@MOLECULE 50093068 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 -3.4771 4.7075 1.8047 O.2 1 noname -0.2677 2 C1 -2.4204 4.0514 1.6811 C.2 1 noname 0.1486 3 N1 -2.3149 2.6790 2.0761 N.3 1 noname -0.0933 4 C2 -1.1362 4.6558 1.0938 C.3 1 noname 0.0760 5 C3 -1.2628 1.8209 1.7753 C.2 1 noname 0.0580 6 C4 -3.4556 2.3195 2.7944 C.3 1 noname 0.0252 7 N2 -0.1139 3.6869 0.8087 N.3 1 noname -0.0862 8 N3 -1.2007 0.4845 2.0534 N.2 1 noname -0.2076 9 C5 -0.1463 2.3558 1.0981 C.2 1 noname 0.0754 10 C6 -3.1941 2.3152 4.3145 C.3 1 noname 0.0121 11 C7 -0.1664 -0.3608 1.7088 C.2 1 noname 0.0189 12 N4 0.8895 1.5510 0.7409 N.2 1 noname -0.2381 13 N5 -4.2278 1.5814 5.0157 N.3 1 noname -0.2974 14 C8 -0.2417 -1.7601 2.0313 C.2 1 noname 0.0076 15 C9 0.9271 0.2190 1.0115 C.2 1 noname 0.0316 16 C10 -4.2008 2.0082 6.4440 C.3 1 noname 0.0219 17 C11 -4.2274 0.1190 4.6541 C.3 1 noname 0.0219 18 C12 -1.5362 -2.3532 2.1184 C.2 1 noname 0.0328 19 C13 0.9127 -2.5850 2.2701 C.2 1 noname -0.0078 20 C14 -4.5567 0.8222 7.4074 C.3 1 noname 0.0595 21 C15 -3.4618 -0.7178 5.7110 C.3 1 noname 0.0595 22 N6 -1.6160 -3.6695 2.4515 N.2 1 noname -0.2209 23 C16 -2.7405 -1.5700 1.8577 C.3 1 noname 0.0385 24 C17 0.8166 -3.9531 2.6251 C.2 1 noname 0.0058 25 O2 -3.9591 -0.4693 7.0529 O.3 1 noname -0.3786 26 C18 -0.5143 -4.4477 2.7166 C.2 1 noname 0.0412 27 C19 -0.8279 -5.7253 3.1821 C.2 1 noname 0.1001 28 N7 -1.7863 -6.5029 2.6647 N.2 1 noname -0.2603 29 N8 -0.3490 -6.2839 4.3003 N.2 1 noname -0.1799 30 N9 -1.9188 -7.5241 3.4496 N.3 1 noname 0.0008 31 C20 -1.0549 -7.4147 4.4650 C.2 1 noname -0.0083 32 H1 -1.3950 5.0745 0.1213 H 1 noname 0.0529 33 H2 -0.7014 5.2935 1.8635 H 1 noname 0.0529 34 H3 -4.1742 3.1096 2.5769 H 1 noname 0.0453 35 H4 -3.6612 1.2952 2.4835 H 1 noname 0.0453 36 H5 0.7352 3.9786 0.3461 H 1 noname 0.1303 37 H6 -2.2750 1.7557 4.4886 H 1 noname 0.0444 38 H7 -3.2813 3.3432 4.6662 H 1 noname 0.0444 39 H8 1.7930 -0.3568 0.6848 H 1 noname 0.0863 40 H9 -3.1660 2.2868 6.6433 H 1 noname 0.0454 41 H10 -4.9931 2.7506 6.5392 H 1 noname 0.0454 42 H11 -5.2695 -0.1984 4.6920 H 1 noname 0.0454 43 H12 -3.6678 0.0418 3.7219 H 1 noname 0.0454 44 H13 1.9088 -2.1522 2.1776 H 1 noname 0.0631 45 H14 -4.1211 1.0613 8.3776 H 1 noname 0.0579 46 H15 -5.6300 0.6538 7.3185 H 1 noname 0.0579 47 H16 -3.6791 -1.7682 5.5172 H 1 noname 0.0579 48 H17 -2.4296 -0.3677 5.7210 H 1 noname 0.0579 49 H18 -3.1940 -1.2750 2.8039 H 1 noname 0.0296 50 H19 -2.4780 -0.6791 1.2872 H 1 noname 0.0296 51 H20 -3.4484 -2.1712 1.2872 H 1 noname 0.0296 52 H21 1.6933 -4.5733 2.8121 H 1 noname 0.0646 53 H22 -2.5789 -8.2732 3.2969 H 1 noname 0.1766 54 H23 -0.9452 -8.1244 5.2850 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 9 1 11 8 11 1 12 9 12 2 13 10 13 1 14 11 14 1 15 11 15 2 16 12 15 1 17 13 16 1 18 13 17 1 19 14 18 2 20 14 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 18 23 1 25 19 24 2 26 20 25 1 27 21 25 1 28 22 26 2 29 24 26 1 30 26 27 1 31 27 28 2 32 27 29 1 33 28 30 1 34 29 31 2 35 30 31 1 36 4 32 1 37 4 33 1 38 6 34 1 39 6 35 1 40 7 36 1 41 10 37 1 42 10 38 1 43 15 39 1 44 16 40 1 45 16 41 1 46 17 42 1 47 17 43 1 48 19 44 1 49 20 45 1 50 20 46 1 51 21 47 1 52 21 48 1 53 23 49 1 54 23 50 1 55 23 51 1 56 24 52 1 57 30 53 1 58 31 54 1 @SUBSTRUCTURE 1 noname 1