@MOLECULE DB03914 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 3.9777 -1.5278 3.1900 O.2 1 noname -0.2775 2 C1 4.3292 -0.9315 2.1445 C.2 1 noname 0.0806 3 N1 5.5848 -0.6051 1.7809 N.3 1 noname 0.0611 4 C2 3.5485 -0.3195 1.2253 C.2 1 noname 0.0752 5 C3 5.5325 -0.0581 0.5623 C.2 1 noname 0.0068 6 C4 6.7186 -0.7315 2.6289 C.3 1 noname 0.0985 7 N2 4.2933 0.0548 0.2549 N.2 1 noname -0.1986 8 C5 2.2643 0.0245 1.4280 C.2 1 noname 0.0310 9 C6 6.5357 0.4288 -0.3777 C.3 1 noname 0.0844 10 C7 6.9928 0.4818 3.4139 C.2 1 noname 0.1427 11 C8 1.4176 0.7977 0.6562 C.2 1 noname -0.0215 12 N3 6.3753 1.8717 -0.6219 N.3 1 noname -0.3197 13 C9 8.0246 0.1712 -0.0650 C.3 1 noname 0.0731 14 O2 7.3378 0.3468 4.5960 O.2 1 noname -0.2504 15 O3 6.9538 1.7320 2.9072 O.3 1 noname -0.2146 16 C10 0.1613 1.2579 1.0498 C.2 1 noname -0.0265 17 C11 1.6166 1.2954 -0.6396 C.2 1 noname -0.0973 18 O4 8.5282 0.9617 1.0170 O.3 1 noname -0.3912 19 C12 8.8615 0.4311 -1.3191 C.3 1 noname -0.0370 20 C13 -0.3702 1.9668 -0.0536 C.2 1 noname -0.0864 21 C14 -0.5600 1.1264 2.2744 C.2 1 noname -0.0379 22 N4 0.5328 1.9883 -1.0442 N.3 1 noname -0.0706 23 C15 -1.6730 2.5446 -0.0297 C.2 1 noname -0.0437 24 C16 -1.8596 1.7172 2.3175 C.2 1 noname -0.0537 25 C17 -2.4078 2.4012 1.1854 C.2 1 noname -0.0511 26 H1 6.4586 -1.5128 3.3431 H 1 noname 0.0548 27 H2 7.5668 -0.8669 1.9578 H 1 noname 0.0548 28 H3 1.8502 -0.3820 2.3508 H 1 noname 0.0654 29 H4 6.2564 -0.1710 -1.2440 H 1 noname 0.0568 30 H5 7.1896 2.4633 -0.7056 H 1 noname 0.1191 31 H6 5.4510 2.2701 -0.7056 H 1 noname 0.1191 32 H7 8.1399 -0.8451 0.3118 H 1 noname 0.0618 33 H8 6.9339 2.3681 3.6259 H 1 noname 0.2213 34 H9 2.5048 1.1602 -1.2567 H 1 noname 0.0795 35 H10 8.8516 0.3838 1.7120 H 1 noname 0.2105 36 H11 9.1572 -0.5199 -1.7622 H 1 noname 0.0257 37 H12 8.2716 0.9992 -2.0384 H 1 noname 0.0257 38 H13 9.7521 0.9992 -1.0503 H 1 noname 0.0257 39 H14 -0.1399 0.6019 3.1326 H 1 noname 0.0629 40 H15 0.4170 2.4457 -1.9372 H 1 noname 0.1522 41 H16 -2.0846 3.0674 -0.8930 H 1 noname 0.0642 42 H17 -2.4455 1.6444 3.2338 H 1 noname 0.0622 43 H18 -3.4105 2.8237 1.2502 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 22 1 25 21 24 2 26 23 25 2 27 24 25 1 28 6 26 1 29 6 27 1 30 8 28 1 31 9 29 1 32 12 30 1 33 12 31 1 34 13 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 19 38 1 41 21 39 1 42 22 40 1 43 23 41 1 44 24 42 1 45 25 43 1 @SUBSTRUCTURE 1 noname 1