@MOLECULE 50180636 54 58 1 SMALL USER_CHARGES @ATOM 1 S1 8.6004 8.4091 -0.4274 S.3 1 noname -0.1565 2 C1 7.5702 7.3630 -1.5366 C.3 1 noname 0.0234 3 C2 7.7580 8.4978 1.2174 C.3 1 noname -0.0008 4 C3 7.1241 6.2241 -0.6918 C.2 1 noname -0.0226 5 C4 6.3931 7.7646 1.2020 C.3 1 noname 0.0505 6 C5 7.3506 4.8843 -1.1064 C.2 1 noname 0.0454 7 C6 6.5259 6.4209 0.5862 C.2 1 noname 0.0203 8 N1 6.9739 3.8616 -0.3038 N.2 1 noname -0.2390 9 N2 7.8831 4.4959 -2.3050 N.3 1 noname -0.0904 10 N3 6.1320 5.3401 1.3098 N.2 1 noname -0.2589 11 C7 6.3562 4.0639 0.8633 C.2 1 noname 0.0897 12 C8 9.3202 4.5079 -2.5355 C.3 1 noname 0.0281 13 C9 6.9717 3.9477 -3.2917 C.3 1 noname 0.0281 14 N4 6.0007 2.9313 1.4859 N.3 1 noname 0.0664 15 C10 9.8204 3.2269 -3.2866 C.3 1 noname 0.0599 16 C11 7.3715 2.4800 -3.6169 C.3 1 noname 0.0599 17 N5 5.3901 3.0526 2.5401 N.2 1 noname -0.2655 18 O1 8.8011 2.1799 -3.4328 O.3 1 noname -0.3786 19 C12 4.9601 2.1337 3.3061 C.2 1 noname 0.0525 20 C13 4.3032 2.5039 4.4507 C.2 1 noname 0.0761 21 C14 3.8653 1.4716 5.3058 C.2 1 noname 0.0983 22 C15 4.0627 3.8631 4.8057 C.2 1 noname 0.0260 23 O2 4.0713 0.2777 4.9979 O.2 1 noname -0.2895 24 C16 3.1975 1.7815 6.5040 C.2 1 noname 0.0352 25 O3 3.4161 4.1613 5.9662 O.3 1 noname -0.1994 26 C17 2.9815 3.1779 6.8162 C.2 1 noname 0.0643 27 C18 2.7496 0.7535 7.3809 C.2 1 noname 0.0457 28 C19 2.3143 3.5668 8.0089 C.2 1 noname 0.0065 29 C20 2.0830 1.1564 8.5720 C.2 1 noname 0.0018 30 C21 1.8691 2.5337 8.8808 C.2 1 noname 0.0234 31 C22 1.6290 0.1849 9.4564 C.2 1 noname 0.0826 32 O4 1.0416 0.5218 10.5071 O.2 1 noname -0.2600 33 O5 1.8226 -1.1224 9.1807 O.3 1 noname -0.2192 34 H1 6.6467 7.8758 -1.8056 H 1 noname 0.0432 35 H2 8.1818 6.8998 -2.3109 H 1 noname 0.0432 36 H3 8.3329 7.9303 1.9492 H 1 noname 0.0384 37 H4 7.4791 9.5307 1.4257 H 1 noname 0.0384 38 H5 6.1090 7.5877 2.2393 H 1 noname 0.0340 39 H6 5.7309 8.3273 0.5440 H 1 noname 0.0340 40 H7 9.4877 5.3597 -3.1947 H 1 noname 0.0459 41 H8 9.7606 4.4953 -1.5386 H 1 noname 0.0459 42 H9 5.9950 3.9301 -2.8080 H 1 noname 0.0459 43 H10 7.1236 4.5439 -4.1915 H 1 noname 0.0459 44 H11 6.1914 1.9935 1.1630 H 1 noname 0.1592 45 H12 10.0523 3.5268 -4.3085 H 1 noname 0.0580 46 H13 10.5909 2.7727 -2.6636 H 1 noname 0.0580 47 H14 6.8622 1.8474 -2.8897 H 1 noname 0.0580 48 H15 7.1955 2.3354 -4.6828 H 1 noname 0.0580 49 H16 5.1415 1.1024 3.0034 H 1 noname 0.0861 50 H17 4.3806 4.6935 4.1752 H 1 noname 0.0909 51 H18 2.9106 -0.2995 7.1497 H 1 noname 0.0639 52 H19 2.1501 4.6180 8.2460 H 1 noname 0.0650 53 H20 1.3542 2.8025 9.8032 H 1 noname 0.0632 54 H21 1.8955 -1.6151 10.0013 H 1 noname 0.2216 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 7 1 8 6 8 1 9 6 9 1 10 7 10 2 11 8 11 2 12 9 12 1 13 9 13 1 14 10 11 1 15 11 14 1 16 12 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 16 18 1 21 17 19 2 22 19 20 1 23 20 21 1 24 20 22 2 25 21 23 2 26 21 24 1 27 22 25 1 28 24 26 2 29 24 27 1 30 25 26 1 31 26 28 1 32 27 29 2 33 28 30 2 34 29 31 1 35 29 30 1 36 31 32 2 37 31 33 1 38 2 34 1 39 2 35 1 40 3 36 1 41 3 37 1 42 5 38 1 43 5 39 1 44 12 40 1 45 12 41 1 46 13 42 1 47 13 43 1 48 14 44 1 49 15 45 1 50 15 46 1 51 16 47 1 52 16 48 1 53 19 49 1 54 22 50 1 55 27 51 1 56 28 52 1 57 30 53 1 58 33 54 1 @SUBSTRUCTURE 1 noname 1