@MOLECULE DB07276 44 45 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3537 -1.7233 -1.5808 O.2 1 noname -0.2850 2 C1 -0.9502 -1.1742 -0.5329 C.2 1 noname 0.0426 3 N1 -1.5795 -1.4020 0.6280 N.3 1 noname -0.0652 4 C2 0.1513 -0.3273 -0.5718 C.2 1 noname 0.0565 5 C3 -2.6969 -2.2610 0.6675 C.3 1 noname 0.0308 6 N2 0.9836 -0.2030 0.5358 N.2 1 noname -0.1803 7 C4 0.4439 0.4288 -1.7535 C.2 1 noname 0.0081 8 C5 -3.1993 -2.3435 2.0358 C.2 1 noname -0.0080 9 C6 2.1016 0.6232 0.5697 C.2 1 noname 0.1066 10 C7 1.5962 1.2918 -1.7435 C.2 1 noname 0.0188 11 C8 -4.3038 -3.1367 2.3240 C.2 1 noname -0.0036 12 C9 -2.5731 -1.6289 3.0503 C.2 1 noname -0.0118 13 O2 2.8632 0.6920 1.6822 O.3 1 noname -0.2322 14 C10 2.4398 1.4028 -0.5880 C.2 1 noname 0.0614 15 O3 -4.9120 -3.8307 1.3387 O.3 1 noname -0.2773 16 C11 -4.7821 -3.2152 3.6268 C.2 1 noname -0.0180 17 C12 -3.0514 -1.7074 4.3531 C.2 1 noname -0.0097 18 C13 2.3731 1.7217 2.5284 C.3 1 noname 0.0523 19 C14 3.4717 2.1802 -0.5891 C.1 1 noname 0.0847 20 C15 -5.9339 -3.0331 0.7591 C.3 1 noname 0.0423 21 C16 -4.1559 -2.5006 4.6413 C.2 1 noname -0.0196 22 O4 -2.4432 -1.0134 5.3384 O.3 1 noname -0.2791 23 C17 3.2362 1.7996 3.7893 C.3 1 noname -0.0410 24 N3 4.3887 2.8709 -0.5901 N.1 1 noname -0.1789 25 C18 -1.4213 -1.8110 5.9180 C.3 1 noname 0.0423 26 H1 -1.2214 -0.9387 1.4509 H 1 noname 0.1317 27 H2 -3.4693 -1.7824 0.0654 H 1 noname 0.0484 28 H3 -2.3290 -3.2504 0.3956 H 1 noname 0.0484 29 H4 -0.1922 0.3499 -2.6352 H 1 noname 0.0647 30 H5 1.8359 1.8753 -2.6324 H 1 noname 0.0638 31 H6 -1.7070 -1.0069 2.8243 H 1 noname 0.0654 32 H7 -5.6483 -3.8371 3.8528 H 1 noname 0.0651 33 H8 2.5087 2.6472 1.9687 H 1 noname 0.0569 34 H9 1.3728 1.4046 2.8230 H 1 noname 0.0569 35 H10 -6.5260 -2.5709 1.5490 H 1 noname 0.0535 36 H11 -5.4824 -2.2565 0.1417 H 1 noname 0.0535 37 H12 -6.5777 -3.6596 0.1417 H 1 noname 0.0535 38 H13 -4.5310 -2.5621 5.6629 H 1 noname 0.0651 39 H14 3.4708 0.7918 4.1319 H 1 noname 0.0254 40 H15 4.1608 2.3313 3.5644 H 1 noname 0.0254 41 H16 2.6920 2.3313 4.5698 H 1 noname 0.0254 42 H17 -1.4905 -1.7570 7.0045 H 1 noname 0.0535 43 H18 -1.5421 -2.8457 5.5973 H 1 noname 0.0535 44 H19 -0.4469 -1.4426 5.5973 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 8 11 2 11 8 12 1 12 9 13 1 13 9 14 2 14 10 14 1 15 11 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 1 20 15 20 1 21 16 21 2 22 17 22 1 23 17 21 1 24 18 23 1 25 19 24 3 26 22 25 1 27 3 26 1 28 5 27 1 29 5 28 1 30 7 29 1 31 10 30 1 32 12 31 1 33 16 32 1 34 18 33 1 35 18 34 1 36 20 35 1 37 20 36 1 38 20 37 1 39 21 38 1 40 23 39 1 41 23 40 1 42 23 41 1 43 25 42 1 44 25 43 1 45 25 44 1 @SUBSTRUCTURE 1 noname 1