@MOLECULE DB00892 50 50 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2072 -1.6710 0.5212 O.2 1 noname -0.2586 2 C1 0.0025 -1.4161 0.3367 C.2 1 noname 0.0831 3 O2 0.9066 -2.4182 0.3073 O.3 1 noname -0.2068 4 C2 0.4169 -0.1009 0.1619 C.2 1 noname -0.0288 5 C3 0.5228 -3.7076 -0.1471 C.3 1 noname 0.0695 6 C4 1.7621 0.1825 -0.0433 C.2 1 noname 0.0204 7 C5 -0.5140 0.9309 0.1922 C.2 1 noname -0.0180 8 C6 1.7256 -4.6509 -0.0801 C.3 1 noname 0.0224 9 C7 2.1765 1.4978 -0.2181 C.2 1 noname 0.0031 10 C8 -0.0996 2.2462 0.0174 C.2 1 noname -0.0425 11 N1 1.3304 -5.9785 -0.5480 N.3 1 noname -0.3015 12 O3 3.4830 1.7730 -0.4174 O.3 1 noname -0.2715 13 C9 1.2456 2.5296 -0.1878 C.2 1 noname 0.0174 14 C10 2.4797 -6.8799 -0.4839 C.3 1 noname -0.0046 15 C11 0.2580 -6.4951 0.3009 C.3 1 noname -0.0046 16 C12 4.1174 1.9897 0.8344 C.3 1 noname 0.0534 17 N2 1.6451 3.7975 -0.3564 N.3 1 noname -0.1399 18 C13 3.6019 -6.3392 -1.3723 C.3 1 noname -0.0524 19 C14 -0.1556 -7.8844 -0.1887 C.3 1 noname -0.0524 20 C15 5.5981 2.3017 0.6086 C.3 1 noname -0.0293 21 C16 6.2816 2.5352 1.9574 C.3 1 noname -0.0539 22 C17 7.7623 2.8472 1.7316 C.3 1 noname -0.0653 23 H1 -0.2215 -4.0583 0.5679 H 1 noname 0.0586 24 H2 0.2532 -3.5782 -1.1953 H 1 noname 0.0586 25 H3 2.4921 -0.6266 -0.0670 H 1 noname 0.0659 26 H4 -1.5689 0.7087 0.3531 H 1 noname 0.0631 27 H5 2.4668 -4.2897 -0.7930 H 1 noname 0.0454 28 H6 1.9921 -4.7698 0.9701 H 1 noname 0.0454 29 H7 -0.8296 3.0553 0.0411 H 1 noname 0.0640 30 H8 2.8311 -6.8454 0.5473 H 1 noname 0.0427 31 H9 2.1453 -7.8237 -0.9145 H 1 noname 0.0427 32 H10 0.6913 -6.6121 1.2942 H 1 noname 0.0427 33 H11 -0.5908 -5.8278 0.1518 H 1 noname 0.0427 34 H12 3.6444 2.8795 1.2499 H 1 noname 0.0571 35 H13 4.0494 1.0391 1.3633 H 1 noname 0.0571 36 H14 2.6299 4.0125 -0.4199 H 1 noname 0.1243 37 H15 0.9613 4.5382 -0.4199 H 1 noname 0.1243 38 H16 4.4060 -5.9519 -0.7466 H 1 noname 0.0243 39 H17 3.9859 -7.1421 -2.0016 H 1 noname 0.0243 40 H18 3.2134 -5.5385 -2.0016 H 1 noname 0.0243 41 H19 -0.3476 -8.5295 0.6687 H 1 noname 0.0243 42 H20 -1.0599 -7.8028 -0.7918 H 1 noname 0.0243 43 H21 0.6461 -8.3106 -0.7918 H 1 noname 0.0243 44 H22 6.0466 1.4057 0.1795 H 1 noname 0.0290 45 H23 5.6415 3.2462 0.0662 H 1 noname 0.0290 46 H24 5.8331 3.4312 2.3865 H 1 noname 0.0264 47 H25 6.2382 1.5907 2.4998 H 1 noname 0.0264 48 H26 8.2624 2.9525 2.6944 H 1 noname 0.0230 49 H27 8.2232 2.0347 1.1697 H 1 noname 0.0230 50 H28 7.8563 3.7765 1.1697 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 9 12 1 12 9 13 2 13 10 13 1 14 11 14 1 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 20 21 1 22 21 22 1 23 5 23 1 24 5 24 1 25 6 25 1 26 7 26 1 27 8 27 1 28 8 28 1 29 10 29 1 30 14 30 1 31 14 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 17 36 1 37 17 37 1 38 18 38 1 39 18 39 1 40 18 40 1 41 19 41 1 42 19 42 1 43 19 43 1 44 20 44 1 45 20 45 1 46 21 46 1 47 21 47 1 48 22 48 1 49 22 49 1 50 22 50 1 @SUBSTRUCTURE 1 noname 1