@MOLECULE DB06713 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8792 -2.2734 -6.2943 O.3 1 noname -0.2106 2 N1 -3.2395 -2.9467 -5.2858 N.2 1 noname -0.2127 3 C1 -3.8068 -2.3673 -4.3019 C.2 1 noname 0.0385 4 C2 -4.2506 -3.0797 -3.1028 C.2 1 noname -0.0115 5 C3 -4.0907 -0.8384 -4.2658 C.3 1 noname -0.0075 6 C4 -4.6366 -2.5010 -1.9469 C.2 1 noname -0.0486 7 C5 -3.8714 -0.2390 -2.8536 C.3 1 noname -0.0407 8 C6 -4.6670 -1.0166 -1.7465 C.3 1 noname -0.0164 9 C7 -5.0109 -3.4782 -0.9192 C.3 1 noname -0.0311 10 C8 -4.0967 -0.6669 -0.3360 C.3 1 noname -0.0316 11 C9 -5.2655 -2.9159 0.5190 C.3 1 noname -0.0461 12 C10 -4.5665 -1.5713 0.8851 C.3 1 noname -0.0342 13 C11 -3.9536 0.8123 0.1620 C.3 1 noname -0.0489 14 C12 -3.2798 -1.6707 1.7646 C.3 1 noname -0.0287 15 C13 -2.7603 0.8236 1.2066 C.3 1 noname -0.0433 16 C14 -2.7990 -0.3089 2.2889 C.3 1 noname 0.0134 17 C15 -3.1177 -2.5451 3.0133 C.3 1 noname -0.0458 18 C16 -1.4061 -0.8092 2.7427 C.3 1 noname 0.1307 19 C17 -3.7138 0.0459 3.4628 C.3 1 noname -0.0464 20 C18 -1.6913 -2.1569 3.4215 C.3 1 noname -0.0118 21 O2 -0.8653 0.0952 3.6946 O.3 1 noname -0.3769 22 C19 -0.6205 -1.0118 1.6487 C.1 1 noname -0.0869 23 C20 -3.2966 1.3984 4.0438 C.3 1 noname -0.0647 24 C21 0.0681 -1.1895 0.6896 C.1 1 noname -0.1011 25 H1 -2.6260 -2.8693 -7.0031 H 1 noname 0.2481 26 H2 -4.2992 -4.1680 -3.0664 H 1 noname 0.0642 27 H3 -3.3457 -0.3736 -4.9116 H 1 noname 0.0333 28 H4 -5.1519 -0.7192 -4.4844 H 1 noname 0.0333 29 H5 -2.8140 -0.3804 -2.6295 H 1 noname 0.0276 30 H6 -4.2919 0.7660 -2.8864 H 1 noname 0.0276 31 H7 -5.7203 -0.7473 -1.8243 H 1 noname 0.0352 32 H8 -5.9631 -3.8762 -1.2702 H 1 noname 0.0313 33 H9 -4.1405 -4.1305 -0.8482 H 1 noname 0.0313 34 H10 -3.0937 -0.9184 -0.6808 H 1 noname 0.0312 35 H11 -6.3332 -2.7002 0.5575 H 1 noname 0.0273 36 H12 -4.8337 -3.6534 1.1956 H 1 noname 0.0273 37 H13 -5.4006 -1.1458 1.4432 H 1 noname 0.0309 38 H14 -3.6472 1.4127 -0.6946 H 1 noname 0.0270 39 H15 -4.8670 1.0604 0.7026 H 1 noname 0.0270 40 H16 -2.7176 -2.1832 0.9840 H 1 noname 0.0313 41 H17 -1.8578 0.6335 0.6257 H 1 noname 0.0274 42 H18 -2.8642 1.7550 1.7631 H 1 noname 0.0274 43 H19 -3.8096 -2.1948 3.7792 H 1 noname 0.0271 44 H20 -3.1236 -3.5925 2.7113 H 1 noname 0.0271 45 H21 -4.7156 0.1749 3.0533 H 1 noname 0.0271 46 H22 -3.5337 -0.6987 4.2382 H 1 noname 0.0271 47 H23 -1.6937 -1.9878 4.4983 H 1 noname 0.0306 48 H24 -1.0148 -2.8928 2.9869 H 1 noname 0.0306 49 H25 -1.0548 -0.2217 4.5807 H 1 noname 0.2121 50 H26 -3.3126 1.3467 5.1325 H 1 noname 0.0231 51 H27 -2.2896 1.6438 3.7065 H 1 noname 0.0231 52 H28 -3.9905 2.1684 3.7065 H 1 noname 0.0231 53 H29 0.1885 -2.2598 0.5219 H 1 noname 0.1238 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 8 7 1 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 1 14 12 11 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 1 24 18 22 1 25 18 20 1 26 19 23 1 27 22 24 3 28 1 25 1 29 4 26 1 30 5 27 1 31 5 28 1 32 7 29 1 33 7 30 1 34 8 31 1 35 9 32 1 36 9 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 17 43 1 47 17 44 1 48 19 45 1 49 19 46 1 50 20 47 1 51 20 48 1 52 21 49 1 53 23 50 1 54 23 51 1 55 23 52 1 56 24 53 1 @SUBSTRUCTURE 1 noname 1