@MOLECULE 71316422 46 46 1 SMALL USER_CHARGES @ATOM 1 O1 0.9714 3.3191 0.4377 O.3 1 noname -0.2732 2 O2 2.1551 6.7659 0.2909 O.3 1 noname -0.3892 3 O3 -3.1911 -3.3499 -3.1447 O.3 1 noname -0.2095 4 O4 -3.2464 -1.6066 -4.5695 O.2 1 noname -0.2544 5 N1 4.0724 5.6596 2.0659 N.3 1 noname -0.3118 6 C1 1.9587 5.4772 0.8541 C.3 1 noname 0.0904 7 C2 3.3167 4.8287 1.1299 C.3 1 noname 0.0239 8 C3 5.3701 5.0399 2.3294 C.3 1 noname 0.0012 9 C4 1.1679 4.6077 -0.1254 C.3 1 noname 0.0806 10 C5 6.1610 5.9094 3.3089 C.3 1 noname -0.0500 11 C6 5.1585 3.6514 2.9362 C.3 1 noname -0.0500 12 C7 -1.1634 0.9720 -2.2064 C.2 1 noname -0.0654 13 C8 -1.9180 0.1423 -3.1411 C.3 1 noname -0.0185 14 C9 0.2736 2.5519 -0.4266 C.2 1 noname 0.0000 15 C10 -1.8337 1.7418 -1.2629 C.2 1 noname -0.0472 16 C11 0.2255 0.9922 -2.2599 C.2 1 noname -0.0472 17 C12 -1.1152 2.5317 -0.3730 C.2 1 noname -0.0291 18 C13 0.9439 1.7821 -1.3700 C.2 1 noname -0.0291 19 C14 -2.1297 -1.2462 -2.5343 C.3 1 noname 0.0377 20 C15 -2.8843 -2.0759 -3.4690 C.2 1 noname 0.1391 21 C16 -4.3743 -3.9471 -3.6545 C.3 1 noname 0.0453 22 H1 1.4038 5.5695 1.7877 H 1 noname 0.0638 23 H2 3.1659 3.8395 1.5622 H 1 noname 0.0455 24 H3 3.8716 4.7365 0.1962 H 1 noname 0.0455 25 H4 5.9250 4.9477 1.3958 H 1 noname 0.0459 26 H5 4.2138 6.5870 1.6605 H 1 noname 0.1225 27 H6 0.2004 5.0697 -0.3219 H 1 noname 0.0599 28 H7 1.7227 4.5155 -1.0591 H 1 noname 0.0599 29 H8 6.1260 3.1894 3.1327 H 1 noname 0.0246 30 H9 7.1285 5.4474 3.5054 H 1 noname 0.0246 31 H10 5.6061 6.0017 4.2426 H 1 noname 0.0246 32 H11 6.3118 6.8986 2.8766 H 1 noname 0.0246 33 H12 4.5950 3.0320 2.2384 H 1 noname 0.0246 34 H13 4.6036 3.7437 3.8698 H 1 noname 0.0246 35 H14 -2.8855 0.6043 -3.3375 H 1 noname 0.0321 36 H15 -1.3631 0.0501 -4.0747 H 1 noname 0.0321 37 H16 1.2853 7.1812 0.1142 H 1 noname 0.2106 38 H17 -2.8528 1.7270 -1.2235 H 1 noname 0.0626 39 H18 0.7174 0.4273 -2.9523 H 1 noname 0.0626 40 H19 -1.6071 3.0966 0.3194 H 1 noname 0.0650 41 H20 1.9631 1.7969 -1.4094 H 1 noname 0.0650 42 H21 -2.6846 -1.1539 -1.6006 H 1 noname 0.0376 43 H22 -1.1622 -1.7082 -2.3378 H 1 noname 0.0376 44 H23 -4.4524 -4.9703 -3.2869 H 1 noname 0.0536 45 H24 -5.2414 -3.3752 -3.3241 H 1 noname 0.0536 46 H25 -4.3374 -3.9543 -4.7438 H 1 noname 0.0536 @BOND 1 1 9 1 2 1 14 1 3 6 2 1 4 2 37 1 5 3 20 1 6 3 21 1 7 4 20 2 8 5 7 1 9 5 8 1 10 5 26 1 11 6 7 1 12 6 9 1 13 6 22 1 14 7 23 1 15 7 24 1 16 8 10 1 17 8 11 1 18 8 25 1 19 9 27 1 20 9 28 1 21 10 30 1 22 10 31 1 23 10 32 1 24 11 29 1 25 11 33 1 26 11 34 1 27 12 13 1 28 12 15 2 29 12 16 1 30 13 19 1 31 13 35 1 32 13 36 1 33 14 17 2 34 14 18 1 35 15 17 1 36 15 38 1 37 16 18 2 38 16 39 1 39 17 40 1 40 18 41 1 41 19 20 1 42 19 42 1 43 19 43 1 44 21 44 1 45 21 45 1 46 21 46 1 @SUBSTRUCTURE 1 noname 1