@MOLECULE 127374 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1883 -1.7668 -0.4979 O.2 1 noname -0.2521 2 C1 -0.3673 -0.9143 -1.3945 C.2 1 noname 0.1285 3 N1 0.3873 -0.8109 -2.5262 N.3 1 noname -0.0976 4 N2 -1.3330 0.0276 -1.3736 N.3 1 noname -0.1089 5 C2 -0.1116 0.2284 -3.2327 C.2 1 noname 0.0647 6 C3 1.4760 -1.6588 -2.9638 C.3 1 noname 0.0238 7 C4 -1.1610 0.7626 -2.4783 C.2 1 noname 0.0525 8 C5 0.2235 0.7785 -4.4941 C.2 1 noname 0.0539 9 C6 2.8996 -1.0322 -2.7201 C.3 1 noname -0.0341 10 C7 1.3380 -3.1862 -2.6355 C.3 1 noname -0.0341 11 C8 -1.8519 1.9225 -2.8795 C.2 1 noname 0.0367 12 N3 1.1256 0.2456 -5.3613 N.2 1 noname -0.2168 13 C9 -0.4839 1.9611 -4.8797 C.2 1 noname 0.0271 14 C10 4.0237 -1.9890 -2.2102 C.3 1 noname -0.0255 15 C11 2.0590 -3.5712 -1.3116 C.3 1 noname -0.0255 16 N4 -1.4569 2.4824 -4.0649 N.2 1 noname -0.2301 17 C12 1.3763 0.8068 -6.5879 C.2 1 noname 0.0260 18 C13 -0.2149 2.5691 -6.1181 C.2 1 noname 0.0048 19 C14 3.5541 -3.1230 -1.2383 C.3 1 noname 0.0542 20 C15 2.3063 0.1802 -7.4419 C.2 1 noname -0.0106 21 C16 0.7226 1.9954 -6.9817 C.2 1 noname -0.0018 22 O2 4.3850 -4.2647 -1.4166 O.3 1 noname -0.3930 23 C17 3.4025 -0.5615 -6.8776 C.2 1 noname 0.0294 24 C18 2.1735 0.2679 -8.8778 C.2 1 noname -0.0064 25 N5 4.2827 -1.1505 -7.7568 N.2 1 noname -0.2195 26 C19 3.1030 -0.3438 -9.7604 C.2 1 noname 0.0114 27 C20 4.1590 -1.0582 -9.1356 C.2 1 noname 0.0652 28 O3 5.0775 -1.6707 -9.9125 O.3 1 noname -0.2437 29 C21 4.6525 -2.9964 -10.1923 C.3 1 noname 0.0440 30 H1 -2.0450 0.1572 -0.6691 H 1 noname 0.1386 31 H2 1.2679 -1.6027 -4.0323 H 1 noname 0.0476 32 H3 3.2381 -0.6990 -3.7012 H 1 noname 0.0284 33 H4 2.7609 -0.3087 -1.9168 H 1 noname 0.0284 34 H5 0.2770 -3.3684 -2.4646 H 1 noname 0.0284 35 H6 1.8615 -3.7189 -3.4294 H 1 noname 0.0284 36 H7 -2.6583 2.3682 -2.2971 H 1 noname 0.0857 37 H8 4.3937 -2.5009 -3.0985 H 1 noname 0.0293 38 H9 4.6946 -1.3614 -1.6237 H 1 noname 0.0293 39 H10 1.5445 -3.0187 -0.5253 H 1 noname 0.0293 40 H11 2.0744 -4.6609 -1.2913 H 1 noname 0.0293 41 H12 -0.7322 3.4836 -6.4081 H 1 noname 0.0646 42 H13 3.7148 -2.7464 -0.2281 H 1 noname 0.0600 43 H14 0.9392 2.4646 -7.9414 H 1 noname 0.0646 44 H15 4.6385 -4.6131 -0.5587 H 1 noname 0.2104 45 H16 3.5631 -0.6749 -5.8055 H 1 noname 0.0847 46 H17 1.3387 0.8175 -9.3127 H 1 noname 0.0631 47 H18 3.0119 -0.2700 -10.8441 H 1 noname 0.0667 48 H19 4.4819 -3.5284 -9.2564 H 1 noname 0.0535 49 H20 3.7272 -2.9674 -10.7677 H 1 noname 0.0535 50 H21 5.4221 -3.5109 -10.7677 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 6 10 1 11 7 11 1 12 8 12 2 13 8 13 1 14 9 14 1 15 10 15 1 16 11 16 2 17 12 17 1 18 13 18 2 19 13 16 1 20 19 14 1 21 15 19 1 22 17 20 1 23 17 21 2 24 18 21 1 25 19 22 1 26 20 23 2 27 20 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 1 34 4 30 1 35 6 31 1 36 9 32 1 37 9 33 1 38 10 34 1 39 10 35 1 40 11 36 1 41 14 37 1 42 14 38 1 43 15 39 1 44 15 40 1 45 18 41 1 46 19 42 1 47 21 43 1 48 22 44 1 49 23 45 1 50 24 46 1 51 26 47 1 52 29 48 1 53 29 49 1 54 29 50 1 @SUBSTRUCTURE 1 noname 1