2.0478 0.9545 C.3 1 noname -0.0533 12 C6 7.1063 2.3912 2.2789 C.3 1 noname -0.0533 13 C7 -0.1372 3.0015 0.4508 C.3 1 noname -0.0528 14 C8 8.1915 1.4375 2.7827 C.3 1 noname -0.0533 15 C9 -1.4664 2.2513 0.3451 C.3 1 noname -0.0450 16 C10 9.5207 2.1878 2.8883 C.3 1 noname -0.0535 17 C11 -2.5516 3.2049 -0.1586 C.3 1 noname 0.0212 18 C12 10.6059 1.2341 3.3920 C.3 1 noname -0.0561 19 C13 -3.8201 2.4890 -0.2594 C.2 1 noname 0.0409 20 C14 11.9352 1.9843 3.4977 C.3 1 noname -0.0654 21 C15 -4.8187 0.3484 -0.5656 C.3 1 noname 0.1092 22 C16 -4.0777 -0.7810 -1.2841 C.3 1 noname 0.0588 23 C17 -5.7216 -0.2190 0.4315 C.2 1 noname 0.1443 24 C18 -3.1747 -0.2136 -2.2812 C.2 1 noname 0.1358 25 H1 3.0826 1.4613 2.5452 H 1 noname 0.0266 26 H2 3.4686 1.0137 0.8662 H 1 noname 0.0266 27 H3 4.5857 3.4253 2.3672 H 1 noname 0.0266 28 H4 4.9717 2.9778 0.6882 H 1 noname 0.0266 29 H5 2.1712 3.6288 1.7578 H 1 noname 0.0266 30 H6 2.5573 3.1812 0.0789 H 1 noname 0.0266 31 H7 5.4971 1.2578 3.1546 H 1 noname 0.0266 32 H8 5.8831 0.8102 1.4756 H 1 noname 0.0266 33 H9 0.6681 1.6647 1.9358 H 1 noname 0.0266 34 H10 1.0542 1.2171 0.2568 H 1 noname 0.0266 35 H11 7.0002 3.2219 2.9766 H 1 noname 0.0266 36 H12 7.3862 2.7743 1.2976 H 1 noname 0.0266 37 H13 -0.2432 3.8322 1.1484 H 1 noname 0.0267 38 H14 0.1428 3.3846 -0.5305 H 1 noname 0.0267 39 H15 7.9115 1.0544 3.7640 H 1 noname 0.0266 40 H16 8.2976 0.6068 2.0850 H 1 noname 0.0266 41 H17 -1.7464 1.8681 1.3264 H 1 noname 0.0271 42 H18 -1.3603 1.4205 -0.3525 H 1 noname 0.0271 43 H19 9.4146 3.0185 3.5860 H 1 noname 0.0266 44 H20 9.8007 2.5709 1.9070 H 1 noname 0.0266 45 H21 -2.6577 4.0356 0.5391 H 1 noname 0.0361 46 H22 -2.2717 3.5881 -1.1399 H 1 noname 0.0361 47 H23 10.3260 0.8510 4.3733 H 1 noname 0.0264 48 H24 10.7120 0.4034 2.6944 H 1 noname 0.0264 49 H25 12.7083 1.3049 3.8566 H 1 noname 0.0230 50 H26 11.8291 2.8151 4.1953 H 1 noname 0.0230 51 H27 12.2151 2.3675 2.5164 H 1 noname 0.0230 52 H28 -3.2911 0.8337 0.7488 H 1 noname 0.1318 53 H29 -5.3937 0.9245 -1.2906 H 1 noname 0.0583 54 H30 -4.7990 -1.4332 -1.7764 H 1 noname 0.0394 55 H31 -3.5026 -1.3571 -0.5591 H 1 noname 0.0394 56 H32 -6.7369 0.3226 2.0994 H 1 noname 0.2213 57 H33 -1.5413 -0.7189 -3.3686 H 1 noname 0.2213 @BOND 1 1 19 2 2 2 23 1 3 2 56 1 4 3 23 2 5 4 24 1 6 4 57 1 7 5 24 2 8 6 19 1 9 21 6 1 10 6 52 1 11 7 8 1 12 7 9 1 13 7 25 1 14 7 26 1 15 8 10 1 16 8 27 1 17 8 28 1 18 9 11 1 19 9 29 1 20 9 30 1 21 10 12 1 22 10 31 1 23 10 32 1 24 11 13 1 25 11 33 1 26 11 34 1 27 12 14 1 28 12 35 1 29 12 36 1 30 13 15 1 31 13 37 1 32 13 38 1 33 14 16 1 34 14 39 1 35 14 40 1 36 15 17 1 37 15 41 1 38 15 42 1 39 16 18 1 40 16 43 1 41 16 44 1 42 17 19 1 43 17 45 1 44 17 46 1 45 18 20 1 46 18 47 1 47 18 48 1 48 20 49 1 49 20 50 1 50 20 51 1 51 21 22 1 52 21 23 1 53 21 53 1 54 22 24 1 55 22 54 1 56 22 55 1 @SUBSTRUCTURE 1 noname 1