@MOLECULE 50315090 82 87 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5349 6.2808 0.6914 O.2 1 noname -0.2544 2 C1 -0.4085 6.3039 1.9348 C.2 1 noname 0.1197 3 N1 -0.0206 7.4787 2.5921 N.3 1 noname -0.1327 4 N2 -0.6522 5.1542 2.7002 N.3 1 noname -0.1235 5 C2 0.5545 8.5421 1.9342 C.2 1 noname -0.0525 6 C3 -0.6533 3.9743 2.0439 C.2 1 noname -0.0027 7 C4 0.4444 9.7586 2.6631 C.2 1 noname -0.0357 8 C5 1.2044 8.4471 0.6293 C.2 1 noname -0.0357 9 C6 0.3701 3.6122 1.0838 C.2 1 noname -0.0217 10 C7 -1.7841 3.1571 2.3380 C.2 1 noname -0.0217 11 C8 0.9925 10.9337 2.0627 C.2 1 noname -0.0584 12 C9 1.7265 9.6539 0.0621 C.2 1 noname -0.0584 13 C10 0.2356 2.4046 0.3708 C.2 1 noname -0.0112 14 C11 -1.9010 1.9469 1.6270 C.2 1 noname -0.0112 15 C12 1.6285 10.9068 0.7667 C.2 1 noname -0.0308 16 C13 -0.8945 1.5791 0.6605 C.2 1 noname -0.0179 17 N3 2.1702 12.0890 0.2198 N.3 1 noname -0.1341 18 C14 -1.0116 0.3264 0.0129 C.2 1 noname 0.0824 19 C15 1.8308 12.6009 -1.1006 C.3 1 noname 0.0159 20 C16 3.1503 12.8578 0.9529 C.3 1 noname 0.0159 21 N4 -2.0220 -0.4881 0.3815 N.2 1 noname -0.2153 22 N5 -0.1738 -0.1308 -0.9572 N.2 1 noname -0.2366 23 C17 1.3959 14.0975 -1.0799 C.3 1 noname 0.0112 24 C18 2.7176 14.3451 1.1446 C.3 1 noname 0.0112 25 C19 -2.2520 -1.6993 -0.1502 C.2 1 noname 0.0994 26 C20 -0.3389 -1.3608 -1.5103 C.2 1 noname 0.0719 27 N6 1.5727 14.7319 0.2562 N.3 1 noname -0.3037 28 N7 -1.3736 -2.1450 -1.0844 N.2 1 noname -0.2231 29 N8 -3.3647 -2.3683 0.2625 N.3 1 noname -0.0525 30 C21 0.5884 -1.7664 -2.5853 C.3 1 noname 0.0868 31 C22 1.5362 16.1865 0.1137 C.3 1 noname -0.0132 32 C23 -3.1990 -3.7166 0.7851 C.3 1 noname 0.0380 33 C24 -4.6192 -1.6181 0.3657 C.3 1 noname 0.0299 34 C25 1.9214 -2.3167 -1.9753 C.3 1 noname -0.0195 35 C26 -0.1199 -2.6170 -3.6928 C.3 1 noname -0.0195 36 C27 -4.0504 -3.9114 2.0824 C.3 1 noname 0.0625 37 C28 -3.5254 -4.7943 -0.2600 C.3 1 noname -0.0468 38 C29 -5.2052 -1.7926 1.8029 C.3 1 noname 0.0600 39 C30 2.4606 -3.5769 -2.7110 C.3 1 noname 0.0474 40 C31 0.0948 -4.1409 -3.4553 C.3 1 noname 0.0474 41 O2 -4.3380 -2.6032 2.6519 O.3 1 noname -0.3783 42 O3 1.4369 -4.5629 -3.0466 O.3 1 noname -0.3812 43 H1 -0.1624 7.5630 3.5886 H 1 noname 0.1385 44 H2 -0.8219 5.1753 3.6956 H 1 noname 0.1385 45 H3 -0.0391 9.7890 3.6395 H 1 noname 0.0639 46 H4 1.2972 7.5022 0.0939 H 1 noname 0.0639 47 H5 1.2376 4.2457 0.8986 H 1 noname 0.0639 48 H6 -2.5304 3.4464 3.0779 H 1 noname 0.0639 49 H7 0.9238 11.8752 2.6077 H 1 noname 0.0639 50 H8 2.2039 9.6184 -0.9172 H 1 noname 0.0639 51 H9 0.9770 2.1201 -0.3758 H 1 noname 0.0630 52 H10 -2.7590 1.3035 1.8222 H 1 noname 0.0630 53 H11 2.7595 12.5415 -1.6681 H 1 noname 0.0448 54 H12 0.9645 12.0163 -1.4103 H 1 noname 0.0448 55 H13 3.1832 12.3953 1.9394 H 1 noname 0.0448 56 H14 4.0368 12.8526 0.3187 H 1 noname 0.0448 57 H15 2.0745 14.6339 -1.7432 H 1 noname 0.0443 58 H16 0.3221 14.1180 -1.2663 H 1 noname 0.0443 59 H17 2.3365 14.4344 2.1619 H 1 noname 0.0443 60 H18 3.5557 14.9620 0.8205 H 1 noname 0.0443 61 H19 0.8655 -0.8546 -3.1144 H 1 noname 0.0386 62 H20 1.5247 16.6481 1.1011 H 1 noname 0.0394 63 H21 2.4181 16.5202 -0.4331 H 1 noname 0.0394 64 H22 0.6387 16.4756 -0.4331 H 1 noname 0.0394 65 H23 -2.1321 -3.7770 0.9999 H 1 noname 0.0493 66 H24 -4.3480 -0.5700 0.2391 H 1 noname 0.0459 67 H25 -5.3055 -2.0921 -0.3361 H 1 noname 0.0459 68 H26 2.6687 -1.5387 -2.1314 H 1 noname 0.0297 69 H27 1.6784 -2.6438 -0.9643 H 1 noname 0.0297 70 H28 -1.1896 -2.4380 -3.5842 H 1 noname 0.0297 71 H29 0.3796 -2.3803 -4.6322 H 1 noname 0.0297 72 H30 -5.0162 -4.3273 1.7954 H 1 noname 0.0582 73 H31 -3.4332 -4.4251 2.8196 H 1 noname 0.0582 74 H32 -3.8052 -5.7182 0.2460 H 1 noname 0.0247 75 H33 -4.3530 -4.4566 -0.8838 H 1 noname 0.0247 76 H34 -2.6495 -4.9726 -0.8838 H 1 noname 0.0247 77 H35 -5.2192 -0.8088 2.2720 H 1 noname 0.0580 78 H36 -6.1275 -2.3665 1.7126 H 1 noname 0.0580 79 H37 2.8432 -3.2421 -3.6752 H 1 noname 0.0566 80 H38 3.1191 -4.0943 -2.0133 H 1 noname 0.0566 81 H39 -0.5349 -4.4125 -2.6080 H 1 noname 0.0566 82 H40 -0.0505 -4.6268 -4.4201 H 1 noname 0.0566 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 32 29 1 36 29 33 1 37 30 34 1 38 30 35 1 39 32 36 1 40 32 37 1 41 33 38 1 42 34 39 1 43 35 40 1 44 36 41 1 45 38 41 1 46 39 42 1 47 40 42 1 48 3 43 1 49 4 44 1 50 7 45 1 51 8 46 1 52 9 47 1 53 10 48 1 54 11 49 1 55 12 50 1 56 13 51 1 57 14 52 1 58 19 53 1 59 19 54 1 60 20 55 1 61 20 56 1 62 23 57 1 63 23 58 1 64 24 59 1 65 24 60 1 66 30 61 1 67 31 62 1 68 31 63 1 69 31 64 1 70 32 65 1 71 33 66 1 72 33 67 1 73 34 68 1 74 34 69 1 75 35 70 1 76 35 71 1 77 36 72 1 78 36 73 1 79 37 74 1 80 37 75 1 81 37 76 1 82 38 77 1 83 38 78 1 84 39 79 1 85 39 80 1 86 40 81 1 87 40 82 1 @SUBSTRUCTURE 1 noname 1