@MOLECULE 227492 63 69 1 SMALL USER_CHARGES @ATOM 1 O1 1.1617 6.1197 2.2935 O.3 1 noname -0.3783 2 C1 0.8483 7.1244 1.2849 C.3 1 noname 0.0625 3 C2 2.5401 5.6611 2.3973 C.3 1 noname 0.0599 4 C3 1.4929 6.8403 -0.1165 C.3 1 noname 0.0366 5 C4 3.2428 5.3842 1.0324 C.3 1 noname 0.0285 6 N1 2.3107 5.6198 -0.0647 N.3 1 noname -0.0774 7 C5 2.3414 8.0645 -0.5307 C.3 1 noname -0.0469 8 C6 2.1302 4.6126 -0.9936 C.2 1 noname 0.0707 9 N2 1.9677 3.3239 -0.5605 N.2 1 noname -0.2681 10 C7 2.1082 4.7966 -2.3859 C.2 1 noname -0.0239 11 C8 1.8225 2.2522 -1.4045 C.2 1 noname 0.0825 12 N3 2.2075 5.8916 -3.1335 N.2 1 noname -0.2206 13 C9 1.9889 3.6959 -3.2163 C.2 1 noname 0.1125 14 N4 1.8608 2.4445 -2.7476 N.2 1 noname -0.2601 15 N5 1.4787 1.0247 -0.9327 N.3 1 noname -0.0555 16 C10 2.1570 5.4322 -4.4085 C.2 1 noname -0.0265 17 N6 2.0214 4.0915 -4.4688 N.3 1 noname 0.0229 18 C11 0.2873 0.8334 -0.1571 C.3 1 noname 0.0201 19 C12 1.9685 -0.2440 -1.4133 C.3 1 noname 0.0201 20 C13 2.2488 6.2540 -5.5529 C.2 1 noname -0.0038 21 C14 0.6101 0.0817 1.1932 C.3 1 noname -0.0107 22 C15 -0.4820 -0.0190 -1.2065 C.3 1 noname -0.0354 23 C16 2.4834 -1.1293 -0.2057 C.3 1 noname -0.0107 24 C17 0.6300 -0.7324 -2.0360 C.3 1 noname -0.0354 25 C18 2.1936 5.6972 -6.8752 C.2 1 noname -0.0145 26 C19 2.4011 7.6716 -5.4247 C.2 1 noname -0.0250 27 C20 1.3993 -1.2530 0.9306 C.3 1 noname 0.0571 28 C21 2.2849 6.5326 -8.0006 C.2 1 noname -0.0814 29 C22 2.0532 4.3713 -7.3495 C.2 1 noname -0.0316 30 C23 2.4929 8.5099 -6.5739 C.2 1 noname -0.0407 31 O2 1.8958 -1.8367 2.1228 O.3 1 noname -0.3929 32 N7 2.2051 5.7636 -9.1151 N.3 1 noname -0.0765 33 C24 2.4353 7.9469 -7.8762 C.2 1 noname -0.0371 34 C25 2.0660 4.4653 -8.7388 C.2 1 noname -0.1104 35 H1 -0.2327 7.0574 1.1622 H 1 noname 0.0582 36 H2 1.2977 8.0412 1.6666 H 1 noname 0.0582 37 H3 3.0662 6.4950 2.8621 H 1 noname 0.0580 38 H4 2.4668 4.7056 2.9166 H 1 noname 0.0580 39 H5 0.7431 6.6291 -0.8790 H 1 noname 0.0492 40 H6 4.0327 6.1249 0.9073 H 1 noname 0.0459 41 H7 3.4806 4.3213 0.9891 H 1 noname 0.0459 42 H8 2.6976 8.5785 0.3621 H 1 noname 0.0247 43 H9 3.1938 7.7321 -1.1231 H 1 noname 0.0247 44 H10 1.7309 8.7461 -1.1231 H 1 noname 0.0247 45 H11 1.9572 3.5026 -5.2868 H 1 noname 0.1559 46 H12 -0.2000 1.7577 0.1533 H 1 noname 0.0473 47 H13 2.8133 -0.1764 -2.0987 H 1 noname 0.0473 48 H14 1.2832 0.7300 1.7541 H 1 noname 0.0309 49 H15 -0.3492 -0.2092 1.6215 H 1 noname 0.0309 50 H16 -1.0385 -0.7854 -0.6671 H 1 noname 0.0283 51 H17 -1.0051 0.6677 -1.8720 H 1 noname 0.0283 52 H18 2.6261 -2.1351 -0.6008 H 1 noname 0.0309 53 H19 3.3240 -0.5918 0.2331 H 1 noname 0.0309 54 H20 0.5808 -0.3514 -3.0561 H 1 noname 0.0283 55 H21 0.5493 -1.8033 -1.8496 H 1 noname 0.0283 56 H22 2.4480 8.1214 -4.4329 H 1 noname 0.0630 57 H23 0.6933 -2.0333 0.6465 H 1 noname 0.0601 58 H24 1.9549 3.4587 -6.7615 H 1 noname 0.0643 59 H25 2.6078 9.5874 -6.4561 H 1 noname 0.0623 60 H26 1.8646 -2.7933 2.0478 H 1 noname 0.2104 61 H27 2.2429 6.1013 -10.0662 H 1 noname 0.1522 62 H28 2.5048 8.5841 -8.7578 H 1 noname 0.0642 63 H29 1.9788 3.6337 -9.4381 H 1 noname 0.0789 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 2 17 13 17 1 18 13 14 1 19 15 18 1 20 15 19 1 21 16 20 1 22 16 17 1 23 18 21 1 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 21 27 1 30 22 24 1 31 23 27 1 32 25 28 1 33 25 29 1 34 26 30 2 35 27 31 1 36 28 32 1 37 28 33 2 38 29 34 2 39 30 33 1 40 32 34 1 41 2 35 1 42 2 36 1 43 3 37 1 44 3 38 1 45 4 39 1 46 5 40 1 47 5 41 1 48 7 42 1 49 7 43 1 50 7 44 1 51 17 45 1 52 18 46 1 53 19 47 1 54 21 48 1 55 21 49 1 56 22 50 1 57 22 51 1 58 23 52 1 59 23 53 1 60 24 54 1 61 24 55 1 62 26 56 1 63 27 57 1 64 29 58 1 65 30 59 1 66 31 60 1 67 32 61 1 68 33 62 1 69 34 63 1 @SUBSTRUCTURE 1 noname 1