@MOLECULE DB01641 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 3.9768 -1.5271 3.1900 O.2 1 noname -0.2775 2 C1 4.3286 -0.9309 2.1445 C.2 1 noname 0.0806 3 N1 5.5845 -0.6049 1.7811 N.3 1 noname 0.0611 4 C2 3.5486 -0.3190 1.2249 C.2 1 noname 0.0754 5 C3 5.5325 -0.0580 0.5623 C.2 1 noname 0.0068 6 C4 6.7181 -0.7317 2.6293 C.3 1 noname 0.0985 7 N2 4.2935 0.0551 0.2548 N.2 1 noname -0.1986 8 C5 2.2647 0.0254 1.4245 C.2 1 noname 0.0318 9 C6 6.5357 0.4287 -0.3777 C.3 1 noname 0.0844 10 C7 6.9927 0.4816 3.4139 C.2 1 noname 0.1427 11 C8 1.4242 0.7971 0.6491 C.2 1 noname -0.0229 12 N3 6.3755 1.8716 -0.6220 N.3 1 noname -0.3197 13 C9 8.0247 0.1712 -0.0650 C.3 1 noname 0.0731 14 O2 7.3376 0.3470 4.5962 O.2 1 noname -0.2504 15 O3 6.9540 1.7319 2.9067 O.3 1 noname -0.2146 16 C10 0.1700 1.2566 1.0436 C.2 1 noname -0.0289 17 C11 1.6202 1.2965 -0.6456 C.2 1 noname -0.1228 18 O4 8.5281 0.9617 1.0169 O.3 1 noname -0.3912 19 C12 8.8616 0.4312 -1.3191 C.3 1 noname -0.0370 20 C13 -0.5658 1.1449 2.2562 C.2 1 noname -0.0103 21 C14 -0.3606 1.9619 -0.0517 C.2 1 noname -0.0895 22 N4 0.5354 1.9892 -1.0477 N.3 1 noname -0.0848 23 N5 -0.0688 0.5247 3.3371 N.3 1 noname -0.1498 24 C15 -1.8663 1.7199 2.3219 C.2 1 noname -0.0516 25 C16 -1.6612 2.5292 -0.0019 C.2 1 noname -0.0653 26 C17 -2.4152 2.3988 1.1967 C.2 1 noname -0.0510 27 H1 6.4576 -1.5126 3.3437 H 1 noname 0.0548 28 H2 7.5663 -0.8677 1.9583 H 1 noname 0.0548 29 H3 1.8457 -0.3784 2.3462 H 1 noname 0.0654 30 H4 6.2563 -0.1713 -1.2437 H 1 noname 0.0568 31 H5 7.1898 2.4631 -0.7058 H 1 noname 0.1191 32 H6 5.4511 2.2700 -0.7058 H 1 noname 0.1191 33 H7 8.1401 -0.8450 0.3119 H 1 noname 0.0618 34 H8 6.9343 2.3683 3.6252 H 1 noname 0.2213 35 H9 2.5077 1.1626 -1.2641 H 1 noname 0.0795 36 H10 8.8515 0.3839 1.7120 H 1 noname 0.2105 37 H11 9.1573 -0.5198 -1.7622 H 1 noname 0.0257 38 H12 8.2716 0.9993 -2.0383 H 1 noname 0.0257 39 H13 9.7522 0.9993 -1.0503 H 1 noname 0.0257 40 H14 0.4150 2.4483 -1.9393 H 1 noname 0.1522 41 H15 0.9129 0.2913 3.3787 H 1 noname 0.1243 42 H16 -0.6765 0.2913 4.1094 H 1 noname 0.1243 43 H17 -2.4465 1.6398 3.2411 H 1 noname 0.0639 44 H18 -2.0718 3.0533 -0.8650 H 1 noname 0.0642 45 H19 -3.4184 2.8211 1.2532 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 7 2 10 6 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 10 14 2 15 10 15 1 16 11 16 1 17 11 17 2 18 13 18 1 19 13 19 1 20 16 20 2 21 16 21 1 22 17 22 1 23 20 23 1 24 20 24 1 25 21 25 2 26 21 22 1 27 24 26 2 28 25 26 1 29 6 27 1 30 6 28 1 31 8 29 1 32 9 30 1 33 12 31 1 34 12 32 1 35 13 33 1 36 15 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 19 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 25 44 1 47 26 45 1 @SUBSTRUCTURE 1 noname 1