@MOLECULE 50092774 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8388 -1.5657 0.1900 O.2 1 noname -0.2693 2 C1 -1.7614 -0.5069 -0.4699 C.2 1 noname 0.1441 3 N1 -1.6615 -0.4694 -1.9063 N.3 1 noname -0.1026 4 C2 -1.7630 0.8987 0.1686 C.3 1 noname 0.0789 5 C3 -1.4554 0.6606 -2.6504 C.2 1 noname 0.0499 6 N2 -1.0599 1.8812 -0.6476 N.3 1 noname -0.0750 7 N3 -1.4128 0.5923 -4.0047 N.2 1 noname -0.2162 8 C4 -1.2730 1.9088 -2.0099 C.2 1 noname 0.0809 9 C5 -0.0603 2.7575 -0.0891 C.3 1 noname 0.0080 10 C6 -1.2968 1.6842 -4.8023 C.2 1 noname 0.0090 11 N4 -1.2233 3.0069 -2.8342 N.2 1 noname -0.2325 12 C7 -0.4748 3.4630 1.2214 C.3 1 noname -0.0281 13 C8 -1.2463 2.9803 -4.2146 C.2 1 noname 0.0401 14 C9 0.7584 4.1421 1.8905 C.3 1 noname -0.0492 15 C10 -1.7498 4.3495 0.9975 C.3 1 noname -0.0492 16 C11 -1.2030 4.1977 -5.0158 C.2 1 noname 0.0068 17 C12 0.5018 5.4495 2.6479 C.3 1 noname -0.0530 18 C13 -1.5225 5.8669 0.9444 C.3 1 noname -0.0530 19 C14 -1.1589 5.4815 -4.3789 C.2 1 noname 0.0276 20 C15 -1.2061 4.2129 -6.4606 C.2 1 noname -0.0095 21 C16 -0.5355 6.4233 2.0098 C.3 1 noname -0.0533 22 N5 -1.1343 6.6228 -5.1539 N.2 1 noname -0.2320 23 C17 -1.1805 5.3913 -7.2601 C.2 1 noname -0.0038 24 C18 -1.1480 6.6093 -6.5308 C.2 1 noname 0.0259 25 C19 -1.1288 7.8756 -7.2571 C.3 1 noname 0.1010 26 O2 -2.2691 8.6431 -6.9006 O.3 1 noname -0.3840 27 C20 0.1404 8.6507 -6.8973 C.3 1 noname -0.0306 28 C21 -1.1492 7.6008 -8.7620 C.3 1 noname -0.0306 29 H1 -1.7441 -1.3197 -2.4452 H 1 noname 0.1388 30 H2 -2.7979 1.2399 0.1940 H 1 noname 0.0531 31 H3 -1.1877 0.8337 1.0921 H 1 noname 0.0531 32 H4 0.7704 2.0955 0.1553 H 1 noname 0.0438 33 H5 0.0659 3.5350 -0.8425 H 1 noname 0.0438 34 H6 -1.2458 1.5253 -5.8795 H 1 noname 0.0863 35 H7 -0.7932 2.7282 1.9608 H 1 noname 0.0316 36 H8 1.1002 3.4411 2.6520 H 1 noname 0.0270 37 H9 1.4195 4.4203 1.0697 H 1 noname 0.0270 38 H10 -2.1216 4.0877 0.0068 H 1 noname 0.0270 39 H11 -2.3775 4.1914 1.8745 H 1 noname 0.0270 40 H12 0.0701 5.1428 3.6006 H 1 noname 0.0267 41 H13 1.4544 5.9789 2.6263 H 1 noname 0.0267 42 H14 -1.0536 6.0540 -0.0217 H 1 noname 0.0267 43 H15 -2.4907 6.3112 1.1754 H 1 noname 0.0267 44 H16 -1.1437 5.5908 -3.2945 H 1 noname 0.0846 45 H17 -1.2298 3.2600 -6.9892 H 1 noname 0.0630 46 H18 -1.1702 6.7371 2.8385 H 1 noname 0.0266 47 H19 0.0648 7.1587 1.4742 H 1 noname 0.0266 48 H20 -1.1852 5.3632 -8.3498 H 1 noname 0.0643 49 H21 -2.3376 8.6892 -5.9442 H 1 noname 0.2113 50 H22 0.2355 8.7088 -5.8130 H 1 noname 0.0263 51 H23 1.0087 8.1381 -7.3113 H 1 noname 0.0263 52 H24 0.0811 9.6572 -7.3113 H 1 noname 0.0263 53 H25 -1.1515 6.5246 -8.9348 H 1 noname 0.0263 54 H26 -2.0452 8.0410 -9.1997 H 1 noname 0.0263 55 H27 -0.2654 8.0410 -9.2238 H 1 noname 0.0263 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 8 1 10 7 10 1 11 8 11 2 12 9 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 17 21 1 23 18 21 1 24 19 22 1 25 20 23 2 26 22 24 2 27 23 24 1 28 24 25 1 29 25 26 1 30 25 27 1 31 25 28 1 32 3 29 1 33 4 30 1 34 4 31 1 35 9 32 1 36 9 33 1 37 10 34 1 38 12 35 1 39 14 36 1 40 14 37 1 41 15 38 1 42 15 39 1 43 17 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 20 45 1 49 21 46 1 50 21 47 1 51 23 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @SUBSTRUCTURE 1 noname 1