@MOLECULE 178341 74 79 1 SMALL USER_CHARGES @ATOM 1 O1 6.3432 0.7827 -4.6683 O.2 1 noname -0.2883 2 C1 6.0713 1.9640 -4.3634 C.2 1 noname 0.0383 3 N1 6.7193 3.1296 -4.9586 N.3 1 noname -0.0608 4 C2 5.0558 2.3444 -3.3579 C.2 1 noname 0.0420 5 C3 6.0544 3.5781 -6.1869 C.3 1 noname 0.0353 6 C4 7.8590 3.7551 -4.4127 C.3 1 noname 0.0034 7 C5 3.9333 3.0663 -3.8865 C.2 1 noname 0.1075 8 C6 5.1100 2.0457 -1.9397 C.2 1 noname 0.0738 9 C7 4.6680 4.2151 -5.9424 C.3 1 noname 0.0843 10 C8 7.4218 4.8505 -3.4381 C.3 1 noname -0.0519 11 O2 3.7276 3.3679 -5.2434 O.3 1 noname -0.2253 12 N2 2.9179 3.3896 -3.0332 N.2 1 noname -0.2069 13 N3 4.0295 2.4480 -1.2255 N.2 1 noname -0.2357 14 C9 6.1440 1.3194 -1.1907 C.2 1 noname -0.0274 15 C10 4.0649 4.6525 -7.2788 C.3 1 noname -0.0342 16 C11 4.9135 5.4151 -5.0256 C.3 1 noname -0.0342 17 C12 2.9238 3.0871 -1.6980 C.2 1 noname 0.1040 18 C13 6.0143 0.9795 0.2268 C.2 1 noname -0.0200 19 C14 7.2893 0.8885 -1.9131 C.2 1 noname -0.0200 20 N4 1.8810 3.3747 -0.8344 N.3 1 noname -0.0527 21 C15 7.0473 0.2456 0.8793 C.2 1 noname -0.0248 22 C16 8.3059 0.1660 -1.2744 C.2 1 noname -0.0248 23 C17 1.1655 4.6333 -1.0148 C.3 1 noname 0.0325 24 C18 1.5680 2.4330 0.2568 C.3 1 noname 0.0325 25 C19 8.2039 -0.1182 0.1294 C.2 1 noname -0.0064 26 C20 0.4410 5.1024 0.3042 C.3 1 noname 0.0713 27 C21 0.7987 3.1270 1.4459 C.3 1 noname 0.0713 28 N5 9.3004 -0.6933 0.7400 N.3 1 noname -0.1241 29 O3 1.1264 4.5379 1.4514 O.3 1 noname -0.3721 30 C22 -0.9632 4.4869 0.4497 C.3 1 noname -0.0229 31 C23 -0.7249 3.1715 1.2230 C.3 1 noname -0.0229 32 C24 10.6416 -0.2488 0.4605 C.2 1 noname 0.1218 33 O4 10.8449 0.8275 -0.1418 O.2 1 noname -0.2542 34 N6 11.7285 -1.0598 0.8838 N.3 1 noname -0.1117 35 C25 12.8772 -1.3222 0.1735 C.2 1 noname 0.0311 36 C26 14.0116 -1.8806 0.7421 C.2 1 noname 0.0439 37 C27 13.1958 -1.0518 -1.1551 C.2 1 noname -0.0558 38 N7 14.9699 -1.8637 -0.1975 N.2 1 noname -0.2894 39 N8 14.4876 -1.3862 -1.2967 N.3 1 noname -0.0200 40 C28 15.2231 -1.2358 -2.4902 C.3 1 noname -0.0377 41 H1 6.6980 4.3635 -6.5832 H 1 noname 0.0465 42 H2 5.8871 2.6681 -6.7632 H 1 noname 0.0465 43 H3 8.3698 2.9783 -3.8438 H 1 noname 0.0433 44 H4 8.3590 4.2308 -5.2564 H 1 noname 0.0433 45 H5 7.5606 4.5027 -2.4144 H 1 noname 0.0243 46 H6 8.0232 5.7445 -3.6027 H 1 noname 0.0243 47 H7 6.3701 5.0848 -3.6027 H 1 noname 0.0243 48 H8 3.8008 3.7715 -7.8639 H 1 noname 0.0260 49 H9 3.1709 5.2487 -7.0962 H 1 noname 0.0260 50 H10 4.7933 5.2487 -7.8284 H 1 noname 0.0260 51 H11 4.8484 5.0967 -3.9851 H 1 noname 0.0260 52 H12 5.9055 5.8233 -5.2192 H 1 noname 0.0260 53 H13 4.1617 6.1801 -5.2192 H 1 noname 0.0260 54 H14 5.1381 1.2763 0.8033 H 1 noname 0.0630 55 H15 7.3896 1.1158 -2.9744 H 1 noname 0.0630 56 H16 6.9549 -0.0315 1.9294 H 1 noname 0.0639 57 H17 9.1619 -0.1694 -1.8599 H 1 noname 0.0639 58 H18 1.9422 5.3637 -1.2415 H 1 noname 0.0462 59 H19 0.3947 4.4108 -1.7526 H 1 noname 0.0462 60 H20 0.8905 1.7039 -0.1877 H 1 noname 0.0462 61 H21 2.5378 2.1139 0.6387 H 1 noname 0.0462 62 H22 0.4373 6.1923 0.3215 H 1 noname 0.0616 63 H23 1.0797 2.6257 2.3721 H 1 noname 0.0616 64 H24 9.1208 -1.4420 1.3937 H 1 noname 0.1385 65 H25 -1.5527 5.1474 1.0856 H 1 noname 0.0294 66 H26 -1.3197 4.2296 -0.5476 H 1 noname 0.0294 67 H27 -0.9896 2.3440 0.5648 H 1 noname 0.0294 68 H28 -1.2017 3.2659 2.1986 H 1 noname 0.0294 69 H29 11.6789 -1.4992 1.7918 H 1 noname 0.1386 70 H30 14.1298 -2.2667 1.7545 H 1 noname 0.0873 71 H31 12.5528 -0.6523 -1.9394 H 1 noname 0.0826 72 H32 15.4701 -2.2188 -2.8911 H 1 noname 0.0453 73 H33 14.6262 -0.6861 -3.2181 H 1 noname 0.0453 74 H34 16.1415 -0.6861 -2.2842 H 1 noname 0.0453 @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 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 30 31 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 1 41 35 37 2 42 36 38 2 43 37 39 1 44 38 39 1 45 39 40 1 46 5 41 1 47 5 42 1 48 6 43 1 49 6 44 1 50 10 45 1 51 10 46 1 52 10 47 1 53 15 48 1 54 15 49 1 55 15 50 1 56 16 51 1 57 16 52 1 58 16 53 1 59 18 54 1 60 19 55 1 61 21 56 1 62 22 57 1 63 23 58 1 64 23 59 1 65 24 60 1 66 24 61 1 67 26 62 1 68 27 63 1 69 28 64 1 70 30 65 1 71 30 66 1 72 31 67 1 73 31 68 1 74 34 69 1 75 36 70 1 76 37 71 1 77 40 72 1 78 40 73 1 79 40 74 1 @SUBSTRUCTURE 1 noname 1