@MOLECULE 125306 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 3.5332 -6.5870 0.3121 O.3 1 noname -0.2487 2 C1 3.4705 -5.2538 0.5147 C.2 1 noname 0.0328 3 C2 2.3766 -7.0137 -0.3926 C.3 1 noname 0.0440 4 N1 4.0104 -4.3978 -0.4342 N.2 1 noname -0.2277 5 C3 2.8590 -4.7637 1.6836 C.2 1 noname 0.0028 6 C4 3.9901 -3.0083 -0.3069 C.2 1 noname 0.0078 7 C5 2.8679 -3.3518 1.7580 C.2 1 noname -0.0264 8 C6 3.3885 -2.4115 0.8504 C.2 1 noname -0.0101 9 N2 3.2890 -1.0432 1.1237 N.3 1 noname 0.0160 10 C7 2.8303 -0.0542 2.0405 C.2 1 noname 0.0792 11 N3 3.1959 1.1306 1.4368 N.2 1 noname -0.2145 12 C8 2.1397 0.0364 3.3308 C.2 1 noname 0.0301 13 C9 2.9762 2.3978 1.9272 C.2 1 noname 0.0833 14 C10 1.6054 -0.9810 4.2591 C.2 1 noname 0.0840 15 C11 1.9239 1.3580 3.8174 C.2 1 noname 0.0492 16 N4 2.3318 2.4547 3.1293 N.2 1 noname -0.2399 17 C12 3.3900 3.6072 1.2354 C.2 1 noname 0.0015 18 N5 0.9561 -0.8075 5.4778 N.2 1 noname -0.2145 19 N6 1.7484 -2.2813 3.9092 N.2 1 noname -0.2359 20 C13 3.1179 4.9009 1.8249 C.2 1 noname 0.0137 21 C14 4.0696 3.5093 -0.0348 C.2 1 noname 0.0137 22 C15 0.5047 -1.8653 6.2493 C.2 1 noname 0.0971 23 C16 1.3363 -3.3744 4.6054 C.2 1 noname 0.0693 24 C17 3.5289 6.0771 1.1362 C.2 1 noname 0.0098 25 C18 4.4681 4.7050 -0.6991 C.2 1 noname 0.0098 26 N7 0.7100 -3.1344 5.7857 N.2 1 noname -0.2251 27 N8 -0.1159 -1.6505 7.4173 N.3 1 noname -0.0771 28 C19 1.5551 -4.7306 4.1109 C.3 1 noname 0.0696 29 N9 4.1728 5.9009 -0.0727 N.2 1 noname -0.2367 30 H1 1.6022 -7.2993 0.3193 H 1 noname 0.0535 31 H2 2.0119 -6.1996 -1.0190 H 1 noname 0.0535 32 H3 2.6279 -7.8696 -1.0190 H 1 noname 0.0535 33 H4 2.4255 -5.4080 2.4485 H 1 noname 0.0667 34 H5 4.4350 -2.4014 -1.0955 H 1 noname 0.0857 35 H6 2.4046 -2.9247 2.6474 H 1 noname 0.0641 36 H7 3.7266 -0.5810 0.3395 H 1 noname 0.1358 37 H8 1.4198 1.5398 4.7666 H 1 noname 0.0849 38 H9 2.6058 4.9890 2.7830 H 1 noname 0.0646 39 H10 4.2799 2.5408 -0.4885 H 1 noname 0.0646 40 H11 3.3560 7.0815 1.5225 H 1 noname 0.0839 41 H12 4.9843 4.7048 -1.6591 H 1 noname 0.0839 42 H13 0.4227 -1.5695 8.2679 H 1 noname 0.1273 43 H14 -1.1222 -1.5695 7.4472 H 1 noname 0.1273 44 H15 1.6650 -5.4117 4.9548 H 1 noname 0.0312 45 H16 0.7033 -5.0381 3.5044 H 1 noname 0.0312 46 H17 2.4605 -4.7545 3.5044 H 1 noname 0.0312 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 13 17 1 18 14 18 2 19 14 19 1 20 15 16 1 21 17 20 2 22 17 21 1 23 18 22 1 24 19 23 2 25 20 24 1 26 21 25 2 27 22 26 2 28 22 27 1 29 23 28 1 30 23 26 1 31 24 29 2 32 25 29 1 33 3 30 1 34 3 31 1 35 3 32 1 36 5 33 1 37 6 34 1 38 7 35 1 39 9 36 1 40 15 37 1 41 20 38 1 42 21 39 1 43 24 40 1 44 25 41 1 45 27 42 1 46 27 43 1 47 28 44 1 48 28 45 1 49 28 46 1 @SUBSTRUCTURE 1 noname 1