@MOLECULE 50308779 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 10.9974 -3.5435 1.3115 O.2 1 noname -0.2544 2 C1 11.2850 -4.7277 1.0331 C.2 1 noname 0.1197 3 N1 12.5663 -5.1197 1.0154 N.3 1 noname -0.1328 4 N2 10.3120 -5.6052 0.7522 N.3 1 noname -0.1235 5 C2 13.5393 -4.2422 1.2963 C.2 1 noname -0.0532 6 C3 9.0307 -5.2132 0.7698 C.2 1 noname -0.0032 7 C4 14.8683 -4.6488 1.2781 C.2 1 noname -0.0359 8 C5 13.2195 -2.9254 1.6060 C.2 1 noname -0.0359 9 C6 8.0272 -6.1738 1.1159 C.2 1 noname -0.0218 10 C7 8.7278 -3.8526 0.4416 C.2 1 noname -0.0218 11 C8 15.8776 -3.7386 1.5694 C.2 1 noname -0.0592 12 C9 14.2288 -2.0152 1.8974 C.2 1 noname -0.0592 13 C10 6.6638 -5.7588 1.1376 C.2 1 noname -0.0117 14 C11 7.3596 -3.4494 0.4670 C.2 1 noname -0.0117 15 C12 15.5579 -2.4218 1.8791 C.2 1 noname -0.0312 16 C13 6.3173 -4.3955 0.8176 C.2 1 noname -0.0180 17 N3 16.5309 -1.5443 2.1600 N.3 1 noname -0.1402 18 C14 4.9407 -4.0163 0.8596 C.2 1 noname 0.0791 19 C15 16.7913 -1.5589 3.5457 C.3 1 noname -0.0087 20 C16 16.1241 -0.2513 1.7718 C.3 1 noname -0.0087 21 N4 4.6404 -2.7166 0.6113 N.2 1 noname -0.2467 22 N5 3.8846 -4.8594 1.1112 N.2 1 noname -0.2311 23 C17 3.3836 -2.2187 0.5522 C.2 1 noname 0.0925 24 C18 2.6013 -4.4052 1.0939 C.2 1 noname 0.1486 25 N6 3.2902 -0.9374 0.1395 N.3 1 noname -0.0765 26 C19 2.3156 -3.0911 0.8078 C.2 1 noname 0.0332 27 N7 1.4245 -5.0030 1.2948 N.3 1 noname 0.0757 28 C20 3.2227 0.1559 1.0944 C.3 1 noname 0.0282 29 C21 3.5430 -0.7019 -1.2692 C.3 1 noname 0.0282 30 N8 0.9878 -2.9437 0.8189 N.2 1 noname -0.1446 31 N9 0.4959 -4.1078 1.1213 N.2 1 noname -0.2129 32 C22 1.2244 -6.3571 1.6333 C.3 1 noname 0.0012 33 C23 4.1028 1.3871 0.6907 C.3 1 noname 0.0599 34 C24 4.8627 0.1094 -1.4036 C.3 1 noname 0.0599 35 C25 0.3814 -7.0341 0.5507 C.3 1 noname -0.0446 36 C26 0.4963 -6.4449 2.9760 C.3 1 noname -0.0446 37 O2 5.0617 1.1377 -0.3936 O.3 1 noname -0.3786 38 H1 12.7986 -6.0765 0.7904 H 1 noname 0.1385 39 H2 10.5443 -6.5620 0.5272 H 1 noname 0.1385 40 H3 15.1191 -5.6814 1.0352 H 1 noname 0.0639 41 H4 12.1773 -2.6066 1.6203 H 1 noname 0.0639 42 H5 8.2962 -7.2019 1.3583 H 1 noname 0.0639 43 H6 9.5148 -3.1452 0.1803 H 1 noname 0.0639 44 H7 16.9199 -4.0574 1.5551 H 1 noname 0.0639 45 H8 13.9780 -0.9826 2.1402 H 1 noname 0.0639 46 H9 5.8896 -6.4806 1.3977 H 1 noname 0.0630 47 H10 7.1105 -2.4177 0.2185 H 1 noname 0.0630 48 H11 16.8564 -2.5902 3.8923 H 1 noname 0.0398 49 H12 17.7340 -1.0488 3.7436 H 1 noname 0.0398 50 H13 15.9847 -1.0488 4.0723 H 1 noname 0.0398 51 H14 15.9344 0.3519 2.6597 H 1 noname 0.0398 52 H15 16.9108 0.2140 1.1778 H 1 noname 0.0398 53 H16 15.2128 -0.3201 1.1778 H 1 noname 0.0398 54 H17 2.1817 0.4779 1.0677 H 1 noname 0.0459 55 H18 3.6423 -0.2565 2.0119 H 1 noname 0.0459 56 H19 3.7027 -1.6856 -1.7107 H 1 noname 0.0459 57 H20 2.7221 -0.0750 -1.6175 H 1 noname 0.0459 58 H21 2.2245 -6.7869 1.6903 H 1 noname 0.0522 59 H22 3.4261 2.1386 0.2839 H 1 noname 0.0580 60 H23 4.7267 1.6249 1.5523 H 1 noname 0.0580 61 H24 5.6819 -0.5905 -1.2384 H 1 noname 0.0580 62 H25 4.7992 0.6628 -2.3405 H 1 noname 0.0580 63 H26 0.4606 -8.1165 0.6525 H 1 noname 0.0250 64 H27 -0.6607 -6.7341 0.6611 H 1 noname 0.0250 65 H28 0.7437 -6.7341 -0.4325 H 1 noname 0.0250 66 H29 0.3515 -7.4917 3.2430 H 1 noname 0.0250 67 H30 1.0916 -5.9528 3.7451 H 1 noname 0.0250 68 H31 -0.4731 -5.9528 2.8966 H 1 noname 0.0250 @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 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 21 23 1 25 22 24 2 26 23 25 1 27 23 26 2 28 24 27 1 29 24 26 1 30 25 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 30 31 2 38 32 35 1 39 32 36 1 40 33 37 1 41 34 37 1 42 3 38 1 43 4 39 1 44 7 40 1 45 8 41 1 46 9 42 1 47 10 43 1 48 11 44 1 49 12 45 1 50 13 46 1 51 14 47 1 52 19 48 1 53 19 49 1 54 19 50 1 55 20 51 1 56 20 52 1 57 20 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 32 58 1 63 33 59 1 64 33 60 1 65 34 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 35 65 1 70 36 66 1 71 36 67 1 72 36 68 1 @SUBSTRUCTURE 1 noname 1