@MOLECULE 71315775 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 1.3657 1.1062 5.1367 O.3 1 noname -0.2589 2 O2 -0.6642 -0.8362 4.7831 O.3 1 noname -0.2558 3 O3 3.7789 0.2947 7.7485 O.3 1 noname -0.3821 4 O4 -3.9498 0.1696 5.9171 O.3 1 noname -0.2113 5 O5 -2.3903 -1.2886 6.6341 O.2 1 noname -0.2461 6 N1 0.5451 -2.8752 0.2704 N.3 1 noname 0.0047 7 N2 2.3943 0.7599 0.5037 N.2 1 noname -0.2516 8 N3 1.7796 -1.1523 -0.7221 N.2 1 noname -0.2419 9 C1 1.1050 -0.9898 1.6215 C.2 1 noname -0.0124 10 C2 1.7712 0.2710 1.6258 C.2 1 noname 0.0470 11 C3 1.1149 0.5722 3.9225 C.2 1 noname 0.0612 12 C4 0.1549 -0.5092 3.7609 C.2 1 noname 0.0462 13 C5 0.0719 -1.2331 2.5191 C.2 1 noname 0.0274 14 C6 1.1437 -1.6809 0.3746 C.2 1 noname 0.0380 15 C7 1.7651 1.0373 2.7854 C.2 1 noname 0.0384 16 C8 1.4188 -3.8416 0.5840 C.2 1 noname -0.0259 17 C9 2.4302 0.3978 5.7545 C.3 1 noname 0.0769 18 C10 2.4185 0.0717 -0.6934 C.2 1 noname 0.0413 19 C11 2.7145 1.0030 7.1307 C.3 1 noname 0.0703 20 C12 1.0241 -5.1739 0.5478 C.2 1 noname -0.0385 21 C13 2.7198 -3.5118 0.9456 C.2 1 noname -0.0631 22 C14 -1.8605 -0.0766 4.6926 C.3 1 noname 0.1391 23 C15 1.9303 -6.1764 0.8731 C.2 1 noname -0.0250 24 C16 3.6261 -4.5143 1.2709 C.2 1 noname -0.0573 25 C17 3.2313 -5.8465 1.2346 C.2 1 noname -0.0629 26 C18 -2.7463 -0.4303 5.7980 C.2 1 noname 0.1487 27 C19 4.0428 0.8564 9.0257 C.3 1 noname 0.0357 28 C20 1.5634 -7.4147 0.8395 C.1 1 noname -0.0565 29 C21 1.2244 -8.5591 0.8083 C.1 1 noname -0.0934 30 H1 -0.6906 -1.8784 2.3127 H 1 noname 0.0659 31 H2 2.2379 1.9410 2.8020 H 1 noname 0.0674 32 H3 0.2346 -3.0029 -0.6396 H 1 noname 0.1357 33 H4 2.1514 -0.6497 5.8689 H 1 noname 0.0596 34 H5 3.3234 0.4705 5.1341 H 1 noname 0.0596 35 H6 2.8860 0.4496 -1.5175 H 1 noname 0.1062 36 H7 1.8213 0.9303 7.7512 H 1 noname 0.0590 37 H8 2.9932 2.0506 7.0164 H 1 noname 0.0590 38 H9 0.0694 -5.4159 0.2825 H 1 noname 0.0652 39 H10 3.0095 -2.5342 0.9722 H 1 noname 0.0639 40 H11 -2.3568 -0.2917 3.7462 H 1 noname 0.0682 41 H12 -1.6213 0.9855 4.7442 H 1 noname 0.0682 42 H13 4.5808 -4.2722 1.5362 H 1 noname 0.0623 43 H14 3.8964 -6.5822 1.4734 H 1 noname 0.0635 44 H15 4.8599 0.3126 9.5000 H 1 noname 0.0529 45 H16 3.1496 0.7837 9.6462 H 1 noname 0.0529 46 H17 4.3215 1.9039 8.9114 H 1 noname 0.0529 47 H18 -4.6986 -0.3113 6.3275 H 1 noname 0.2213 48 H19 0.9625 -9.4429 0.7843 H 1 noname 0.1241 @BOND 1 1 11 1 2 1 17 1 3 2 12 1 4 2 22 1 5 3 19 1 6 3 27 1 7 4 26 1 8 4 47 1 9 5 26 2 10 6 14 1 11 6 16 1 12 6 32 1 13 7 10 1 14 7 18 2 15 8 14 2 16 8 18 1 17 9 10 1 18 9 13 2 19 9 14 1 20 10 15 2 21 11 12 2 22 11 15 1 23 12 13 1 24 13 30 1 25 15 31 1 26 16 20 1 27 16 21 2 28 17 19 1 29 17 33 1 30 17 34 1 31 18 35 1 32 19 36 1 33 19 37 1 34 20 23 2 35 20 38 1 36 21 24 1 37 21 39 1 38 22 26 1 39 22 40 1 40 22 41 1 41 23 25 1 42 23 28 1 43 24 25 2 44 24 42 1 45 25 43 1 46 27 44 1 47 27 45 1 48 27 46 1 49 28 29 3 50 29 48 1 @SUBSTRUCTURE 1 noname 1