@MOLECULE 172255 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 4.8429 7.0396 6.8641 O.2 1 noname -0.2841 2 C1 5.4002 7.5533 5.8701 C.2 1 noname 0.0432 3 N1 5.2677 9.0025 5.5878 N.3 1 noname -0.0569 4 C2 6.2048 6.7363 4.9497 C.2 1 noname 0.0451 5 C3 4.1154 9.6898 6.2064 C.3 1 noname 0.0190 6 C4 6.2784 9.8473 4.8945 C.3 1 noname 0.0190 7 N2 6.3375 7.0660 3.6193 N.2 1 noname -0.2121 8 C5 6.8863 5.6414 5.5325 C.2 1 noname 0.0166 9 C6 3.3220 10.3097 5.0259 C.3 1 noname 0.0113 10 C7 5.5326 10.4893 3.6877 C.3 1 noname 0.0113 11 C8 7.2034 6.4092 2.7835 C.2 1 noname 0.0231 12 C9 7.7809 4.9724 4.6648 C.2 1 noname -0.0140 13 N3 4.2022 11.0675 4.0742 N.3 1 noname -0.3037 14 C10 8.0152 5.3187 3.2979 C.2 1 noname 0.0054 15 C11 3.4452 11.3973 2.8677 C.3 1 noname -0.0132 16 C12 9.0316 4.5919 2.5139 C.2 1 noname -0.0046 17 C13 9.6316 3.3058 2.8687 C.2 1 noname 0.0151 18 C14 9.4582 5.2319 1.2999 C.2 1 noname -0.0191 19 C15 9.4223 2.5548 3.9429 C.1 1 noname -0.0193 20 C16 10.5713 2.7133 1.9945 C.2 1 noname 0.0208 21 C17 10.4056 4.6029 0.4611 C.2 1 noname -0.0090 22 C18 9.2682 1.8429 4.9059 C.1 1 noname -0.0287 23 N4 10.9011 3.3834 0.8490 N.2 1 noname -0.2580 24 C19 11.1736 1.4205 2.3063 C.3 1 noname 0.0382 25 C20 9.0848 1.0695 5.9745 C.2 1 noname -0.0258 26 C21 8.4149 1.5899 7.1256 C.2 1 noname 0.0129 27 C22 9.5418 -0.2901 6.0020 C.2 1 noname -0.0244 28 N5 8.2471 0.7433 8.2059 N.2 1 noname -0.2633 29 C23 9.3577 -1.1459 7.1280 C.2 1 noname -0.0315 30 C24 8.6844 -0.5653 8.2394 C.2 1 noname 0.0172 31 N6 8.4712 -1.3024 9.3379 N.3 1 noname -0.1209 32 H1 3.4984 8.9190 6.6684 H 1 noname 0.0449 33 H2 4.5193 10.5006 6.8127 H 1 noname 0.0449 34 H3 6.5554 10.6418 5.5873 H 1 noname 0.0449 35 H4 7.0412 9.1728 4.5055 H 1 noname 0.0449 36 H5 6.7341 5.3374 6.5681 H 1 noname 0.0647 37 H6 2.9175 9.4780 4.4490 H 1 noname 0.0443 38 H7 2.6501 11.0527 5.4555 H 1 noname 0.0443 39 H8 6.1339 11.3379 3.3614 H 1 noname 0.0443 40 H9 5.3067 9.6817 2.9915 H 1 noname 0.0443 41 H10 7.2449 6.7423 1.7465 H 1 noname 0.0846 42 H11 8.3303 4.1275 5.0801 H 1 noname 0.0630 43 H12 3.1339 10.4781 2.3714 H 1 noname 0.0394 44 H13 2.5649 11.9799 3.1390 H 1 noname 0.0394 45 H14 4.0726 11.9799 2.1930 H 1 noname 0.0394 46 H15 9.0591 6.2046 1.0123 H 1 noname 0.0645 47 H16 10.7490 5.0516 -0.4710 H 1 noname 0.0839 48 H17 11.2308 1.2977 3.3878 H 1 noname 0.0296 49 H18 10.5631 0.6234 1.8819 H 1 noname 0.0296 50 H19 12.1766 1.3751 1.8819 H 1 noname 0.0296 51 H20 8.0394 2.6118 7.1787 H 1 noname 0.0853 52 H21 10.0525 -0.6916 5.1267 H 1 noname 0.0637 53 H22 9.7091 -2.1777 7.1385 H 1 noname 0.0656 54 H23 9.2495 -1.5802 9.9186 H 1 noname 0.1257 55 H24 7.5321 -1.5802 9.5852 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 13 1 14 11 14 2 15 12 14 1 16 13 15 1 17 14 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 19 22 3 24 20 23 2 25 20 24 1 26 21 23 1 27 22 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 8 36 1 40 9 37 1 41 9 38 1 42 10 39 1 43 10 40 1 44 11 41 1 45 12 42 1 46 15 43 1 47 15 44 1 48 15 45 1 49 18 46 1 50 21 47 1 51 24 48 1 52 24 49 1 53 24 50 1 54 26 51 1 55 27 52 1 56 29 53 1 57 31 54 1 58 31 55 1 @SUBSTRUCTURE 1 noname 1