@MOLECULE 50093070 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9198 1.4062 0.9575 O.2 1 noname -0.2677 2 C1 -2.4972 2.4814 1.2275 C.2 1 noname 0.1484 3 N1 -2.3717 3.1213 2.5168 N.3 1 noname -0.0938 4 C2 -3.3952 3.2173 0.2027 C.3 1 noname 0.0760 5 C3 -2.8458 4.3988 2.8081 C.2 1 noname 0.0579 6 C4 -1.8251 2.3231 3.5247 C.3 1 noname 0.0153 7 N2 -3.8162 4.5281 0.6228 N.3 1 noname -0.0862 8 N3 -2.7089 5.0306 4.0105 N.2 1 noname -0.2077 9 C5 -3.5683 5.1111 1.8285 C.2 1 noname 0.0754 10 C6 -2.8493 1.4734 4.2912 C.3 1 noname -0.0274 11 C7 -3.1672 6.2864 4.3257 C.2 1 noname 0.0188 12 N4 -4.0256 6.3665 2.0981 N.2 1 noname -0.2381 13 C8 -4.1768 2.2226 4.7274 C.3 1 noname -0.0467 14 C9 -1.9870 0.8097 5.4112 C.3 1 noname -0.0467 15 C10 -2.9151 6.8365 5.6363 C.2 1 noname 0.0076 16 C11 -3.8493 6.9868 3.2994 C.2 1 noname 0.0315 17 C12 -4.7108 1.8565 6.1497 C.3 1 noname -0.0264 18 C13 -2.1414 1.4883 6.8025 C.3 1 noname -0.0264 19 C14 -1.7701 6.3691 6.3444 C.2 1 noname 0.0328 20 C15 -3.7520 7.8272 6.2551 C.2 1 noname -0.0078 21 C16 -3.6058 1.7690 7.2405 C.3 1 noname 0.0573 22 N5 -1.5335 6.8715 7.5855 N.2 1 noname -0.2209 23 C17 -0.8756 5.3781 5.7533 C.3 1 noname 0.0385 24 C18 -3.5017 8.3385 7.5547 C.2 1 noname 0.0058 25 O2 -3.6430 2.9373 8.0467 O.3 1 noname -0.3813 26 C19 -2.3533 7.7968 8.1911 C.2 1 noname 0.0412 27 C20 -4.9150 3.0427 8.6690 C.3 1 noname 0.0359 28 C21 -2.0097 8.0675 9.5172 C.2 1 noname 0.1001 29 N6 -0.7587 8.2576 9.9495 N.2 1 noname -0.2603 30 N7 -2.8455 8.0081 10.5616 N.2 1 noname -0.1799 31 N8 -0.8023 8.3021 11.2444 N.3 1 noname 0.0008 32 C22 -2.0661 8.1461 11.6483 C.2 1 noname -0.0083 33 H1 -2.7881 3.4000 -0.6839 H 1 noname 0.0529 34 H2 -4.3219 2.6493 0.1211 H 1 noname 0.0529 35 H3 -1.1685 1.6389 2.9873 H 1 noname 0.0443 36 H4 -1.4050 3.0426 4.2274 H 1 noname 0.0443 37 H5 -4.3513 5.1102 -0.0056 H 1 noname 0.1303 38 H6 -3.3023 0.7157 3.6518 H 1 noname 0.0316 39 H7 -3.9172 3.2799 4.7818 H 1 noname 0.0271 40 H8 -4.9490 1.8860 4.0357 H 1 noname 0.0271 41 H9 -2.3762 -0.2015 5.5292 H 1 noname 0.0271 42 H10 -0.9480 0.9632 5.1197 H 1 noname 0.0271 43 H11 -4.2362 7.9970 3.4333 H 1 noname 0.0863 44 H12 -5.3547 2.6837 6.4484 H 1 noname 0.0293 45 H13 -5.1207 0.8501 6.0642 H 1 noname 0.0293 46 H14 -1.7537 0.7689 7.5237 H 1 noname 0.0293 47 H15 -1.6733 2.4677 6.7041 H 1 noname 0.0293 48 H16 -4.6174 8.2088 5.7133 H 1 noname 0.0631 49 H17 -3.8854 0.9225 7.8677 H 1 noname 0.0602 50 H18 -0.3743 4.8226 6.5459 H 1 noname 0.0296 51 H19 -1.4531 4.6896 5.1364 H 1 noname 0.0296 52 H20 -0.1317 5.8822 5.1364 H 1 noname 0.0296 53 H21 -4.1395 9.0865 8.0258 H 1 noname 0.0646 54 H22 -4.7917 3.0325 9.7519 H 1 noname 0.0529 55 H23 -5.3914 3.9752 8.3663 H 1 noname 0.0529 56 H24 -5.5384 2.2013 8.3663 H 1 noname 0.0529 57 H25 0.0062 8.4350 11.8349 H 1 noname 0.1766 58 H26 -2.4029 8.1337 12.6849 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 10 6 1 10 7 9 1 11 8 11 1 12 9 12 2 13 10 13 1 14 10 14 1 15 11 15 1 16 11 16 2 17 12 16 1 18 13 17 1 19 14 18 1 20 15 19 2 21 15 20 1 22 21 17 1 23 18 21 1 24 19 22 1 25 19 23 1 26 20 24 2 27 21 25 1 28 22 26 2 29 24 26 1 30 25 27 1 31 26 28 1 32 28 29 2 33 28 30 1 34 29 31 1 35 30 32 2 36 31 32 1 37 4 33 1 38 4 34 1 39 6 35 1 40 6 36 1 41 7 37 1 42 10 38 1 43 13 39 1 44 13 40 1 45 14 41 1 46 14 42 1 47 16 43 1 48 17 44 1 49 17 45 1 50 18 46 1 51 18 47 1 52 20 48 1 53 21 49 1 54 23 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 27 54 1 59 27 55 1 60 27 56 1 61 31 57 1 62 32 58 1 @SUBSTRUCTURE 1 noname 1