@MOLECULE DB02146 63 63 1 SMALL USER_CHARGES @ATOM 1 S1 -0.5720 -1.4497 -0.2494 S.3 1 noname -0.0690 2 C1 0.7633 -0.4588 0.2283 C.2 1 noname 0.0090 3 C2 -2.0953 -0.4970 -0.1403 C.3 1 noname 0.0309 4 N1 0.7211 0.8652 0.0263 N.2 1 noname -0.1868 5 N2 1.8397 -1.0153 0.8003 N.3 1 noname 0.0193 6 C3 -3.2762 -1.3733 -0.5627 C.3 1 noname 0.1256 7 C4 1.7554 1.6327 0.3963 C.2 1 noname 0.0204 8 C5 2.8740 -0.2478 1.1703 C.2 1 noname -0.0651 9 N3 -4.4399 -0.6456 -0.4794 N.2 1 noname -0.2228 10 C6 -3.3609 -2.5086 0.3027 C.2 1 noname 0.0337 11 N4 1.7143 2.9221 0.1996 N.2 1 noname -0.2164 12 N5 2.8318 1.0762 0.9683 N.3 1 noname 0.0319 13 N6 3.9223 -0.7898 1.7273 N.2 1 noname -0.2474 14 C7 -5.1531 -0.4625 -1.5202 C.2 1 noname 0.0210 15 O1 -4.3119 -3.4061 0.1227 O.3 1 noname -0.2581 16 N7 -2.5179 -2.6538 1.2481 N.2 1 noname -0.2149 17 C8 0.6097 3.4932 -0.3874 C.3 1 noname 0.0396 18 C9 3.9656 -2.1484 1.9346 C.3 1 noname 0.0473 19 O2 -4.7745 -0.9715 -2.6778 O.3 1 noname -0.2650 20 C10 -6.3634 0.2944 -1.4336 C.3 1 noname 0.0135 21 C11 -2.5994 -3.7454 2.0802 C.3 1 noname 0.1273 22 C12 0.8166 5.0049 -0.5007 C.3 1 noname -0.0454 23 C13 5.2934 -2.5212 2.5969 C.3 1 noname -0.0428 24 C14 2.8076 -2.5626 2.8448 C.3 1 noname -0.0428 25 C15 -7.5291 -0.6429 -1.1120 C.3 1 noname -0.0208 26 C16 -1.5302 -3.6819 3.0724 C.2 1 noname 0.1461 27 C17 -8.8239 0.1668 -1.0192 C.3 1 noname 0.0917 28 O3 -0.6840 -4.5995 3.1390 O.2 1 noname -0.2479 29 O4 -1.4554 -2.6321 3.9179 O.3 1 noname -0.2127 30 N8 -9.9379 -0.7288 -0.7119 N.3 1 noname -0.3194 31 C18 -9.0731 0.8338 -2.2938 C.2 1 noname 0.1437 32 O5 -9.1460 2.0807 -2.3430 O.2 1 noname -0.2496 33 O6 -9.2248 0.1040 -3.4193 O.3 1 noname -0.2140 34 H1 -2.3033 -0.2627 0.9037 H 1 noname 0.0412 35 H2 -2.0802 0.2989 -0.8849 H 1 noname 0.0412 36 H3 1.8715 -2.0133 0.9525 H 1 noname 0.1388 37 H4 -3.2255 -1.7256 -1.5930 H 1 noname 0.0650 38 H5 3.6113 1.6547 1.2472 H 1 noname 0.1399 39 H6 -4.6322 -3.7084 0.9757 H 1 noname 0.2196 40 H7 0.5763 3.0711 -1.3917 H 1 noname 0.0512 41 H8 -0.2067 3.3058 0.3101 H 1 noname 0.0512 42 H9 3.8726 -2.5678 0.9328 H 1 noname 0.0546 43 H10 -4.7912 -1.9300 -2.6267 H 1 noname 0.2195 44 H11 -6.2290 0.9659 -0.5856 H 1 noname 0.0354 45 H12 -6.5261 0.7021 -2.4312 H 1 noname 0.0354 46 H13 -3.5487 -3.6456 2.6065 H 1 noname 0.0624 47 H14 -2.4157 -4.6137 1.4475 H 1 noname 0.0624 48 H15 0.8761 5.4393 0.4973 H 1 noname 0.0249 49 H16 1.7424 5.2055 -1.0400 H 1 noname 0.0249 50 H17 -0.0212 5.4469 -1.0400 H 1 noname 0.0249 51 H18 5.1805 -2.4895 3.6806 H 1 noname 0.0252 52 H19 5.5824 -3.5267 2.2910 H 1 noname 0.0252 53 H20 6.0635 -1.8130 2.2910 H 1 noname 0.0252 54 H21 3.1083 -2.4551 3.8870 H 1 noname 0.0252 55 H22 1.9451 -1.9259 2.6480 H 1 noname 0.0252 56 H23 2.5446 -3.6019 2.6480 H 1 noname 0.0252 57 H24 -7.6378 -1.3137 -1.9642 H 1 noname 0.0292 58 H25 -7.3407 -1.0500 -0.1185 H 1 noname 0.0292 59 H26 -8.7738 0.9288 -0.2414 H 1 noname 0.0571 60 H27 -1.4780 -2.9487 4.8239 H 1 noname 0.2213 61 H28 -10.8707 -0.3565 -0.6058 H 1 noname 0.1191 62 H29 -9.7746 -1.7199 -0.6058 H 1 noname 0.1191 63 H30 -9.1954 -0.8305 -3.2012 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 2 11 7 12 1 12 8 13 2 13 8 12 1 14 9 14 2 15 10 15 1 16 10 16 2 17 11 17 1 18 13 18 1 19 14 19 1 20 14 20 1 21 16 21 1 22 17 22 1 23 18 23 1 24 18 24 1 25 20 25 1 26 21 26 1 27 25 27 1 28 26 28 2 29 26 29 1 30 27 30 1 31 27 31 1 32 31 32 2 33 31 33 1 34 3 34 1 35 3 35 1 36 5 36 1 37 6 37 1 38 12 38 1 39 15 39 1 40 17 40 1 41 17 41 1 42 18 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 51 23 51 1 52 23 52 1 53 23 53 1 54 24 54 1 55 24 55 1 56 24 56 1 57 25 57 1 58 25 58 1 59 27 59 1 60 29 60 1 61 30 61 1 62 30 62 1 63 33 63 1 @SUBSTRUCTURE 1 noname 1