@MOLECULE 72941745 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 -4.3182 2.3010 -6.5838 O.3 1 noname -0.2191 2 O2 -2.5178 2.1260 -7.9256 O.2 1 noname -0.2598 3 N1 2.6732 -5.9533 -2.9802 N.3 1 noname -0.1017 4 N2 1.9751 -4.9942 -3.5098 N.3 1 noname -0.0949 5 N3 -0.3996 -3.3850 -4.3208 N.2 1 noname -0.2276 6 C1 1.8484 -6.8185 -2.4245 C.2 1 noname -0.0869 7 C2 3.5307 -5.4219 -1.9951 C.3 1 noname 0.0240 8 C3 2.2093 -8.0177 -1.7340 C.3 1 noname -0.0102 9 C4 0.6967 -5.2239 -3.3087 C.2 1 noname -0.0532 10 C5 0.6220 -6.3641 -2.6283 C.2 1 noname -0.0215 11 C6 4.4719 -4.3998 -2.6358 C.3 1 noname -0.0480 12 C7 2.6978 -4.7377 -0.9092 C.3 1 noname -0.0480 13 C8 2.9781 -8.9403 -2.6819 C.3 1 noname -0.0577 14 C9 0.9437 -8.7265 -1.2474 C.3 1 noname -0.0577 15 C10 -0.3770 -4.4959 -3.6782 C.2 1 noname 0.0107 16 C11 -1.6389 -4.8233 -3.4019 C.2 1 noname 0.0023 17 C12 -1.6088 -2.9888 -4.4516 C.2 1 noname 0.0104 18 C13 -2.4246 -3.8733 -3.8819 C.2 1 noname -0.0012 19 C14 -1.9994 -1.8445 -5.0742 C.2 1 noname -0.0060 20 C15 -3.3491 -1.5215 -5.1520 C.2 1 noname -0.0179 21 C16 -1.0488 -0.9980 -5.6328 C.2 1 noname -0.0179 22 C17 -3.7483 -0.3520 -5.7884 C.2 1 noname 0.0019 23 C18 -1.4480 0.1716 -6.2691 C.2 1 noname 0.0019 24 C19 -2.7978 0.4945 -6.3470 C.2 1 noname 0.0033 25 C20 -3.1970 1.6640 -6.9833 C.2 1 noname 0.0845 26 H1 4.1164 -6.2266 -1.5508 H 1 noname 0.0480 27 H2 2.8382 -7.7694 -0.8791 H 1 noname 0.0357 28 H3 2.1506 -4.9548 -4.4629 H 1 noname 0.1482 29 H4 -0.2129 -6.8008 -2.3245 H 1 noname 0.0654 30 H5 3.3607 -4.3269 -0.1477 H 1 noname 0.0247 31 H6 5.1348 -3.9890 -1.8743 H 1 noname 0.0247 32 H7 3.8862 -3.5951 -3.0801 H 1 noname 0.0247 33 H8 5.0652 -4.8872 -3.4094 H 1 noname 0.0247 34 H9 2.0273 -5.4659 -0.4528 H 1 noname 0.0247 35 H10 2.1121 -3.9330 -1.3535 H 1 noname 0.0247 36 H11 3.2532 -9.8543 -2.1556 H 1 noname 0.0237 37 H12 1.2188 -9.6406 -0.7211 H 1 noname 0.0237 38 H13 0.3148 -8.9748 -2.1024 H 1 noname 0.0237 39 H14 0.3959 -8.0693 -0.5721 H 1 noname 0.0237 40 H15 2.3492 -9.1885 -3.5369 H 1 noname 0.0237 41 H16 3.8797 -8.4352 -3.0286 H 1 noname 0.0237 42 H17 -1.9366 -5.6359 -2.9211 H 1 noname 0.0646 43 H18 -3.4122 -3.8293 -3.8288 H 1 noname 0.0646 44 H19 -4.0466 -2.1427 -4.7421 H 1 noname 0.0629 45 H20 -0.0584 -1.2350 -5.5757 H 1 noname 0.0629 46 H21 -4.7387 -0.1150 -5.8455 H 1 noname 0.0631 47 H22 -0.7505 0.7928 -6.6790 H 1 noname 0.0631 48 H23 -4.8443 2.8181 -7.2289 H 1 noname 0.2216 @BOND 1 1 25 1 2 1 48 1 3 2 25 2 4 3 4 1 5 3 6 1 6 3 7 1 7 4 9 1 8 4 28 1 9 5 15 1 10 5 17 2 11 6 8 1 12 6 10 2 13 7 11 1 14 7 12 1 15 7 26 1 16 8 13 1 17 8 14 1 18 8 27 1 19 9 10 1 20 9 15 2 21 10 29 1 22 11 31 1 23 11 32 1 24 11 33 1 25 12 30 1 26 12 34 1 27 12 35 1 28 13 36 1 29 13 40 1 30 13 41 1 31 14 37 1 32 14 38 1 33 14 39 1 34 15 16 1 35 16 18 2 36 16 42 1 37 17 18 1 38 17 19 1 39 18 43 1 40 19 20 2 41 19 21 1 42 20 22 1 43 20 44 1 44 21 23 2 45 21 45 1 46 22 24 2 47 22 46 1 48 23 24 1 49 23 47 1 50 24 25 1 @SUBSTRUCTURE 1 noname 1