@MOLECULE 76964331 55 55 1 SMALL USER_CHARGES @ATOM 1 I1 2.2591 -1.7162 0.0840 I 1 noname -0.0440 2 O1 -1.8820 -5.2337 0.1321 O.3 1 noname -0.3942 3 O2 -3.4747 -2.3439 2.6866 O.3 1 noname -0.3942 4 N1 -3.2401 -2.7544 -0.1110 N.3 1 noname -0.3212 5 C1 -2.1040 -2.9272 0.7928 C.3 1 noname 0.0627 6 C2 -1.3398 -1.6068 0.9096 C.3 1 noname -0.0265 7 C3 -0.8333 -1.1867 -0.4716 C.3 1 noname 0.0120 8 C4 -2.6104 -3.3473 2.1740 C.3 1 noname 0.0635 9 C5 -1.1727 -4.0082 0.2405 C.3 1 noname 0.0635 10 C6 2.7807 5.5127 1.5397 C.3 1 noname -0.0530 11 C7 2.0165 4.1923 1.4229 C.3 1 noname -0.0492 12 C8 2.7837 5.9728 2.9989 C.3 1 noname -0.0533 13 C9 -0.1041 0.0732 -0.3601 C.2 1 noname -0.0410 14 C10 2.0135 3.7322 -0.0363 C.3 1 noname 0.0051 15 C11 3.5478 7.2931 3.1158 C.3 1 noname -0.0533 16 C12 1.2843 2.4723 -0.1478 C.2 1 noname -0.0582 17 C13 3.5508 7.7532 4.5749 C.3 1 noname -0.0535 18 C14 1.2645 0.0650 -0.1174 C.2 1 noname -0.0318 19 C15 -0.7785 1.2810 -0.4967 C.2 1 noname -0.0594 20 C16 1.9587 1.2645 -0.0112 C.2 1 noname -0.0421 21 C17 -0.0843 2.4805 -0.3905 C.2 1 noname -0.0639 22 C18 4.3149 9.0736 4.6918 C.3 1 noname -0.0561 23 C19 4.3179 9.5337 6.1510 C.3 1 noname -0.0654 24 H1 -2.0032 -0.8367 1.3031 H 1 noname 0.0290 25 H2 -0.4928 -1.7357 1.5835 H 1 noname 0.0290 26 H3 -1.6804 -1.0579 -1.1455 H 1 noname 0.0317 27 H4 -0.1699 -1.9569 -0.8651 H 1 noname 0.0317 28 H5 -0.8119 -3.7089 -0.7435 H 1 noname 0.0583 29 H6 -0.3257 -4.1371 0.9144 H 1 noname 0.0583 30 H7 -3.1548 -4.2879 2.0908 H 1 noname 0.0583 31 H8 -1.7634 -3.4761 2.8479 H 1 noname 0.0583 32 H9 2.2966 6.2686 0.9214 H 1 noname 0.0267 33 H10 3.8070 5.3696 1.2018 H 1 noname 0.0267 34 H11 0.9902 4.3354 1.7608 H 1 noname 0.0270 35 H12 2.5006 3.4364 2.0412 H 1 noname 0.0270 36 H13 1.7573 6.1159 3.3368 H 1 noname 0.0266 37 H14 3.2677 5.2169 3.6172 H 1 noname 0.0266 38 H15 1.5295 4.4881 -0.6546 H 1 noname 0.0316 39 H16 3.0399 3.5891 -0.3742 H 1 noname 0.0316 40 H17 3.0637 8.0490 2.4974 H 1 noname 0.0266 41 H18 4.5742 7.1500 2.7778 H 1 noname 0.0266 42 H19 -3.7505 -3.6363 -0.1891 H 1 noname 0.1191 43 H20 -3.8621 -2.0323 0.2579 H 1 noname 0.1191 44 H21 2.5244 7.8963 4.9129 H 1 noname 0.0266 45 H22 4.0349 6.9973 5.1933 H 1 noname 0.0266 46 H23 -1.7828 1.2870 -0.6748 H 1 noname 0.0625 47 H24 2.9630 1.2585 0.1669 H 1 noname 0.0636 48 H25 -0.5791 3.3667 -0.4907 H 1 noname 0.0625 49 H26 3.8309 9.8295 4.0734 H 1 noname 0.0264 50 H27 5.3413 8.9305 4.3538 H 1 noname 0.0264 51 H28 -1.2855 -5.9261 -0.2217 H 1 noname 0.2101 52 H29 -3.7991 -2.6130 3.5713 H 1 noname 0.2101 53 H30 4.8623 10.4743 6.2342 H 1 noname 0.0230 54 H31 3.2916 9.6768 6.4889 H 1 noname 0.0230 55 H32 4.8020 8.7778 6.7693 H 1 noname 0.0230 @BOND 1 1 18 1 2 2 9 1 3 2 51 1 4 3 8 1 5 3 52 1 6 4 5 1 7 4 42 1 8 4 43 1 9 5 6 1 10 5 8 1 11 5 9 1 12 6 7 1 13 6 24 1 14 6 25 1 15 7 13 1 16 7 26 1 17 7 27 1 18 8 30 1 19 8 31 1 20 9 28 1 21 9 29 1 22 10 11 1 23 10 12 1 24 10 32 1 25 10 33 1 26 11 14 1 27 11 34 1 28 11 35 1 29 12 15 1 30 12 36 1 31 12 37 1 32 13 18 2 33 13 19 1 34 14 16 1 35 14 38 1 36 14 39 1 37 15 17 1 38 15 40 1 39 15 41 1 40 16 20 2 41 16 21 1 42 17 22 1 43 17 44 1 44 17 45 1 45 18 20 1 46 19 21 2 47 19 46 1 48 20 47 1 49 21 48 1 50 22 23 1 51 22 49 1 52 22 50 1 53 23 53 1 54 23 54 1 55 23 55 1 @SUBSTRUCTURE 1 noname 1