@MOLECULE 50343783 70 73 1 SMALL USER_CHARGES @ATOM 1 O1 7.9064 -6.0704 4.2790 O.2 1 noname -0.2747 2 C1 7.0781 -5.1912 3.9575 C.2 1 noname 0.0382 3 N1 7.3623 -3.8973 4.1591 N.3 1 noname -0.1343 4 N2 5.9061 -5.5425 3.4112 N.3 1 noname -0.0587 5 C2 6.4744 -2.9547 3.8144 C.2 1 noname -0.0036 6 C3 5.8142 -6.7146 2.6327 C.3 1 noname 0.0011 7 C4 6.9667 -1.6731 3.4182 C.2 1 noname -0.0223 8 C5 5.0805 -3.2847 3.8624 C.2 1 noname -0.0223 9 C6 4.3783 -6.8830 2.1320 C.3 1 noname -0.0521 10 C7 6.0197 -0.6659 3.0493 C.2 1 noname -0.0121 11 C8 4.1480 -2.2709 3.4920 C.2 1 noname -0.0121 12 C9 4.6134 -0.9582 3.0826 C.2 1 noname -0.0185 13 C10 3.6794 0.0638 2.6937 C.2 1 noname 0.0741 14 N3 2.3552 -0.2372 2.7075 N.2 1 noname -0.2279 15 N4 4.0091 1.3402 2.3066 N.2 1 noname -0.2405 16 C11 1.3619 0.6342 2.4188 C.2 1 noname 0.0586 17 C12 3.0577 2.2533 1.9321 C.2 1 noname 0.0443 18 N5 0.0863 0.1719 2.6603 N.3 1 noname -0.0871 19 C13 1.7239 1.9384 2.0047 C.2 1 noname 0.0162 20 C14 3.2046 3.6009 1.3939 C.3 1 noname 0.1095 21 C15 -0.7647 -0.3574 1.5938 C.3 1 noname 0.0365 22 C16 -0.3163 0.0642 4.0588 C.3 1 noname 0.0284 23 C17 0.9004 3.0828 1.6288 C.3 1 noname 0.0781 24 O2 1.8514 4.0442 1.1293 O.3 1 noname -0.3639 25 C18 4.0051 3.5456 0.0856 C.3 1 noname -0.0055 26 C19 3.9106 4.5442 2.3764 C.3 1 noname -0.0299 27 C20 -1.4923 -1.6879 2.0136 C.3 1 noname 0.0625 28 C21 0.0816 -0.6112 0.3447 C.3 1 noname -0.0469 29 C22 -0.6123 -1.4229 4.4113 C.3 1 noname 0.0599 30 C23 3.2658 2.6698 -0.9280 C.3 1 noname 0.0007 31 O3 -1.0657 -2.2565 3.2897 O.3 1 noname -0.3783 32 N6 4.0284 2.6171 -2.1742 N.3 1 noname -0.3092 33 C24 3.3220 1.7803 -3.1428 C.3 1 noname -0.0136 34 C25 5.3504 2.0502 -1.9131 C.3 1 noname -0.0136 35 H1 8.2457 -3.6324 4.5708 H 1 noname 0.1384 36 H2 5.1134 -4.9403 3.5816 H 1 noname 0.1323 37 H3 6.4566 -6.5389 1.7699 H 1 noname 0.0430 38 H4 6.0335 -7.5337 3.3176 H 1 noname 0.0430 39 H5 8.0372 -1.4691 3.3979 H 1 noname 0.0639 40 H6 4.7409 -4.2736 4.1704 H 1 noname 0.0639 41 H7 3.7033 -6.9622 2.9841 H 1 noname 0.0243 42 H8 4.1007 -6.0195 1.5275 H 1 noname 0.0243 43 H9 4.3081 -7.7873 1.5275 H 1 noname 0.0243 44 H10 6.3685 0.3206 2.7441 H 1 noname 0.0630 45 H11 3.0825 -2.4988 3.5218 H 1 noname 0.0630 46 H12 -1.4923 0.4344 1.4158 H 1 noname 0.0492 47 H13 0.5524 0.3775 4.6379 H 1 noname 0.0459 48 H14 -1.2520 0.6179 4.1370 H 1 noname 0.0459 49 H15 0.2624 2.7832 0.7974 H 1 noname 0.0620 50 H16 0.4568 3.4940 2.5356 H 1 noname 0.0620 51 H17 4.0148 4.5566 -0.3215 H 1 noname 0.0313 52 H18 4.9440 3.0399 0.3112 H 1 noname 0.0313 53 H19 3.6835 4.2407 3.3983 H 1 noname 0.0264 54 H20 4.9875 4.4978 2.2144 H 1 noname 0.0264 55 H21 3.5624 5.5643 2.2144 H 1 noname 0.0264 56 H22 -2.5418 -1.4401 2.1726 H 1 noname 0.0582 57 H23 -1.2163 -2.4463 1.2810 H 1 noname 0.0582 58 H24 0.1869 -1.6849 0.1892 H 1 noname 0.0247 59 H25 -0.4064 -0.1648 -0.5217 H 1 noname 0.0247 60 H26 1.0672 -0.1648 0.4767 H 1 noname 0.0247 61 H27 0.3366 -1.8673 4.7119 H 1 noname 0.0580 62 H28 -1.4551 -1.4182 5.1024 H 1 noname 0.0580 63 H29 3.2569 1.6519 -0.5383 H 1 noname 0.0431 64 H30 2.3276 3.1686 -1.1710 H 1 noname 0.0431 65 H31 2.7072 1.0521 -2.6137 H 1 noname 0.0394 66 H32 2.6859 2.4066 -3.7684 H 1 noname 0.0394 67 H33 4.0461 1.2584 -3.7684 H 1 noname 0.0394 68 H34 5.5103 1.9817 -0.8370 H 1 noname 0.0394 69 H35 5.4126 1.0552 -2.3537 H 1 noname 0.0394 70 H36 6.1141 2.6911 -2.3537 H 1 noname 0.0394 @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 20 17 1 21 17 19 1 22 21 18 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 20 26 1 28 21 27 1 29 21 28 1 30 22 29 1 31 23 24 1 32 25 30 1 33 27 31 1 34 29 31 1 35 30 32 1 36 32 33 1 37 32 34 1 38 3 35 1 39 4 36 1 40 6 37 1 41 6 38 1 42 7 39 1 43 8 40 1 44 9 41 1 45 9 42 1 46 9 43 1 47 10 44 1 48 11 45 1 49 21 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 25 51 1 55 25 52 1 56 26 53 1 57 26 54 1 58 26 55 1 59 27 56 1 60 27 57 1 61 28 58 1 62 28 59 1 63 28 60 1 64 29 61 1 65 29 62 1 66 30 63 1 67 30 64 1 68 33 65 1 69 33 66 1 70 33 67 1 71 34 68 1 72 34 69 1 73 34 70 1 @SUBSTRUCTURE 1 noname 1