@MOLECULE DB01897 50 55 1 SMALL USER_CHARGES @ATOM 1 S1 1.7719 -0.1947 0.0607 S.3 1 noname -0.1375 2 C1 2.0659 1.5426 -0.0417 C.2 1 noname 0.1406 3 C2 0.0497 -0.0705 0.3852 C.2 1 noname 0.0388 4 N1 0.8683 2.1149 0.1699 N.2 1 noname -0.1778 5 N2 3.1790 2.2901 -0.2510 N.3 1 noname 0.1425 6 C3 -0.2076 1.3235 0.3086 C.2 1 noname 0.0349 7 C4 -0.9797 -1.0109 0.6814 C.2 1 noname -0.0155 8 N3 3.2752 3.4980 -0.8004 N.2 1 noname 0.0712 9 N4 4.3223 1.9309 0.2240 N.2 1 noname -0.2474 10 C5 -1.5212 1.8439 0.4076 C.2 1 noname -0.0088 11 C6 -2.3000 -0.4872 0.8261 C.2 1 noname -0.0471 12 N5 4.4793 3.9110 -0.5308 N.2 1 noname -0.0067 13 C7 2.3712 4.2751 -1.5653 C.2 1 noname 0.0974 14 C8 5.1637 2.9551 0.0928 C.2 1 noname 0.1685 15 C9 -2.5683 0.9136 0.6700 C.2 1 noname -0.0444 16 C10 2.5567 5.6908 -1.7567 C.2 1 noname 0.1344 17 C11 1.2330 3.6667 -2.2024 C.2 1 noname 0.1107 18 C12 6.4568 3.0122 0.5103 C.2 1 noname 0.0614 19 C13 1.5672 6.4474 -2.4760 C.2 1 noname 0.0849 20 C14 0.1954 4.3837 -2.8490 C.2 1 noname 0.0525 21 C15 7.1738 4.1134 0.3052 C.2 1 noname -0.0171 22 C16 1.7749 7.8116 -2.7892 C.2 1 noname 0.0486 23 C17 0.3627 5.7794 -2.9359 C.2 1 noname 0.1045 24 C18 8.4668 4.1705 0.7227 C.2 1 noname -0.0447 25 O1 2.8034 8.4332 -2.4454 O.2 1 noname -0.2866 26 N6 0.7639 8.3952 -3.4961 N.3 1 noname -0.0251 27 C19 -0.6681 6.4937 -3.5864 C.2 1 noname 0.0556 28 C20 9.2162 5.3214 0.5084 C.2 1 noname -0.0501 29 C21 9.0391 3.0779 1.3637 C.2 1 noname -0.0501 30 N7 -0.3659 7.7999 -3.8377 N.3 1 noname -0.0247 31 O2 -1.7601 5.9747 -3.9036 O.2 1 noname -0.2861 32 C22 10.5378 5.3798 0.9351 C.2 1 noname -0.0588 33 C23 10.3607 3.1363 1.7904 C.2 1 noname -0.0588 34 C24 11.1100 4.2872 1.5761 C.2 1 noname -0.0612 35 H1 -0.7685 -2.0746 0.7914 H 1 noname 0.0638 36 H2 -1.7170 2.9094 0.2877 H 1 noname 0.0645 37 H3 -3.1177 -1.1690 1.0599 H 1 noname 0.0623 38 H4 -3.5916 1.2798 0.7528 H 1 noname 0.0623 39 H5 3.4418 6.1873 -1.3590 H 1 noname 0.0697 40 H6 1.1504 2.5798 -2.1947 H 1 noname 0.0689 41 H7 6.9235 2.1661 1.0147 H 1 noname 0.0665 42 H8 -0.6849 3.8878 -3.2579 H 1 noname 0.0633 43 H9 6.7070 4.9595 -0.1993 H 1 noname 0.0630 44 H10 0.8608 9.3555 -3.7937 H 1 noname 0.1513 45 H11 8.7675 6.1782 0.0057 H 1 noname 0.0628 46 H12 8.4515 2.1754 1.5318 H 1 noname 0.0628 47 H13 -1.0392 8.3780 -4.3200 H 1 noname 0.1513 48 H14 11.1254 6.2823 0.7670 H 1 noname 0.0622 49 H15 10.8094 2.2795 2.2931 H 1 noname 0.0622 50 H16 12.1464 4.3330 1.9107 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 9 1 10 6 10 1 11 7 11 2 12 8 12 2 13 8 13 1 14 9 14 2 15 10 15 2 16 11 15 1 17 12 14 1 18 13 16 2 19 13 17 1 20 14 18 1 21 16 19 1 22 17 20 2 23 18 21 2 24 19 22 1 25 19 23 2 26 20 23 1 27 21 24 1 28 22 25 2 29 22 26 1 30 23 27 1 31 24 28 2 32 24 29 1 33 26 30 1 34 27 31 2 35 27 30 1 36 28 32 1 37 29 33 2 38 32 34 2 39 33 34 1 40 7 35 1 41 10 36 1 42 11 37 1 43 15 38 1 44 16 39 1 45 17 40 1 46 18 41 1 47 20 42 1 48 21 43 1 49 26 44 1 50 28 45 1 51 29 46 1 52 30 47 1 53 32 48 1 54 33 49 1 55 34 50 1 @SUBSTRUCTURE 1 noname 1