@MOLECULE DB07125 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 6.7192 -3.3451 -0.7807 O.2 1 noname -0.2598 2 C1 6.4035 -2.2365 -0.2970 C.2 1 noname 0.0845 3 O2 7.3610 -1.4035 0.1632 O.3 1 noname -0.2191 4 C2 5.0666 -1.8615 -0.2329 C.2 1 noname 0.0011 5 C3 4.7155 -0.6288 0.3050 C.2 1 noname 0.0019 6 C4 4.0807 -2.7192 -0.7067 C.2 1 noname 0.0019 7 C5 3.3786 -0.2538 0.3690 C.2 1 noname -0.0202 8 C6 2.7438 -2.3442 -0.6427 C.2 1 noname -0.0202 9 C7 2.3927 -1.1115 -0.1048 C.2 1 noname -0.0062 10 C8 1.0558 -0.7365 -0.0407 C.2 1 noname -0.0388 11 N1 0.4808 0.0648 0.8718 N.3 1 noname -0.0494 12 C9 0.0289 -1.1154 -0.9136 C.2 1 noname 0.0296 13 N2 1.0150 0.6300 1.9523 N.2 1 noname -0.2822 14 C10 -0.8378 0.2020 0.5535 C.2 1 noname -0.0212 15 N3 -1.1244 -0.5272 -0.5339 N.2 1 noname -0.2243 16 C11 0.2554 1.3849 2.8187 C.2 1 noname 0.0447 17 C12 -1.6944 0.9894 1.3665 C.2 1 noname 0.0167 18 N4 0.8047 1.9268 3.9142 N.3 1 noname -0.0985 19 C13 -1.1212 1.5775 2.5282 C.2 1 noname 0.0186 20 C14 1.8440 2.8012 3.5354 C.3 1 noname 0.0357 21 C15 2.4712 3.4200 4.7863 C.3 1 noname 0.0589 22 C16 1.2786 3.9106 2.6463 C.3 1 noname -0.0380 23 O3 2.9959 2.3903 5.6115 O.3 1 noname -0.3946 24 C17 2.4063 4.8593 2.2353 C.3 1 noname -0.0638 25 H1 7.3552 -1.4086 1.1232 H 1 noname 0.2216 26 H2 5.4886 0.0437 0.6765 H 1 noname 0.0631 27 H3 4.3560 -3.6859 -1.1285 H 1 noname 0.0631 28 H4 3.1033 0.7128 0.7908 H 1 noname 0.0629 29 H5 1.9707 -3.0168 -1.0142 H 1 noname 0.0629 30 H6 0.1158 -1.7794 -1.7737 H 1 noname 0.0861 31 H7 -2.7439 1.1356 1.1107 H 1 noname 0.0661 32 H8 0.4932 1.7155 4.8514 H 1 noname 0.1301 33 H9 -1.7382 2.1772 3.1974 H 1 noname 0.0657 34 H10 2.5570 2.1784 2.9953 H 1 noname 0.0492 35 H11 3.3327 4.0107 4.4751 H 1 noname 0.0580 36 H12 1.6751 3.8827 5.3696 H 1 noname 0.0580 37 H13 0.9220 3.4319 1.7343 H 1 noname 0.0280 38 H14 0.5905 4.4884 3.2634 H 1 noname 0.0280 39 H15 2.8754 2.6269 6.5340 H 1 noname 0.2100 40 H16 2.8854 5.2623 3.1276 H 1 noname 0.0231 41 H17 3.1414 4.3147 1.6428 H 1 noname 0.0231 42 H18 1.9956 5.6768 1.6428 H 1 noname 0.0231 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 2 9 8 9 1 10 9 10 1 11 10 11 1 12 10 12 2 13 11 13 1 14 11 14 1 15 12 15 1 16 13 16 2 17 14 17 1 18 14 15 2 19 16 18 1 20 16 19 1 21 17 19 2 22 20 18 1 23 20 21 1 24 20 22 1 25 21 23 1 26 22 24 1 27 3 25 1 28 5 26 1 29 6 27 1 30 7 28 1 31 8 29 1 32 12 30 1 33 17 31 1 34 18 32 1 35 19 33 1 36 20 34 1 37 21 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 24 42 1 @SUBSTRUCTURE 1 noname 1