@MOLECULE 111677 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 0.4436 -0.9163 -3.6741 O.3 1 noname -0.3926 2 C1 -0.0709 -1.1699 -2.3703 C.3 1 noname 0.0591 3 C2 -1.6069 -0.8648 -2.3422 C.3 1 noname -0.0048 4 C3 0.4278 -2.5720 -1.8923 C.3 1 noname -0.0134 5 C4 -2.4766 -1.7999 -1.4296 C.3 1 noname 0.0096 6 C5 -1.8161 0.5965 -1.9246 C.3 1 noname -0.0588 7 C6 -0.7114 -3.5740 -1.5621 C.3 1 noname 0.0070 8 N1 -1.7733 -2.9216 -0.8380 N.3 1 noname -0.0897 9 C7 -1.9541 -3.3102 0.4607 C.2 1 noname 0.0563 10 N2 -1.0175 -2.8580 1.3574 N.2 1 noname -0.2405 11 C8 -2.9769 -4.2194 0.8714 C.2 1 noname 0.0227 12 C9 -0.9782 -3.2717 2.6540 C.2 1 noname 0.0409 13 C10 -3.9023 -4.6532 0.0616 C.1 1 noname -0.0112 14 C11 -2.9170 -4.6436 2.2224 C.2 1 noname 0.0318 15 N3 -1.9326 -4.1654 3.0432 N.2 1 noname -0.2612 16 C12 -4.7420 -5.0321 -0.6892 C.1 1 noname -0.0264 17 C13 -3.9036 -5.5887 2.7369 C.3 1 noname 0.0469 18 C14 -5.6399 -5.4418 -1.4997 C.2 1 noname -0.0258 19 C15 -3.3954 -7.0175 2.5339 C.3 1 noname -0.0597 20 C16 -5.3908 -5.4160 -2.9021 C.2 1 noname 0.0130 21 C17 -6.8874 -5.9237 -0.9892 C.2 1 noname -0.0243 22 N4 -6.3909 -5.8693 -3.7334 N.2 1 noname -0.2633 23 C18 -7.9068 -6.3879 -1.8761 C.2 1 noname -0.0315 24 C19 -7.6116 -6.3427 -3.2694 C.2 1 noname 0.0173 25 N5 -8.5297 -6.7651 -4.1494 N.3 1 noname -0.1209 26 H1 0.6184 -1.7500 -4.1168 H 1 noname 0.2104 27 H2 0.3765 -0.4478 -1.6873 H 1 noname 0.0603 28 H3 -1.9633 -1.0371 -3.3578 H 1 noname 0.0339 29 H4 0.9620 -3.0032 -2.7389 H 1 noname 0.0306 30 H5 0.9484 -2.3984 -0.9505 H 1 noname 0.0306 31 H6 -2.7910 -1.2060 -0.5714 H 1 noname 0.0439 32 H7 -3.2231 -2.2680 -2.0713 H 1 noname 0.0439 33 H8 -1.8260 0.6656 -0.8368 H 1 noname 0.0235 34 H9 -1.0044 1.2071 -2.3201 H 1 noname 0.0235 35 H10 -2.7664 0.9549 -2.3201 H 1 noname 0.0235 36 H11 -1.1608 -3.8896 -2.5036 H 1 noname 0.0436 37 H12 -0.3116 -4.3176 -0.8727 H 1 noname 0.0436 38 H13 -0.2201 -2.9054 3.3464 H 1 noname 0.1062 39 H14 -3.9597 -5.4087 3.8105 H 1 noname 0.0329 40 H15 -4.7908 -5.4636 2.1162 H 1 noname 0.0329 41 H16 -3.2290 -7.4853 3.5043 H 1 noname 0.0234 42 H17 -4.1361 -7.5908 1.9764 H 1 noname 0.0234 43 H18 -2.4591 -6.9943 1.9764 H 1 noname 0.0234 44 H19 -4.4548 -5.0569 -3.3300 H 1 noname 0.0853 45 H20 -7.0630 -5.9373 0.0865 H 1 noname 0.0637 46 H21 -8.8633 -6.7585 -1.5077 H 1 noname 0.0656 47 H22 -9.2413 -6.1297 -4.4810 H 1 noname 0.1257 48 H23 -8.5101 -7.7189 -4.4810 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 2 16 13 16 3 17 14 17 1 18 14 15 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 23 24 1 27 24 25 1 28 1 26 1 29 2 27 1 30 3 28 1 31 4 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 6 33 1 36 6 34 1 37 6 35 1 38 7 36 1 39 7 37 1 40 12 38 1 41 17 39 1 42 17 40 1 43 19 41 1 44 19 42 1 45 19 43 1 46 20 44 1 47 21 45 1 48 23 46 1 49 25 47 1 50 25 48 1 @SUBSTRUCTURE 1 noname 1