@MOLECULE 50314348 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 2.1003 -1.4850 -0.0954 O.2 1 noname -0.2789 2 C1 1.4824 -0.4104 -0.2565 C.2 1 noname 0.1111 3 C2 0.3089 0.1234 0.4138 C.2 1 noname 0.0421 4 C3 1.7143 0.6940 -1.1725 C.2 1 noname 0.0604 5 C4 -0.4070 -0.3967 1.5289 C.2 1 noname 0.0474 6 C5 -0.0810 1.3149 -0.2312 C.2 1 noname 0.0508 7 O2 0.7491 1.6359 -1.2356 O.3 1 noname -0.1827 8 C6 2.8458 0.8022 -1.8696 C.2 1 noname 0.0302 9 O3 -0.0195 -1.5260 2.1589 O.3 1 noname -0.2765 10 C7 -1.5580 0.3410 1.9457 C.2 1 noname -0.0267 11 C8 -1.2309 2.0549 0.1659 C.2 1 noname -0.0239 12 C9 3.2973 1.8570 -2.6434 C.2 1 noname -0.0168 13 C10 -1.9657 1.5379 1.2734 C.2 1 noname -0.0231 14 C11 4.4337 1.8971 -3.4688 C.2 1 noname -0.0337 15 C12 2.7700 3.1556 -2.6577 C.2 1 noname -0.0980 16 C13 5.4088 0.9559 -3.9563 C.2 1 noname -0.0062 17 C14 4.5556 3.2460 -3.8444 C.2 1 noname 0.0770 18 N1 3.5355 3.9826 -3.3718 N.3 1 noname -0.0242 19 N2 5.3480 -0.4127 -3.7072 N.3 1 noname -0.1278 20 C15 6.4840 1.4625 -4.7692 C.2 1 noname -0.0626 21 N3 5.6007 3.6758 -4.6077 N.2 1 noname -0.2869 22 C16 3.3173 5.3587 -3.5883 C.3 1 noname -0.0597 23 C17 4.1561 -1.1690 -4.0687 C.3 1 noname 0.0046 24 C18 6.5011 -1.1413 -3.2129 C.3 1 noname 0.0046 25 C19 6.5689 2.8297 -5.0748 C.2 1 noname -0.0081 26 C20 4.3709 -2.6695 -4.5134 C.3 1 noname -0.0247 27 C21 6.9883 -2.1538 -4.2978 C.3 1 noname -0.0247 28 C22 5.8507 -2.9965 -4.9544 C.3 1 noname 0.0064 29 N4 6.1174 -4.4192 -4.7487 N.3 1 noname -0.3276 30 H1 3.4805 -0.0810 -1.7980 H 1 noname 0.0658 31 H2 -0.0648 -1.3942 3.1087 H 1 noname 0.2182 32 H3 -2.1383 -0.0176 2.7958 H 1 noname 0.0650 33 H4 -1.5321 2.9669 -0.3496 H 1 noname 0.0650 34 H5 -2.8558 2.0678 1.6126 H 1 noname 0.0624 35 H6 1.8572 3.4885 -2.1636 H 1 noname 0.0798 36 H7 7.2513 0.7955 -5.1624 H 1 noname 0.0655 37 H8 3.2364 5.8691 -2.6286 H 1 noname 0.0436 38 H9 4.1525 5.7748 -4.1518 H 1 noname 0.0436 39 H10 2.3945 5.4960 -4.1518 H 1 noname 0.0436 40 H11 3.5802 -1.1939 -3.1436 H 1 noname 0.0435 41 H12 3.7697 -0.6353 -4.9370 H 1 noname 0.0435 42 H13 7.2812 -0.3922 -3.0770 H 1 noname 0.0435 43 H14 6.1389 -1.7122 -2.3580 H 1 noname 0.0435 44 H15 7.3852 3.2335 -5.6738 H 1 noname 0.0840 45 H16 4.1849 -3.2731 -3.6251 H 1 noname 0.0295 46 H17 3.7578 -2.8071 -5.4040 H 1 noname 0.0295 47 H18 7.4065 -1.5472 -5.1010 H 1 noname 0.0295 48 H19 7.6187 -2.8701 -3.7709 H 1 noname 0.0295 49 H20 5.9127 -2.7892 -6.0227 H 1 noname 0.0463 50 H21 5.3498 -5.0718 -4.6777 H 1 noname 0.1186 51 H22 7.0692 -4.7495 -4.6777 H 1 noname 0.1186 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 2 23 17 18 1 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 2 28 21 25 1 29 23 26 1 30 24 27 1 31 26 28 1 32 27 28 1 33 28 29 1 34 8 30 1 35 9 31 1 36 10 32 1 37 11 33 1 38 13 34 1 39 15 35 1 40 20 36 1 41 22 37 1 42 22 38 1 43 22 39 1 44 23 40 1 45 23 41 1 46 24 42 1 47 24 43 1 48 25 44 1 49 26 45 1 50 26 46 1 51 27 47 1 52 27 48 1 53 28 49 1 54 29 50 1 55 29 51 1 @SUBSTRUCTURE 1 noname 1