@MOLECULE 76961772 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9146 -3.4563 1.9234 O.3 1 noname 0.0000 2 O2 -1.6234 -4.0337 -0.2187 O.2 1 noname 0.0000 3 O3 -3.5571 -2.9167 2.3630 O.3 1 noname 0.0000 4 N1 2.3511 -4.8733 2.3129 N.3 1 noname 0.0000 5 C1 1.0353 -4.4475 2.8169 C.3 1 noname 0.0000 6 C2 2.6627 -4.0208 1.1529 C.3 1 noname 0.0000 7 C3 0.2608 -4.1861 1.5330 C.3 1 noname 0.0000 8 C4 1.3253 -3.3897 0.7559 C.3 1 noname 0.0000 9 C5 3.3598 -4.6705 3.3517 C.3 1 noname 0.0000 10 C6 2.2490 -6.2589 1.8580 C.3 1 noname 0.0000 11 C7 3.6074 -6.7235 1.3290 C.3 1 noname 0.0000 12 C8 2.9943 -5.4976 4.5858 C.3 1 noname 0.0000 13 C9 -1.8202 -3.4132 0.8484 C.2 1 noname 0.0000 14 C10 -3.0729 -2.5458 1.0807 C.3 1 noname 0.0000 15 C11 -2.7914 -1.0621 1.1742 C.2 1 noname 0.0000 16 C12 -4.1549 -2.9490 0.0985 C.2 1 noname 0.0000 17 C13 -4.5447 -4.3263 -0.0234 C.2 1 noname 0.0000 18 C14 -3.6231 -0.2802 2.0438 C.2 1 noname 0.0000 19 C15 -4.8008 -1.9672 -0.7368 C.2 1 noname 0.0000 20 C16 -1.8559 -0.4039 0.2959 C.2 1 noname 0.0000 21 C17 -5.4874 -4.7407 -1.0189 C.2 1 noname 0.0000 22 C18 -3.5541 1.1532 2.0162 C.2 1 noname 0.0000 23 C19 -5.7554 -2.3509 -1.7184 C.2 1 noname 0.0000 24 C20 -1.7762 1.0197 0.2612 C.2 1 noname 0.0000 25 C21 -6.0680 -3.7389 -1.8554 C.2 1 noname 0.0000 26 C22 -2.6436 1.7768 1.1073 C.2 1 noname 0.0000 27 H1 0.5707 -5.2703 3.3603 H 1 noname 0.0000 28 H2 1.1373 -3.5216 3.3831 H 1 noname 0.0000 29 H3 3.0291 -4.6406 0.3346 H 1 noname 0.0000 30 H4 3.3715 -3.2274 1.3900 H 1 noname 0.0000 31 H5 0.0496 -5.1605 1.0441 H 1 noname 0.0000 32 H6 1.1661 -3.5190 -0.3146 H 1 noname 0.0000 33 H7 1.3077 -2.3517 1.0880 H 1 noname 0.0000 34 H8 1.5069 -6.3264 1.0625 H 1 noname 0.0000 35 H9 1.9472 -6.8936 2.6912 H 1 noname 0.0000 36 H10 3.3977 -3.6147 3.6201 H 1 noname 0.0000 37 H11 4.3341 -4.9857 2.9785 H 1 noname 0.0000 38 H12 3.7463 -5.3464 5.3603 H 1 noname 0.0000 39 H13 2.0199 -5.1823 4.9590 H 1 noname 0.0000 40 H14 2.9564 -6.5534 4.3174 H 1 noname 0.0000 41 H15 3.5313 -7.7565 0.9899 H 1 noname 0.0000 42 H16 3.9092 -6.0888 0.4958 H 1 noname 0.0000 43 H17 4.3495 -6.6560 2.1245 H 1 noname 0.0000 44 H18 -2.8679 -2.7385 3.0366 H 1 noname 0.0000 45 H19 -4.2663 -0.7453 2.6845 H 1 noname 0.0000 46 H20 -4.1441 -5.0195 0.6085 H 1 noname 0.0000 47 H21 -1.2473 -0.9601 -0.3045 H 1 noname 0.0000 48 H22 -4.5690 -0.9806 -0.6217 H 1 noname 0.0000 49 H23 -5.7372 -5.7237 -1.1275 H 1 noname 0.0000 50 H24 -4.1422 1.7149 2.6318 H 1 noname 0.0000 51 H25 -6.2060 -1.6529 -2.3102 H 1 noname 0.0000 52 H26 -1.1127 1.4883 -0.3557 H 1 noname 0.0000 53 H27 -6.7299 -4.0245 -2.5770 H 1 noname 0.0000 54 H28 -2.6121 2.7953 1.0615 H 1 noname 0.0000 @BOND 1 7 1 1 2 1 13 1 3 2 13 2 4 3 14 1 5 3 44 1 6 4 5 1 7 4 6 1 8 4 9 1 9 4 10 1 10 5 7 1 11 5 27 1 12 5 28 1 13 6 8 1 14 6 29 1 15 6 30 1 16 7 8 1 17 7 31 1 18 8 32 1 19 8 33 1 20 9 12 1 21 9 36 1 22 9 37 1 23 10 11 1 24 10 34 1 25 10 35 1 26 11 41 1 27 11 42 1 28 11 43 1 29 12 38 1 30 12 39 1 31 12 40 1 32 13 14 1 33 14 15 1 34 14 16 1 35 15 18 2 36 15 20 1 37 16 17 2 38 16 19 1 39 17 21 1 40 17 46 1 41 18 22 1 42 18 45 1 43 19 23 2 44 19 48 1 45 20 24 2 46 20 47 1 47 21 25 2 48 21 49 1 49 22 26 2 50 22 50 1 51 23 25 1 52 23 51 1 53 24 26 1 54 24 52 1 55 25 53 1 56 26 54 1 @SUBSTRUCTURE 1 noname 1