@MOLECULE 50306628 66 71 1 SMALL USER_CHARGES @ATOM 1 O1 2.9462 -13.2721 10.8613 O.2 1 noname -0.2749 2 C1 2.8181 -12.1556 10.3142 C.2 1 noname 0.0375 3 N1 3.9033 -11.4359 9.9980 N.3 1 noname -0.1344 4 N2 1.5955 -11.6783 10.0437 N.3 1 noname -0.0607 5 C2 3.7660 -10.2390 9.4115 C.2 1 noname -0.0033 6 C3 0.5033 -12.0335 10.8616 C.3 1 noname -0.0076 7 C4 4.7560 -9.2441 9.6544 C.2 1 noname -0.0222 8 C5 2.6356 -10.0174 8.5718 C.2 1 noname -0.0222 9 C6 4.6019 -7.9651 9.0282 C.2 1 noname -0.0118 10 C7 2.4895 -8.7375 7.9505 C.2 1 noname -0.0118 11 C8 3.4650 -7.7136 8.1807 C.2 1 noname -0.0184 12 C9 3.3036 -6.4492 7.5405 C.2 1 noname 0.0746 13 N3 2.2453 -6.1896 6.7029 N.2 1 noname -0.2583 14 N4 4.2258 -5.4584 7.7196 N.2 1 noname -0.2427 15 C10 2.0891 -5.0297 5.9964 C.2 1 noname 0.0577 16 C11 4.1383 -4.2934 7.0325 C.2 1 noname 0.1132 17 N5 1.0395 -4.8349 5.1729 N.3 1 noname -0.0864 18 C12 3.1134 -4.0715 6.1294 C.2 1 noname -0.0166 19 N6 4.9145 -3.2243 7.0058 N.3 1 noname 0.0477 20 C13 0.1343 -3.7081 5.4454 C.3 1 noname 0.0310 21 C14 0.9487 -5.7521 4.0403 C.3 1 noname 0.0310 22 C15 3.3580 -2.8537 5.4953 C.2 1 noname 0.0335 23 N7 4.4813 -2.4172 6.0854 N.2 1 noname -0.2884 24 C16 5.9840 -2.9875 7.9099 C.3 1 noname -0.0056 25 C17 -0.7631 -3.3976 4.2024 C.3 1 noname 0.0713 26 C18 -0.0552 -5.2230 2.9668 C.3 1 noname 0.0713 27 C19 7.2847 -3.7898 7.5003 C.3 1 noname -0.0300 28 C20 6.1038 -1.4449 8.1987 C.3 1 noname -0.0300 29 O2 -0.0502 -3.7732 2.9963 O.3 1 noname -0.3721 30 C21 -1.9886 -4.3253 4.1495 C.3 1 noname -0.0229 31 C22 -1.5114 -5.5512 3.3408 C.3 1 noname -0.0229 32 C23 8.6031 -2.9914 7.6957 C.3 1 noname -0.0252 33 C24 7.1306 -0.8101 7.2434 C.3 1 noname -0.0252 34 C25 8.5359 -1.4936 7.2583 C.3 1 noname 0.0543 35 O3 9.4265 -0.7272 8.0557 O.3 1 noname -0.3930 36 H1 4.8248 -11.7956 10.2019 H 1 noname 0.1384 37 H2 1.4999 -11.0675 9.2451 H 1 noname 0.1320 38 H3 0.7886 -11.9407 11.9094 H 1 noname 0.0397 39 H4 -0.3369 -11.3709 10.6537 H 1 noname 0.0397 40 H5 0.2136 -13.0636 10.6537 H 1 noname 0.0397 41 H6 5.6074 -9.4556 10.3013 H 1 noname 0.0639 42 H7 1.9016 -10.8066 8.4091 H 1 noname 0.0639 43 H8 5.3464 -7.1867 9.1958 H 1 noname 0.0630 44 H9 1.6353 -8.5425 7.3021 H 1 noname 0.0630 45 H10 -0.5208 -4.0516 6.2460 H 1 noname 0.0462 46 H11 0.7844 -2.8478 5.6045 H 1 noname 0.0462 47 H12 1.9421 -5.7515 3.5917 H 1 noname 0.0462 48 H13 0.5368 -6.6738 4.4513 H 1 noname 0.0462 49 H14 2.7937 -2.3519 4.7092 H 1 noname 0.0865 50 H15 5.6639 -3.4469 8.8450 H 1 noname 0.0527 51 H16 -1.0159 -2.3373 4.2129 H 1 noname 0.0616 52 H17 0.2396 -5.6136 1.9928 H 1 noname 0.0616 53 H18 7.3505 -4.6330 8.1878 H 1 noname 0.0287 54 H19 7.2076 -3.9660 6.4274 H 1 noname 0.0287 55 H20 5.1405 -0.9978 7.9531 H 1 noname 0.0287 56 H21 6.5139 -1.3384 9.2029 H 1 noname 0.0287 57 H22 -2.1990 -4.6564 5.1664 H 1 noname 0.0294 58 H23 -2.7619 -3.8219 3.5692 H 1 noname 0.0294 59 H24 -2.0911 -5.5900 2.4186 H 1 noname 0.0294 60 H25 -1.4970 -6.4099 4.0120 H 1 noname 0.0294 61 H26 8.7783 -2.9771 8.7715 H 1 noname 0.0293 62 H27 9.3290 -3.4605 7.0315 H 1 noname 0.0293 63 H28 6.7306 -0.9676 6.2417 H 1 noname 0.0293 64 H29 7.2851 0.2027 7.6155 H 1 noname 0.0293 65 H30 8.9110 -1.4534 6.2357 H 1 noname 0.0600 66 H31 9.2420 -0.8860 8.9843 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 24 19 1 26 20 25 1 27 21 26 1 28 22 23 2 29 24 27 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 26 29 1 35 27 32 1 36 28 33 1 37 30 31 1 38 34 32 1 39 33 34 1 40 34 35 1 41 3 36 1 42 4 37 1 43 6 38 1 44 6 39 1 45 6 40 1 46 7 41 1 47 8 42 1 48 9 43 1 49 10 44 1 50 20 45 1 51 20 46 1 52 21 47 1 53 21 48 1 54 22 49 1 55 24 50 1 56 25 51 1 57 26 52 1 58 27 53 1 59 27 54 1 60 28 55 1 61 28 56 1 62 30 57 1 63 30 58 1 64 31 59 1 65 31 60 1 66 32 61 1 67 32 62 1 68 33 63 1 69 33 64 1 70 34 65 1 71 35 66 1 @SUBSTRUCTURE 1 noname 1