@MOLECULE 50314346 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 2.1448 -1.4573 -0.0479 O.2 1 noname -0.2789 2 C1 1.5060 -0.3993 -0.2352 C.2 1 noname 0.1111 3 C2 0.3146 0.1216 0.4133 C.2 1 noname 0.0421 4 C3 1.7238 0.6926 -1.1695 C.2 1 noname 0.0604 5 C4 -0.4015 -0.3928 1.5309 C.2 1 noname 0.0474 6 C5 -0.0937 1.2923 -0.2577 C.2 1 noname 0.0508 7 O2 0.7396 1.6124 -1.2597 O.3 1 noname -0.1827 8 C6 2.8599 0.8120 -1.8573 C.2 1 noname 0.0302 9 O3 0.0033 -1.5018 2.1858 O.3 1 noname -0.2765 10 C7 -1.5721 0.3276 1.9224 C.2 1 noname -0.0267 11 C8 -1.2631 2.0148 0.1140 C.2 1 noname -0.0239 12 C9 3.2969 1.8616 -2.6463 C.2 1 noname -0.0168 13 C10 -1.9981 1.5029 1.2238 C.2 1 noname -0.0231 14 C11 4.4405 1.9107 -3.4610 C.2 1 noname -0.0337 15 C12 2.7423 3.1482 -2.6901 C.2 1 noname -0.0980 16 C13 5.4404 0.9817 -3.9211 C.2 1 noname -0.0062 17 C14 4.5378 3.2547 -3.8606 C.2 1 noname 0.0770 18 N1 3.4975 3.9780 -3.4121 N.3 1 noname -0.0242 19 N2 5.4060 -0.3830 -3.6470 N.3 1 noname -0.1279 20 C15 6.5128 1.4959 -4.7327 C.2 1 noname -0.0626 21 N3 5.5813 3.6925 -4.6215 N.2 1 noname -0.2869 22 C16 3.2524 5.3448 -3.6564 C.3 1 noname -0.0597 23 C17 4.2341 -1.1713 -4.0060 C.3 1 noname 0.0038 24 C18 6.5691 -1.0776 -3.1278 C.3 1 noname 0.0038 25 C19 6.5719 2.8587 -5.0631 C.2 1 noname -0.0081 26 C20 4.4852 -2.6748 -4.4203 C.3 1 noname -0.0288 27 C21 7.0887 -2.0994 -4.1886 C.3 1 noname -0.0288 28 C22 5.9761 -2.9783 -4.8404 C.3 1 noname 0.0349 29 C23 6.2703 -4.3889 -4.6058 C.2 1 noname 0.0341 30 O4 6.6135 -5.1226 -5.5579 O.2 1 noname -0.2974 31 N4 6.1724 -4.8972 -3.3698 N.3 1 noname -0.0899 32 H1 3.5123 -0.0560 -1.7628 H 1 noname 0.0658 33 H2 -0.0513 -1.3522 3.1325 H 1 noname 0.2182 34 H3 -2.1534 -0.0274 2.7733 H 1 noname 0.0650 35 H4 -1.5782 2.9104 -0.4214 H 1 noname 0.0650 36 H5 -2.9027 2.0198 1.5441 H 1 noname 0.0624 37 H6 1.8177 3.4706 -2.2113 H 1 noname 0.0798 38 H7 7.2981 0.8383 -5.1057 H 1 noname 0.0655 39 H8 3.1579 5.8724 -2.7073 H 1 noname 0.0436 40 H9 4.0810 5.7665 -4.2254 H 1 noname 0.0436 41 H10 2.3290 5.4524 -4.2254 H 1 noname 0.0436 42 H11 3.6495 -1.1913 -3.0863 H 1 noname 0.0435 43 H12 3.8454 -0.6621 -4.8879 H 1 noname 0.0435 44 H13 7.3317 -0.3096 -2.9983 H 1 noname 0.0435 45 H14 6.2103 -1.6401 -2.2659 H 1 noname 0.0435 46 H15 7.3855 3.2687 -5.6614 H 1 noname 0.0840 47 H16 4.3029 -3.2657 -3.5227 H 1 noname 0.0287 48 H17 3.8843 -2.8420 -5.3142 H 1 noname 0.0287 49 H18 7.5022 -1.4990 -4.9989 H 1 noname 0.0287 50 H19 7.7287 -2.7922 -3.6422 H 1 noname 0.0287 51 H20 6.0450 -2.7910 -5.9120 H 1 noname 0.0398 52 H21 7.0075 -5.0888 -2.8350 H 1 noname 0.1271 53 H22 5.2636 -5.0888 -2.9731 H 1 noname 0.1271 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 2 23 17 18 1 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 2 28 21 25 1 29 23 26 1 30 24 27 1 31 26 28 1 32 27 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 8 32 1 37 9 33 1 38 10 34 1 39 11 35 1 40 13 36 1 41 15 37 1 42 20 38 1 43 22 39 1 44 22 40 1 45 22 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 24 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 31 52 1 57 31 53 1 @SUBSTRUCTURE 1 noname 1