@MOLECULE DB06845 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 -4.9860 -4.1884 -1.4893 O.2 1 noname -0.2904 2 C1 -4.2385 -4.8118 -0.7050 C.2 1 noname 0.0474 3 N1 -2.9769 -5.4429 -1.0862 N.3 1 noname -0.0715 4 C2 -4.5221 -5.0194 0.7958 C.3 1 noname 0.0907 5 C3 -2.4649 -4.7693 -2.2828 C.3 1 noname 0.0278 6 N2 -5.6248 -4.2360 1.3812 N.3 1 noname -0.0572 7 C4 -5.1619 -6.3958 1.0046 C.3 1 noname -0.0274 8 C5 -1.4915 -5.6542 -2.9085 C.2 1 noname -0.0443 9 C6 -5.6510 -2.7610 1.3888 C.2 1 noname 0.0523 10 C7 -5.6932 -4.8205 2.7288 C.3 1 noname 0.0067 11 C8 -5.7569 -6.3085 2.4184 C.3 1 noname -0.0379 12 C9 -0.1401 -5.6562 -2.4582 C.2 1 noname -0.0439 13 C10 -1.9743 -6.5133 -3.9590 C.2 1 noname -0.0439 14 O2 -4.6857 -1.9726 1.4849 O.2 1 noname -0.2896 15 C11 -7.1491 -2.4199 1.2502 C.3 1 noname 0.0704 16 C12 0.7801 -6.5707 -3.0731 C.2 1 noname -0.0343 17 C13 -1.0545 -7.4178 -4.5620 C.2 1 noname -0.0343 18 N3 -7.3358 -0.9763 1.0516 N.3 1 noname -0.3060 19 C14 0.3069 -7.4357 -4.1079 C.2 1 noname -0.0251 20 C15 -8.6985 -0.5209 1.3871 C.3 1 noname 0.0073 21 C16 1.1781 -8.3074 -4.6829 C.2 1 noname -0.0768 22 C17 -9.0357 0.8003 0.6827 C.3 1 noname -0.0377 23 C18 -8.8487 -0.1383 2.8657 C.3 1 noname -0.0377 24 N4 0.7803 -9.0894 -5.6080 N.2 1 noname -0.2746 25 N5 2.4262 -8.3435 -4.2863 N.3 1 noname -0.1374 26 C19 -10.2387 1.3570 1.4668 C.3 1 noname -0.0517 27 C20 -10.0760 0.7724 2.8773 C.3 1 noname -0.0517 28 H1 -2.5345 -6.2128 -0.6049 H 1 noname 0.1314 29 H2 -3.5677 -4.7672 1.2580 H 1 noname 0.0568 30 H3 -3.2982 -4.6684 -2.9782 H 1 noname 0.0483 31 H4 -1.9236 -3.8842 -1.9487 H 1 noname 0.0483 32 H5 -5.9853 -6.4944 0.2972 H 1 noname 0.0288 33 H6 -4.3642 -7.1384 1.0193 H 1 noname 0.0288 34 H7 -4.7521 -4.6058 3.2351 H 1 noname 0.0436 35 H8 -6.6370 -4.5135 3.1795 H 1 noname 0.0436 36 H9 -6.8069 -6.5961 2.3653 H 1 noname 0.0280 37 H10 -5.0846 -6.8240 3.1042 H 1 noname 0.0280 38 H11 0.1803 -4.9784 -1.6670 H 1 noname 0.0626 39 H12 -3.0122 -6.4799 -4.2901 H 1 noname 0.0626 40 H13 -7.5071 -2.8913 0.3349 H 1 noname 0.0525 41 H14 -7.6249 -2.6494 2.2036 H 1 noname 0.0525 42 H15 1.8232 -6.6077 -2.7589 H 1 noname 0.0630 43 H16 -1.3868 -8.0848 -5.3575 H 1 noname 0.0630 44 H17 -6.6054 -0.3626 0.7199 H 1 noname 0.1229 45 H18 -9.2999 -1.3786 1.0857 H 1 noname 0.0464 46 H19 -8.1964 1.4799 0.8301 H 1 noname 0.0282 47 H20 -9.3742 0.5629 -0.3258 H 1 noname 0.0282 48 H21 -9.0946 -1.0407 3.4254 H 1 noname 0.0282 49 H22 -7.9833 0.4604 3.1499 H 1 noname 0.0282 50 H23 0.9060 -10.0480 -5.3157 H 1 noname 0.1888 51 H24 2.8820 -9.2317 -4.1335 H 1 noname 0.1257 52 H25 2.9326 -7.4831 -4.1335 H 1 noname 0.1257 53 H26 -10.1208 2.4382 1.5383 H 1 noname 0.0267 54 H27 -11.1455 0.9351 1.0335 H 1 noname 0.0267 55 H28 -10.9427 0.1389 3.0659 H 1 noname 0.0267 56 H29 -9.8518 1.6028 3.5468 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 2 14 9 15 1 15 10 11 1 16 12 16 1 17 13 17 2 18 15 18 1 19 16 19 2 20 17 19 1 21 18 20 1 22 19 21 1 23 20 22 1 24 20 23 1 25 21 24 2 26 21 25 1 27 22 26 1 28 23 27 1 29 26 27 1 30 3 28 1 31 4 29 1 32 5 30 1 33 5 31 1 34 7 32 1 35 7 33 1 36 10 34 1 37 10 35 1 38 11 36 1 39 11 37 1 40 12 38 1 41 13 39 1 42 15 40 1 43 15 41 1 44 16 42 1 45 17 43 1 46 18 44 1 47 20 45 1 48 22 46 1 49 22 47 1 50 23 48 1 51 23 49 1 52 24 50 1 53 25 51 1 54 25 52 1 55 26 53 1 56 26 54 1 57 27 55 1 58 27 56 1 @SUBSTRUCTURE 1 noname 1