@MOLECULE 76962239 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 2.2790 -0.7500 0.0538 O.2 1 noname -0.2668 2 N1 1.1667 2.3261 0.5500 N.3 1 noname -0.2736 3 N2 3.2511 1.3803 0.3678 N.3 1 noname -0.1218 4 C1 2.4136 2.4523 -0.2893 C.3 1 noname 0.0805 5 C2 0.9350 0.9093 0.8517 C.3 1 noname 0.0859 6 C3 -0.2654 0.3237 0.0505 C.3 1 noname -0.0289 7 C4 -0.0129 3.2525 0.4588 C.3 1 noname 0.0008 8 C5 2.2629 0.4105 0.5163 C.2 1 noname 0.1466 9 C6 -1.5368 1.1504 0.3142 C.3 1 noname -0.0501 10 C7 -1.3635 2.6545 0.0352 C.3 1 noname -0.0402 11 C8 2.1394 2.1121 -1.8176 C.3 1 noname -0.0324 12 C9 2.7863 3.9723 -0.2778 C.3 1 noname -0.0324 13 C10 4.6838 1.2621 0.7792 C.2 1 noname -0.0343 14 C11 5.2795 0.0010 1.2413 C.2 1 noname -0.0327 15 C12 5.6623 2.3564 0.8645 C.2 1 noname -0.0327 16 C13 6.6635 -0.1236 1.5548 C.2 1 noname -0.0694 17 C14 7.0703 2.1483 1.0333 C.2 1 noname -0.0694 18 C15 4.5982 -1.3019 1.5095 C.3 1 noname 0.0059 19 C16 5.4298 3.7988 0.9692 C.3 1 noname 0.0059 20 C17 7.5500 0.9211 1.4433 C.2 1 noname -0.0634 21 H1 0.7905 0.7243 1.9159 H 1 noname 0.0565 22 H2 -0.4449 -0.7111 0.3520 H 1 noname 0.0287 23 H3 -0.0658 0.3164 -1.0204 H 1 noname 0.0287 24 H4 -0.0810 3.8136 1.3958 H 1 noname 0.0431 25 H5 0.1003 4.0025 -0.3053 H 1 noname 0.0431 26 H6 -2.3292 0.7840 -0.3353 H 1 noname 0.0268 27 H7 -1.8436 1.0141 1.3484 H 1 noname 0.0268 28 H8 -2.1430 3.2230 0.5434 H 1 noname 0.0279 29 H9 -1.4906 2.8155 -1.0409 H 1 noname 0.0279 30 H10 3.0690 2.1904 -2.3769 H 1 noname 0.0263 31 H11 1.4105 2.8002 -2.2444 H 1 noname 0.0263 32 H12 1.7614 1.1033 -1.9845 H 1 noname 0.0263 33 H13 3.6375 4.1947 -0.9395 H 1 noname 0.0263 34 H14 2.0325 4.6679 -0.6509 H 1 noname 0.0263 35 H15 2.8883 4.2714 0.7630 H 1 noname 0.0263 36 H16 7.0845 -0.9880 1.8818 H 1 noname 0.0625 37 H17 7.8064 2.8633 0.9158 H 1 noname 0.0625 38 H18 3.8601 -1.1634 2.3017 H 1 noname 0.0280 39 H19 4.2230 -1.7415 0.6047 H 1 noname 0.0280 40 H20 5.2228 -2.1359 1.8301 H 1 noname 0.0280 41 H21 4.6470 4.0612 1.6694 H 1 noname 0.0280 42 H22 5.1866 4.1999 -0.0147 H 1 noname 0.0280 43 H23 6.3727 4.2784 1.2316 H 1 noname 0.0280 44 H24 8.5311 0.8064 1.6755 H 1 noname 0.0622 @BOND 1 1 8 2 2 2 4 1 3 2 5 1 4 2 7 1 5 3 4 1 6 3 8 1 7 3 13 1 8 4 11 1 9 4 12 1 10 5 6 1 11 5 8 1 12 5 21 1 13 6 9 1 14 6 22 1 15 6 23 1 16 7 10 1 17 7 24 1 18 7 25 1 19 9 10 1 20 9 26 1 21 9 27 1 22 10 28 1 23 10 29 1 24 11 30 1 25 11 31 1 26 11 32 1 27 12 33 1 28 12 34 1 29 12 35 1 30 13 14 2 31 13 15 1 32 14 16 1 33 14 18 1 34 15 17 2 35 15 19 1 36 16 20 2 37 16 36 1 38 17 20 1 39 17 37 1 40 18 38 1 41 18 39 1 42 18 40 1 43 19 41 1 44 19 42 1 45 19 43 1 46 20 44 1 @SUBSTRUCTURE 1 noname 1