@MOLECULE 125434 56 60 1 SMALL USER_CHARGES @ATOM 1 S1 2.0168 0.2054 1.1956 S.3 1 noname -0.1743 2 C1 0.2791 0.2334 1.4770 C.2 1 noname 0.0305 3 C2 2.1922 1.8020 0.4559 C.2 1 noname 0.0714 4 C3 -0.0725 1.5089 0.9490 C.2 1 noname 0.0256 5 C4 -0.6055 -0.7444 1.9756 C.2 1 noname -0.0110 6 N1 0.9229 2.2906 0.4564 N.2 1 noname -0.2294 7 C5 -1.4426 1.8459 0.8383 C.2 1 noname -0.0008 8 C6 -1.9769 -0.4217 1.8065 C.2 1 noname -0.0355 9 C7 -2.3505 0.8076 1.1834 C.2 1 noname -0.0109 10 N2 -3.6159 0.9149 0.8223 N.3 1 noname 0.0101 11 C8 -4.2173 0.8815 -0.3962 C.2 1 noname 0.0633 12 N3 -5.4871 1.2228 -0.0640 N.2 1 noname -0.2457 13 C9 -3.8100 0.5646 -1.7464 C.2 1 noname 0.0130 14 C10 -6.4802 1.3109 -0.9819 C.2 1 noname 0.0181 15 C11 -2.5428 0.0758 -2.2700 C.2 1 noname 0.0827 16 C12 -4.8609 0.7486 -2.7019 C.2 1 noname 0.0038 17 C13 -6.1909 1.0956 -2.3427 C.2 1 noname -0.0285 18 N4 -2.3981 -0.2914 -3.5945 N.2 1 noname -0.2172 19 N5 -1.4386 -0.0232 -1.4743 N.2 1 noname -0.2386 20 C14 -7.2613 1.1266 -3.3867 C.3 1 noname 0.0338 21 C15 -1.2006 -0.7058 -4.1103 C.2 1 noname 0.0964 22 C16 -0.2227 -0.4278 -1.9581 C.2 1 noname 0.0686 23 N6 -7.9316 -0.2098 -3.6244 N.3 1 noname -0.2919 24 C17 -8.1628 2.4181 -3.2703 C.3 1 noname -0.0453 25 N7 -0.1273 -0.7579 -3.2743 N.2 1 noname -0.2274 26 N8 -1.0876 -1.0504 -5.4002 N.3 1 noname -0.0771 27 C18 0.9429 -0.5031 -1.0822 C.3 1 noname 0.0696 28 C19 -7.0887 -1.4884 -3.5404 C.3 1 noname 0.0225 29 C20 -8.9860 -0.1299 -4.7070 C.3 1 noname 0.0225 30 C21 -7.4485 -2.5704 -4.6188 C.3 1 noname 0.0595 31 C22 -8.4240 -0.7334 -6.0272 C.3 1 noname 0.0595 32 O1 -7.9219 -2.0926 -5.9196 O.3 1 noname -0.3786 33 H1 2.9933 2.4166 0.0454 H 1 noname 0.0959 34 H2 -0.2610 -1.6643 2.4480 H 1 noname 0.0638 35 H3 -1.7739 2.8316 0.5117 H 1 noname 0.0662 36 H4 -2.7415 -1.1163 2.1545 H 1 noname 0.0639 37 H5 -4.2292 1.0447 1.6143 H 1 noname 0.1357 38 H6 -7.4857 1.5489 -0.6346 H 1 noname 0.0843 39 H7 -4.6361 0.6174 -3.7604 H 1 noname 0.0635 40 H8 -6.7421 1.2053 -4.3419 H 1 noname 0.0515 41 H9 -8.3269 2.6531 -2.2187 H 1 noname 0.0250 42 H10 -7.6622 3.2557 -3.7560 H 1 noname 0.0250 43 H11 -9.1217 2.2368 -3.7560 H 1 noname 0.0250 44 H12 -1.9163 -1.1803 -5.9628 H 1 noname 0.1273 45 H13 -0.1736 -1.1803 -5.8100 H 1 noname 0.1273 46 H14 0.6177 -0.4821 -0.0420 H 1 noname 0.0312 47 H15 1.4833 -1.4298 -1.2753 H 1 noname 0.0312 48 H16 1.5980 0.3465 -1.2753 H 1 noname 0.0312 49 H17 -6.0672 -1.1740 -3.7546 H 1 noname 0.0454 50 H18 -7.3317 -1.9301 -2.5740 H 1 noname 0.0454 51 H19 -9.8061 -0.7704 -4.3824 H 1 noname 0.0454 52 H20 -9.1608 0.9311 -4.8854 H 1 noname 0.0454 53 H21 -6.5202 -3.0889 -4.8584 H 1 noname 0.0579 54 H22 -8.2985 -3.1282 -4.2257 H 1 noname 0.0579 55 H23 -9.2609 -0.8121 -6.7210 H 1 noname 0.0579 56 H24 -7.5466 -0.1452 -6.2960 H 1 noname 0.0579 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 7 1 7 4 6 1 8 5 8 2 9 7 9 2 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 1 17 13 16 2 18 14 17 2 19 15 18 2 20 15 19 1 21 16 17 1 22 20 17 1 23 18 21 1 24 19 22 2 25 20 23 1 26 20 24 1 27 21 25 2 28 21 26 1 29 22 27 1 30 22 25 1 31 23 28 1 32 23 29 1 33 28 30 1 34 29 31 1 35 30 32 1 36 31 32 1 37 3 33 1 38 5 34 1 39 7 35 1 40 8 36 1 41 10 37 1 42 14 38 1 43 16 39 1 44 20 40 1 45 24 41 1 46 24 42 1 47 24 43 1 48 26 44 1 49 26 45 1 50 27 46 1 51 27 47 1 52 27 48 1 53 28 49 1 54 28 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 31 55 1 60 31 56 1 @SUBSTRUCTURE 1 noname 1