@MOLECULE 119025828 67 69 1 SMALL USER_CHARGES @ATOM 1 S1 -5.8657 -6.7703 -10.7063 S 1 noname -0.0630 2 O1 -7.8617 -4.4167 -14.4606 O.2 1 noname -0.2907 3 O2 -7.8885 -4.1280 -11.4696 O.2 1 noname -0.2880 4 O3 -4.4811 -7.5644 -10.8476 O.2 1 noname -0.1939 5 O4 -6.8342 -7.7486 -9.8868 O.2 1 noname -0.1939 6 N1 -5.7721 -3.4398 -12.0511 N.3 1 noname -0.0557 7 N2 -12.4389 0.0464 -11.8939 N.3 1 noname -0.1150 8 N3 -8.2475 -2.2713 -13.7193 N.3 1 noname -0.0744 9 N4 -5.4771 -5.4208 -9.6208 N.3 1 noname 0.0082 10 N5 -14.5745 -0.0184 -10.7993 N.3 1 noname -0.1332 11 N6 -13.3325 -1.8806 -10.8407 N.2 1 noname -0.2732 12 C1 -10.2464 -0.8462 -13.7206 C.3 1 noname -0.0259 13 C2 -5.9869 -3.2299 -13.4763 C.3 1 noname 0.0907 14 C3 -4.9530 -4.2292 -14.0658 C.3 1 noname -0.0274 15 C4 -11.7276 -1.0054 -14.1585 C.3 1 noname -0.0358 16 C5 -9.9462 -0.2501 -12.3011 C.3 1 noname -0.0358 17 C6 -3.8797 -4.3615 -12.9607 C.3 1 noname -0.0379 18 C7 -4.3544 -3.4313 -11.8246 C.3 1 noname 0.0067 19 C8 -9.6730 -2.2686 -13.8797 C.3 1 noname 0.0056 20 C9 -12.7145 -0.1091 -13.3675 C.3 1 noname 0.0057 21 C10 -11.1285 -0.4014 -11.3169 C.3 1 noname 0.0057 22 C11 -7.4087 -3.3421 -13.9721 C.2 1 noname 0.0462 23 C12 -6.6962 -3.8833 -11.0987 C.2 1 noname 0.0547 24 C13 -6.3842 -4.2281 -9.6749 C.3 1 noname 0.1020 25 C14 -7.6552 -4.5078 -8.8170 C.3 1 noname -0.0026 26 C15 -13.4831 -0.6528 -11.1496 C.2 1 noname -0.1415 27 C16 -7.4154 -4.8476 -7.3945 C.2 1 noname -0.0541 28 C17 -7.4682 -3.8219 -6.4320 C.2 1 noname -0.0567 29 C18 -7.1184 -6.1736 -6.9834 C.2 1 noname -0.0567 30 C19 -6.5494 -6.2429 -12.2857 C.3 1 noname 0.0602 31 C20 -7.1483 -4.0960 -5.0925 C.2 1 noname -0.0604 32 C21 -6.7440 -6.4301 -5.6451 C.2 1 noname -0.0604 33 C22 -6.7710 -5.3927 -4.7007 C.2 1 noname -0.0616 34 H1 -9.7089 -0.1929 -14.4079 H 1 noname 0.0317 35 H2 -5.6519 -2.2136 -13.7526 H 1 noname 0.0568 36 H3 -5.4316 -5.1955 -14.2250 H 1 noname 0.0288 37 H4 -4.5579 -3.8256 -14.9981 H 1 noname 0.0288 38 H5 -12.0255 -2.0492 -14.0596 H 1 noname 0.0283 39 H6 -9.6862 0.8041 -12.3972 H 1 noname 0.0283 40 H7 -11.8193 -0.8000 -15.2250 H 1 noname 0.0283 41 H8 -9.0529 -0.7147 -11.8837 H 1 noname 0.0283 42 H9 -3.8534 -5.3901 -12.6010 H 1 noname 0.0280 43 H10 -2.8925 -4.0388 -13.2914 H 1 noname 0.0280 44 H11 -4.1375 -3.8938 -10.8617 H 1 noname 0.0436 45 H12 -3.9422 -2.4376 -12.0002 H 1 noname 0.0436 46 H13 -10.1235 -2.9270 -13.1370 H 1 noname 0.0435 47 H14 -9.9037 -2.6998 -14.8538 H 1 noname 0.0435 48 H15 -11.2073 -1.4416 -11.0008 H 1 noname 0.0435 49 H16 -10.9366 0.1169 -10.3775 H 1 noname 0.0435 50 H17 -13.7315 -0.4745 -13.5103 H 1 noname 0.0435 51 H18 -12.5633 0.8817 -13.7958 H 1 noname 0.0435 52 H19 -7.8556 -1.4622 -13.3400 H 1 noname 0.1310 53 H20 -5.8736 -3.3763 -9.1966 H 1 noname 0.0579 54 H21 -8.3297 -3.6537 -8.8778 H 1 noname 0.0337 55 H22 -8.1105 -5.3725 -9.2997 H 1 noname 0.0337 56 H23 -5.4205 -5.7624 -8.6593 H 1 noname 0.1448 57 H24 -14.5287 0.8994 -11.1099 H 1 noname 0.1267 58 H25 -15.3441 -0.4559 -11.1958 H 1 noname 0.1267 59 H26 -14.0010 -2.3282 -10.3643 H 1 noname 0.1898 60 H27 -7.7239 -2.8785 -6.6821 H 1 noname 0.0625 61 H28 -7.1663 -6.9679 -7.6292 H 1 noname 0.0625 62 H29 -7.6381 -6.2601 -12.2342 H 1 noname 0.0440 63 H30 -6.2121 -6.9188 -13.0714 H 1 noname 0.0440 64 H31 -6.2121 -5.2305 -12.5077 H 1 noname 0.0440 65 H32 -7.2066 -3.3390 -4.4118 H 1 noname 0.0622 66 H33 -6.4467 -7.3767 -5.3735 H 1 noname 0.0622 67 H34 -6.5087 -5.5774 -3.7370 H 1 noname 0.0622 @BOND 1 1 4 2 2 1 5 2 3 1 9 1 4 1 30 1 5 2 22 2 6 3 23 2 7 6 13 1 8 6 18 1 9 6 23 1 10 7 20 1 11 7 21 1 12 7 26 1 13 8 19 1 14 8 22 1 15 8 52 1 16 24 9 1 17 9 56 1 18 10 26 1 19 10 57 1 20 10 58 1 21 11 26 2 22 11 59 1 23 12 15 1 24 12 16 1 25 12 19 1 26 12 34 1 27 13 14 1 28 13 22 1 29 13 35 1 30 14 17 1 31 14 36 1 32 14 37 1 33 15 20 1 34 15 38 1 35 15 40 1 36 16 21 1 37 16 39 1 38 16 41 1 39 17 18 1 40 17 42 1 41 17 43 1 42 18 44 1 43 18 45 1 44 19 46 1 45 19 47 1 46 20 50 1 47 20 51 1 48 21 48 1 49 21 49 1 50 23 24 1 51 24 25 1 52 24 53 1 53 25 27 1 54 25 54 1 55 25 55 1 56 27 28 2 57 27 29 1 58 28 31 1 59 28 60 1 60 29 32 2 61 29 61 1 62 30 62 1 63 30 63 1 64 30 64 1 65 31 33 2 66 31 65 1 67 32 33 1 68 32 66 1 69 33 67 1 @SUBSTRUCTURE 1 noname 1