@MOLECULE 111733 52 54 1 SMALL USER_CHARGES @ATOM 1 N1 -0.3898 -2.0487 3.9534 N.2 1 noname -0.2403 2 C1 -0.2913 -3.1819 3.1874 C.2 1 noname 0.0564 3 C2 -1.5873 -1.5014 4.2923 C.2 1 noname 0.0410 4 N2 0.9624 -3.6961 3.0503 N.3 1 noname -0.0883 5 C3 -1.4534 -3.8277 2.6624 C.2 1 noname 0.0229 6 N3 -2.7054 -2.1286 3.8246 N.2 1 noname -0.2610 7 C4 1.7853 -3.4088 1.8915 C.3 1 noname 0.0174 8 C5 1.4846 -4.3907 4.2007 C.3 1 noname 0.0174 9 C6 -1.3971 -4.8911 1.9068 C.1 1 noname -0.0112 10 C7 -2.6892 -3.2451 3.0340 C.2 1 noname 0.0319 11 C8 3.2920 -3.1650 2.2446 C.3 1 noname 0.0118 12 C9 2.6995 -3.5866 4.7505 C.3 1 noname 0.0118 13 C10 -1.3252 -5.8568 1.2134 C.1 1 noname -0.0264 14 C11 -3.9434 -3.8346 2.5747 C.3 1 noname 0.0469 15 N4 3.5962 -2.9921 3.7051 N.3 1 noname -0.2983 16 C12 -1.2444 -6.8911 0.4695 C.2 1 noname -0.0258 17 C13 -4.4207 -4.8741 3.5908 C.3 1 noname -0.0597 18 C14 4.9787 -3.3900 3.9654 C.3 1 noname 0.0041 19 C15 0.0213 -7.2937 -0.0466 C.2 1 noname 0.0130 20 C16 -2.4280 -7.6359 0.1620 C.2 1 noname -0.0243 21 C17 5.9250 -2.5156 3.1403 C.3 1 noname -0.0498 22 C18 5.1693 -4.8570 3.5749 C.3 1 noname -0.0498 23 N5 0.0540 -8.4167 -0.8439 N.2 1 noname -0.2633 24 C19 -2.3631 -8.7971 -0.6682 C.2 1 noname -0.0315 25 C20 -1.0757 -9.1602 -1.1604 C.2 1 noname 0.0173 26 N6 -0.9529 -10.2402 -1.9440 N.3 1 noname -0.1209 27 H1 -1.6481 -0.6042 4.9084 H 1 noname 0.1062 28 H2 1.7346 -4.3164 1.2900 H 1 noname 0.0448 29 H3 1.3870 -2.4727 1.5002 H 1 noname 0.0448 30 H4 0.6906 -4.3635 4.9470 H 1 noname 0.0448 31 H5 1.8489 -5.3477 3.8270 H 1 noname 0.0448 32 H6 3.8238 -4.0726 1.9587 H 1 noname 0.0444 33 H7 3.5613 -2.2103 1.7928 H 1 noname 0.0444 34 H8 2.2840 -2.7298 5.2811 H 1 noname 0.0444 35 H9 3.3264 -4.3039 5.2801 H 1 noname 0.0444 36 H10 -4.6711 -3.0231 2.5674 H 1 noname 0.0329 37 H11 -3.7061 -4.3621 1.6508 H 1 noname 0.0329 38 H12 -4.2492 -4.5007 4.6004 H 1 noname 0.0234 39 H13 -5.4852 -5.0598 3.4480 H 1 noname 0.0234 40 H14 -3.8676 -5.8025 3.4480 H 1 noname 0.0234 41 H15 5.1561 -3.2494 5.0316 H 1 noname 0.0461 42 H16 0.9447 -6.7542 0.1640 H 1 noname 0.0853 43 H17 -3.3890 -7.3152 0.5644 H 1 noname 0.0637 44 H18 6.5568 -1.9318 3.8098 H 1 noname 0.0246 45 H19 6.5503 -3.1496 2.5117 H 1 noname 0.0246 46 H20 5.3423 -1.8423 2.5117 H 1 noname 0.0246 47 H21 5.2484 -5.4655 4.4759 H 1 noname 0.0246 48 H22 4.3151 -5.1901 2.9854 H 1 noname 0.0246 49 H23 6.0803 -4.9607 2.9854 H 1 noname 0.0246 50 H24 -3.2522 -9.3777 -0.9140 H 1 noname 0.0656 51 H25 -1.7756 -10.7461 -2.2393 H 1 noname 0.1257 52 H26 -0.0375 -10.5484 -2.2393 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 3 14 10 14 1 15 11 15 1 16 12 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 2 26 23 25 2 27 24 25 1 28 25 26 1 29 3 27 1 30 7 28 1 31 7 29 1 32 8 30 1 33 8 31 1 34 11 32 1 35 11 33 1 36 12 34 1 37 12 35 1 38 14 36 1 39 14 37 1 40 17 38 1 41 17 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 20 43 1 46 21 44 1 47 21 45 1 48 21 46 1 49 22 47 1 50 22 48 1 51 22 49 1 52 24 50 1 53 26 51 1 54 26 52 1 @SUBSTRUCTURE 1 noname 1