@MOLECULE 50400336 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 8.4087 0.7655 3.8479 O.2 1 noname -0.2747 2 C1 7.4548 1.1557 3.1405 C.2 1 noname 0.0382 3 N1 6.6632 2.1475 3.5710 N.3 1 noname -0.1344 4 N2 7.2239 0.5823 1.9516 N.3 1 noname -0.0587 5 C2 5.6407 2.5658 2.8127 C.2 1 noname -0.0044 6 C3 7.5630 -0.7704 1.7436 C.3 1 noname 0.0011 7 C4 5.7627 2.4640 1.3896 C.2 1 noname -0.0225 8 C5 4.4813 3.0921 3.4649 C.2 1 noname -0.0225 9 C6 7.1984 -1.1735 0.3134 C.3 1 noname -0.0521 10 C7 4.6660 2.9041 0.5849 C.2 1 noname -0.0130 11 C8 3.3966 3.5260 2.6433 C.2 1 noname -0.0130 12 C9 3.4724 3.4266 1.1988 C.2 1 noname -0.0187 13 C10 2.3746 3.8523 0.3740 C.2 1 noname 0.0611 14 N3 1.2496 4.3200 0.9699 N.2 1 noname -0.2328 15 N4 2.3920 3.8838 -0.9924 N.2 1 noname -0.2497 16 C11 0.2053 4.8948 0.3279 C.2 1 noname 0.0396 17 C12 1.3722 4.4033 -1.7362 C.2 1 noname 0.0198 18 N5 -0.7140 5.4733 1.1808 N.3 1 noname -0.0908 19 C13 0.2409 4.9883 -1.0962 C.2 1 noname -0.0009 20 C14 1.4851 4.4578 -3.2144 C.3 1 noname 0.0475 21 C15 -1.9398 4.7726 1.5547 C.3 1 noname 0.0365 22 C16 -0.3516 6.7453 1.7854 C.3 1 noname 0.0284 23 C17 -0.7858 5.7958 -1.8394 C.3 1 noname 0.0350 24 N6 0.9674 5.7700 -3.6930 N.3 1 noname -0.0853 25 C18 -2.2710 4.9338 3.0831 C.3 1 noname 0.0625 26 C19 -1.8014 3.2869 1.2168 C.3 1 noname -0.0469 27 C20 -0.3411 6.6054 3.3373 C.3 1 noname 0.0599 28 C21 -0.4736 5.9483 -3.3628 C.3 1 noname 0.0092 29 C22 1.1362 5.8598 -5.0193 C.2 1 noname 0.0588 30 O2 -1.2078 5.5410 3.8755 O.3 1 noname -0.3783 31 N7 1.3287 7.0565 -5.5907 N.2 1 noname -0.2461 32 C23 1.1115 4.7117 -5.8024 C.2 1 noname 0.0208 33 C24 1.4974 7.1464 -6.9170 C.2 1 noname 0.0265 34 N8 1.2803 4.8015 -7.1287 N.2 1 noname -0.2397 35 C25 1.4728 5.9982 -7.7001 C.2 1 noname -0.0044 36 H1 6.8373 2.5797 4.4671 H 1 noname 0.1384 37 H2 6.8057 1.1542 1.2318 H 1 noname 0.1323 38 H3 8.6476 -0.8146 1.8430 H 1 noname 0.0430 39 H4 6.9296 -1.3351 2.4277 H 1 noname 0.0430 40 H5 6.6662 2.0621 0.9312 H 1 noname 0.0639 41 H6 4.4262 3.1601 4.5514 H 1 noname 0.0639 42 H7 7.1787 -2.2606 0.2361 H 1 noname 0.0243 43 H8 6.2159 -0.7736 0.0625 H 1 noname 0.0243 44 H9 7.9407 -0.7736 -0.3773 H 1 noname 0.0243 45 H10 4.7401 2.8411 -0.5008 H 1 noname 0.0630 46 H11 2.5064 3.9352 3.1210 H 1 noname 0.0630 47 H12 2.5489 4.4308 -3.4503 H 1 noname 0.0502 48 H13 0.8196 3.6904 -3.6097 H 1 noname 0.0502 49 H14 -2.7127 5.2394 0.9440 H 1 noname 0.0492 50 H15 0.6698 6.9425 1.4597 H 1 noname 0.0459 51 H16 -1.1520 7.4346 1.5164 H 1 noname 0.0459 52 H17 -1.7089 5.2210 -1.7656 H 1 noname 0.0331 53 H18 -0.7300 6.7951 -1.4075 H 1 noname 0.0331 54 H19 -3.0974 5.6405 3.1592 H 1 noname 0.0582 55 H20 -2.3721 3.9304 3.4967 H 1 noname 0.0582 56 H21 -1.7475 2.7080 2.1388 H 1 noname 0.0247 57 H22 -2.6652 2.9645 0.6354 H 1 noname 0.0247 58 H23 -0.8929 3.1296 0.6354 H 1 noname 0.0247 59 H24 0.6679 6.3019 3.6164 H 1 noname 0.0580 60 H25 -0.7629 7.5277 3.7367 H 1 noname 0.0580 61 H26 -0.9832 5.1308 -3.8727 H 1 noname 0.0438 62 H27 -0.6984 6.9811 -3.6291 H 1 noname 0.0438 63 H28 0.9572 3.7236 -5.3689 H 1 noname 0.0873 64 H29 1.6518 8.1345 -7.3505 H 1 noname 0.0856 65 H30 1.6068 6.0370 -8.7811 H 1 noname 0.0855 @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 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 21 18 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 1 28 22 27 1 29 23 28 1 30 24 29 1 31 24 28 1 32 25 30 1 33 27 30 1 34 29 31 2 35 29 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 34 35 1 40 3 36 1 41 4 37 1 42 6 38 1 43 6 39 1 44 7 40 1 45 8 41 1 46 9 42 1 47 9 43 1 48 9 44 1 49 10 45 1 50 11 46 1 51 20 47 1 52 20 48 1 53 21 49 1 54 22 50 1 55 22 51 1 56 23 52 1 57 23 53 1 58 25 54 1 59 25 55 1 60 26 56 1 61 26 57 1 62 26 58 1 63 27 59 1 64 27 60 1 65 28 61 1 66 28 62 1 67 32 63 1 68 33 64 1 69 35 65 1 @SUBSTRUCTURE 1 noname 1