@MOLECULE DB07083 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1049 -0.3099 4.7675 O.2 1 noname -0.2907 2 C1 0.3339 -1.0838 3.8759 C.2 1 noname 0.0462 3 N1 1.2343 -0.5861 2.9833 N.3 1 noname -0.0746 4 C2 -0.2298 -2.4579 3.7286 C.3 1 noname 0.0907 5 C3 2.1124 0.4474 3.3695 C.3 1 noname 0.0025 6 N2 -1.0110 -2.7506 2.5590 N.3 1 noname -0.0559 7 C4 0.8678 -3.5563 3.6841 C.3 1 noname -0.0274 8 C5 1.8840 1.6702 2.4786 C.3 1 noname -0.0430 9 C6 -1.4101 -1.8403 1.6044 C.2 1 noname 0.0543 10 C7 -1.2071 -4.1555 2.5743 C.3 1 noname 0.0067 11 C8 0.2140 -4.6887 2.8550 C.3 1 noname -0.0379 12 C9 2.8367 2.7916 2.8977 C.3 1 noname -0.0642 13 O2 -1.4373 -0.6210 1.9085 O.2 1 noname -0.2883 14 C10 -1.8633 -2.1749 0.2218 C.3 1 noname 0.0901 15 N3 -1.4229 -3.4689 -0.3434 N.3 1 noname -0.3195 16 C11 -1.5640 -1.0014 -0.7841 C.3 1 noname 0.0326 17 C12 -0.1108 -0.5844 -0.8890 C.2 1 noname -0.0508 18 C13 -2.3261 -1.1298 -2.0814 C.2 1 noname -0.0508 19 C14 0.1950 0.8243 -0.9723 C.2 1 noname -0.0545 20 C15 0.9563 -1.5535 -1.0021 C.2 1 noname -0.0545 21 C16 -3.7526 -1.3400 -2.0453 C.2 1 noname -0.0545 22 C17 -1.6672 -1.0856 -3.3630 C.2 1 noname -0.0545 23 C18 1.5458 1.2614 -1.1681 C.2 1 noname -0.0599 24 C19 2.3076 -1.1318 -1.1891 C.2 1 noname -0.0599 25 C20 -4.4969 -1.5938 -3.2380 C.2 1 noname -0.0599 26 C21 -2.3837 -1.3116 -4.5749 C.2 1 noname -0.0599 27 C22 2.5746 0.2713 -1.2670 C.2 1 noname -0.0615 28 C23 -3.7855 -1.5855 -4.4807 C.2 1 noname -0.0615 29 H1 1.2507 -0.9763 2.0519 H 1 noname 0.1310 30 H2 -0.9234 -2.4447 4.5693 H 1 noname 0.0568 31 H3 1.8206 0.7088 4.3867 H 1 noname 0.0432 32 H4 3.1135 0.0646 3.1710 H 1 noname 0.0432 33 H5 1.7124 -3.1675 3.1152 H 1 noname 0.0288 34 H6 1.0178 -3.9257 4.6985 H 1 noname 0.0288 35 H7 2.1660 1.3793 1.4667 H 1 noname 0.0277 36 H8 0.8732 2.0235 2.6824 H 1 noname 0.0277 37 H9 -1.8524 -4.3775 3.4242 H 1 noname 0.0436 38 H10 -1.5114 -4.4453 1.5686 H 1 noname 0.0436 39 H11 0.7411 -4.7589 1.9035 H 1 noname 0.0280 40 H12 0.1238 -5.5670 3.4942 H 1 noname 0.0280 41 H13 2.8807 2.8434 3.9856 H 1 noname 0.0231 42 H14 3.8323 2.5889 2.5030 H 1 noname 0.0231 43 H15 2.4759 3.7414 2.5030 H 1 noname 0.0231 44 H16 -2.9234 -2.3651 0.3892 H 1 noname 0.0569 45 H17 -2.1006 -4.1925 -0.5364 H 1 noname 0.1191 46 H18 -0.4445 -3.6289 -0.5364 H 1 noname 0.1191 47 H19 -1.9724 -0.0790 -0.3712 H 1 noname 0.0423 48 H20 -0.6007 1.5643 -0.8868 H 1 noname 0.0625 49 H21 0.7385 -2.6200 -0.9455 H 1 noname 0.0625 50 H22 -4.2814 -1.3063 -1.0928 H 1 noname 0.0625 51 H23 -0.5989 -0.8757 -3.4170 H 1 noname 0.0625 52 H24 1.7851 2.3224 -1.2401 H 1 noname 0.0622 53 H25 3.1134 -1.8612 -1.2703 H 1 noname 0.0622 54 H26 -5.5690 -1.7868 -3.2011 H 1 noname 0.0622 55 H27 -1.8775 -1.2762 -5.5396 H 1 noname 0.0622 56 H28 3.6045 0.5994 -1.4074 H 1 noname 0.0622 57 H29 -4.3364 -1.7974 -5.3971 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 2 13 9 14 1 14 10 11 1 15 14 15 1 16 14 16 1 17 16 17 1 18 16 18 1 19 17 19 2 20 17 20 1 21 18 21 2 22 18 22 1 23 19 23 1 24 20 24 2 25 21 25 1 26 22 26 2 27 23 27 2 28 24 27 1 29 25 28 2 30 26 28 1 31 3 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 7 33 1 36 7 34 1 37 8 35 1 38 8 36 1 39 10 37 1 40 10 38 1 41 11 39 1 42 11 40 1 43 12 41 1 44 12 42 1 45 12 43 1 46 14 44 1 47 15 45 1 48 15 46 1 49 16 47 1 50 19 48 1 51 20 49 1 52 21 50 1 53 22 51 1 54 23 52 1 55 24 53 1 56 25 54 1 57 26 55 1 58 27 56 1 59 28 57 1 @SUBSTRUCTURE 1 noname 1