@MOLECULE 50304687 44 49 1 SMALL USER_CHARGES @ATOM 1 S1 4.0837 -0.4898 -3.4613 S.3 1 noname -0.2069 2 C1 3.3703 1.0827 -3.1410 C.2 1 noname -0.0023 3 C2 5.1147 -0.0587 -4.8409 C.2 1 noname 0.0391 4 C3 2.4404 1.5721 -2.2061 C.2 1 noname 0.0721 5 C4 4.0215 1.9172 -4.0483 C.2 1 noname 0.0846 6 C5 4.9024 1.3210 -4.9628 C.2 1 noname 0.0317 7 N1 2.3335 2.9215 -2.1390 N.2 1 noname -0.2333 8 N2 1.7799 0.8438 -1.2887 N.3 1 noname -0.0826 9 N3 3.8272 3.2566 -3.9078 N.2 1 noname -0.2430 10 C6 3.0370 3.7987 -2.9138 C.2 1 noname 0.0780 11 C7 0.3557 1.1469 -1.1202 C.3 1 noname 0.0311 12 C8 2.6174 0.0098 -0.4311 C.3 1 noname 0.0311 13 C9 2.8859 5.2022 -2.6486 C.2 1 noname -0.0107 14 C10 -0.1666 0.5450 0.2108 C.3 1 noname 0.0713 15 C11 1.8266 -0.4540 0.8262 C.3 1 noname 0.0713 16 C12 3.6277 6.1083 -3.4606 C.2 1 noname -0.0005 17 C13 2.0088 5.7085 -1.6186 C.2 1 noname -0.0097 18 O1 0.8944 0.5901 1.2003 O.3 1 noname -0.3721 19 C14 -0.4246 -0.9588 0.0273 C.3 1 noname -0.0229 20 C15 0.8858 -1.6261 0.4991 C.3 1 noname -0.0229 21 C16 3.4565 7.4867 -3.2150 C.2 1 noname -0.0248 22 C17 1.8243 7.0919 -1.3574 C.2 1 noname -0.0312 23 C18 2.5853 7.9391 -2.2002 C.2 1 noname -0.0737 24 C19 4.0355 8.5812 -3.8401 C.2 1 noname -0.0378 25 N4 2.6329 9.2771 -2.2065 N.3 1 noname -0.0755 26 C20 3.4885 9.6833 -3.1731 C.2 1 noname -0.1114 27 H1 5.7900 -0.5739 -5.5239 H 1 noname 0.0740 28 H2 5.4012 1.9056 -5.7359 H 1 noname 0.0654 29 H3 0.2945 2.2320 -1.0378 H 1 noname 0.0462 30 H4 -0.1521 0.6328 -1.9362 H 1 noname 0.0462 31 H5 2.8452 -0.8765 -1.0233 H 1 noname 0.0462 32 H6 3.4232 0.6610 -0.0925 H 1 noname 0.0462 33 H7 -1.0352 1.1065 0.5550 H 1 noname 0.0616 34 H8 2.5381 -0.6746 1.6219 H 1 noname 0.0616 35 H9 4.3025 5.7593 -4.2423 H 1 noname 0.0637 36 H10 1.4522 5.0038 -1.0008 H 1 noname 0.0630 37 H11 -1.2170 -1.2482 0.7176 H 1 noname 0.0294 38 H12 -0.5346 -1.1507 -1.0400 H 1 noname 0.0294 39 H13 1.3098 -2.1652 -0.3481 H 1 noname 0.0294 40 H14 0.6759 -2.1526 1.4302 H 1 noname 0.0294 41 H15 1.1591 7.4690 -0.5807 H 1 noname 0.0642 42 H16 4.7516 8.5763 -4.6619 H 1 noname 0.0642 43 H17 2.1109 9.8793 -1.5860 H 1 noname 0.1522 44 H18 3.7030 10.7315 -3.3812 H 1 noname 0.0789 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 2 9 5 6 1 10 7 10 2 11 8 11 1 12 8 12 1 13 9 10 1 14 10 13 1 15 11 14 1 16 12 15 1 17 13 16 2 18 13 17 1 19 14 18 1 20 14 19 1 21 15 20 1 22 15 18 1 23 16 21 1 24 17 22 2 25 19 20 1 26 21 23 2 27 21 24 1 28 22 23 1 29 23 25 1 30 24 26 2 31 25 26 1 32 3 27 1 33 6 28 1 34 11 29 1 35 11 30 1 36 12 31 1 37 12 32 1 38 14 33 1 39 15 34 1 40 16 35 1 41 17 36 1 42 19 37 1 43 19 38 1 44 20 39 1 45 20 40 1 46 22 41 1 47 24 42 1 48 25 43 1 49 26 44 1 @SUBSTRUCTURE 1 noname 1