@MOLECULE 50119615 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 4.3695 -2.0860 -11.2421 O.3 1 noname -0.2487 2 C1 3.5999 -2.7062 -10.3225 C.2 1 noname 0.0331 3 C2 4.3455 -0.6850 -11.0121 C.3 1 noname 0.0440 4 N1 2.2588 -2.9189 -10.5803 N.2 1 noname -0.2276 5 C3 4.1715 -3.1344 -9.1008 C.2 1 noname 0.0028 6 C4 1.3782 -3.5293 -9.7025 C.2 1 noname 0.0081 7 C5 3.2844 -3.7665 -8.2011 C.2 1 noname -0.0261 8 C6 1.8744 -3.9733 -8.4490 C.2 1 noname -0.0101 9 N2 1.0233 -4.5723 -7.5536 N.3 1 noname 0.0188 10 C7 1.4457 -4.9305 -6.3178 C.2 1 noname 0.0711 11 N3 2.0227 -4.0572 -5.4596 N.2 1 noname -0.1972 12 C8 1.6131 -6.2467 -5.8897 C.2 1 noname -0.0951 13 C9 2.6521 -4.7927 -4.5341 C.2 1 noname -0.0236 14 N4 2.3771 -6.1041 -4.7974 N.3 1 noname -0.1010 15 C10 1.1531 -7.4538 -6.5027 C.2 1 noname 0.0895 16 C11 3.4061 -4.3260 -3.4227 C.2 1 noname 0.0077 17 C12 2.7826 -7.0939 -3.9655 C.2 1 noname -0.0826 18 N5 0.0331 -7.4342 -7.2859 N.2 1 noname -0.2176 19 N6 1.8031 -8.6390 -6.2508 N.2 1 noname -0.2387 20 C13 3.7805 -5.3706 -2.5236 C.2 1 noname -0.0068 21 C14 3.4534 -6.7571 -2.7675 C.2 1 noname -0.0100 22 C15 -0.4716 -8.6030 -7.7776 C.2 1 noname 0.0978 23 C16 1.3097 -9.8147 -6.7330 C.2 1 noname 0.0700 24 N7 3.7554 -7.8435 -1.9572 N.3 1 noname -0.1275 25 N8 0.1702 -9.7704 -7.4829 N.2 1 noname -0.2315 26 N9 -1.5767 -8.6040 -8.5355 N.3 1 noname -0.0770 27 C17 1.9795 -11.0820 -6.4560 C.3 1 noname 0.0698 28 C18 5.1427 -8.0985 -1.6022 C.3 1 noname 0.0157 29 C19 2.7158 -8.8016 -1.5548 C.3 1 noname 0.0157 30 C20 5.5227 -9.6127 -1.5893 C.3 1 noname 0.0084 31 C21 3.0510 -10.1837 -2.1916 C.3 1 noname 0.0084 32 N10 4.5212 -10.4799 -2.2928 N.3 1 noname -0.3141 33 H1 4.3422 -0.4929 -9.9392 H 1 noname 0.0535 34 H2 5.2278 -0.2280 -11.4603 H 1 noname 0.0535 35 H3 3.4481 -0.2586 -11.4603 H 1 noname 0.0535 36 H4 5.2261 -2.9870 -8.8681 H 1 noname 0.0667 37 H5 0.3337 -3.6554 -9.9875 H 1 noname 0.0857 38 H6 3.7127 -4.1147 -7.2611 H 1 noname 0.0641 39 H7 0.0635 -4.7538 -7.8102 H 1 noname 0.1358 40 H8 3.6694 -3.2786 -3.2754 H 1 noname 0.0660 41 H9 2.5761 -8.1256 -4.2502 H 1 noname 0.0813 42 H10 4.3329 -5.1012 -1.6234 H 1 noname 0.0641 43 H11 -1.9940 -7.7297 -8.8211 H 1 noname 0.1273 44 H12 -1.9923 -9.4791 -8.8211 H 1 noname 0.1273 45 H13 2.0551 -11.2250 -5.3780 H 1 noname 0.0312 46 H14 1.4049 -11.8995 -6.8915 H 1 noname 0.0312 47 H15 2.9786 -11.0678 -6.8915 H 1 noname 0.0312 48 H16 5.7186 -7.6290 -2.3998 H 1 noname 0.0447 49 H17 5.2330 -7.7353 -0.5785 H 1 noname 0.0447 50 H18 2.7999 -8.9003 -0.4725 H 1 noname 0.0447 51 H19 1.7873 -8.4426 -1.9988 H 1 noname 0.0447 52 H20 6.4416 -9.7104 -2.1673 H 1 noname 0.0441 53 H21 5.4971 -9.9336 -0.5479 H 1 noname 0.0441 54 H22 2.6567 -10.9395 -1.5124 H 1 noname 0.0441 55 H23 2.6999 -10.1410 -3.2226 H 1 noname 0.0441 56 H24 4.8390 -11.2684 -2.8382 H 1 noname 0.1223 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 12 2 13 11 13 2 14 12 14 1 15 12 15 1 16 13 16 1 17 13 14 1 18 14 17 1 19 15 18 2 20 15 19 1 21 16 20 2 22 17 21 2 23 18 22 1 24 19 23 2 25 20 21 1 26 21 24 1 27 22 25 2 28 22 26 1 29 23 27 1 30 23 25 1 31 24 28 1 32 24 29 1 33 28 30 1 34 29 31 1 35 30 32 1 36 31 32 1 37 3 33 1 38 3 34 1 39 3 35 1 40 5 36 1 41 6 37 1 42 7 38 1 43 9 39 1 44 16 40 1 45 17 41 1 46 20 42 1 47 26 43 1 48 26 44 1 49 27 45 1 50 27 46 1 51 27 47 1 52 28 48 1 53 28 49 1 54 29 50 1 55 29 51 1 56 30 52 1 57 30 53 1 58 31 54 1 59 31 55 1 60 32 56 1 @SUBSTRUCTURE 1 noname 1