@MOLECULE 50308778 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 10.9960 -3.6393 1.3266 O.2 1 noname -0.2544 2 C1 11.2783 -4.8397 1.1217 C.2 1 noname 0.1203 3 N1 12.6443 -5.1873 1.0909 N.3 1 noname -0.1233 4 N2 10.2186 -5.7234 0.9427 N.3 1 noname -0.1235 5 C2 13.5793 -4.2112 1.2724 C.2 1 noname -0.0051 6 C3 8.9669 -5.2035 0.9123 C.2 1 noname -0.0032 7 C4 14.9165 -4.7280 1.2474 C.2 1 noname -0.0092 8 C5 13.2851 -2.7873 1.4742 C.2 1 noname -0.0127 9 C6 8.0009 -6.1348 1.3920 C.2 1 noname -0.0218 10 C7 8.6216 -3.8676 0.4597 C.2 1 noname -0.0218 11 C8 15.9704 -3.7806 1.4314 C.2 1 noname 0.0056 12 C9 14.3518 -1.8841 1.6524 C.2 1 noname 0.0012 13 C10 6.6503 -5.7173 1.4285 C.2 1 noname -0.0117 14 C11 7.2890 -3.4604 0.5127 C.2 1 noname -0.0117 15 N3 15.5982 -2.4619 1.6148 N.2 1 noname -0.2641 16 C12 17.3730 -4.1859 1.4259 C.3 1 noname 0.0324 17 C13 6.3077 -4.3891 0.9956 C.2 1 noname -0.0180 18 C14 4.9412 -3.9678 1.0244 C.2 1 noname 0.0790 19 N4 4.6438 -2.6936 0.6463 N.2 1 noname -0.2469 20 N5 3.8929 -4.7710 1.3792 N.2 1 noname -0.2314 21 C15 3.4009 -2.1665 0.5623 C.2 1 noname 0.0924 22 C16 2.6151 -4.2985 1.3439 C.2 1 noname 0.1484 23 N6 3.3204 -0.9278 0.0306 N.3 1 noname -0.0765 24 C17 2.3360 -3.0032 0.9367 C.2 1 noname 0.0329 25 N7 1.4371 -4.8698 1.6277 N.3 1 noname 0.0746 26 C18 3.2623 0.2335 0.8899 C.3 1 noname 0.0282 27 C19 3.5099 -0.8478 -1.3968 C.3 1 noname 0.0282 28 N8 1.0081 -2.8452 0.9736 N.2 1 noname -0.1448 29 N9 0.5161 -3.9759 1.3935 N.2 1 noname -0.2137 30 C20 1.2318 -6.1856 2.0910 C.3 1 noname -0.0043 31 C21 4.1547 1.3991 0.3513 C.3 1 noname 0.0599 32 C22 4.8261 -0.0524 -1.6411 C.3 1 noname 0.0599 33 C23 0.3563 -6.9467 1.0935 C.3 1 noname -0.0473 34 O2 5.1031 1.0393 -0.7030 O.3 1 noname -0.3786 35 H1 12.9535 -6.1366 0.9388 H 1 noname 0.1385 36 H2 10.3547 -6.7187 0.8373 H 1 noname 0.1385 37 H3 15.1216 -5.7878 1.0962 H 1 noname 0.0658 38 H4 12.2672 -2.3978 1.4919 H 1 noname 0.0655 39 H5 8.2859 -7.1342 1.7206 H 1 noname 0.0639 40 H6 9.3656 -3.1680 0.0789 H 1 noname 0.0639 41 H7 14.2219 -0.8132 1.8083 H 1 noname 0.0839 42 H8 5.8859 -6.4079 1.7844 H 1 noname 0.0630 43 H9 7.0242 -2.4539 0.1888 H 1 noname 0.0630 44 H10 17.7258 -4.2878 2.4521 H 1 noname 0.0295 45 H11 17.4731 -5.1412 0.9107 H 1 noname 0.0295 46 H12 17.9673 -3.4312 0.9107 H 1 noname 0.0295 47 H13 2.2242 0.5628 0.8441 H 1 noname 0.0459 48 H14 3.6874 -0.0987 1.8370 H 1 noname 0.0459 49 H15 3.6564 -1.8725 -1.7383 H 1 noname 0.0459 50 H16 2.6748 -0.2603 -1.7783 H 1 noname 0.0459 51 H17 2.2194 -6.6466 2.0971 H 1 noname 0.0488 52 H18 0.6738 -6.0801 3.0214 H 1 noname 0.0488 53 H19 3.4838 2.1121 -0.1279 H 1 noname 0.0580 54 H20 4.7876 1.7180 1.1795 H 1 noname 0.0580 55 H21 5.6461 -0.7530 -1.4832 H 1 noname 0.0580 56 H22 4.7132 0.4465 -2.6036 H 1 noname 0.0580 57 H23 -0.3573 -7.5670 1.6358 H 1 noname 0.0247 58 H24 -0.1827 -6.2360 0.4670 H 1 noname 0.0247 59 H25 0.9851 -7.5793 0.4670 H 1 noname 0.0247 @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 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 11 16 1 16 12 15 1 17 13 17 2 18 14 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 1 25 21 24 2 26 22 25 1 27 22 24 1 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 28 29 2 36 30 33 1 37 31 34 1 38 32 34 1 39 3 35 1 40 4 36 1 41 7 37 1 42 8 38 1 43 9 39 1 44 10 40 1 45 12 41 1 46 13 42 1 47 14 43 1 48 16 44 1 49 16 45 1 50 16 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 30 51 1 56 30 52 1 57 31 53 1 58 31 54 1 59 32 55 1 60 32 56 1 61 33 57 1 62 33 58 1 63 33 59 1 @SUBSTRUCTURE 1 noname 1