@MOLECULE 50327429 80 85 1 SMALL USER_CHARGES @ATOM 1 O1 7.3799 9.8603 3.3031 O.2 1 noname -0.2544 2 C1 6.2960 9.9758 3.9148 C.2 1 noname 0.1199 3 N1 5.5867 11.1082 3.8133 N.3 1 noname -0.1293 4 N2 5.8433 8.9673 4.6722 N.3 1 noname -0.1234 5 C2 6.0394 12.1167 3.0559 C.2 1 noname -0.0326 6 C3 6.5526 7.8350 4.7738 C.2 1 noname -0.0025 7 C4 5.3036 13.2912 2.9505 C.2 1 noname -0.0238 8 C5 7.2447 11.9882 2.3757 C.2 1 noname -0.0238 9 C6 6.4608 7.0821 5.9823 C.2 1 noname -0.0216 10 C7 7.3657 7.4388 3.6653 C.2 1 noname -0.0216 11 C8 5.7732 14.3374 2.1650 C.2 1 noname -0.0221 12 C9 7.7143 13.0344 1.5901 C.2 1 noname -0.0221 13 C10 7.2287 5.8779 6.0881 C.2 1 noname -0.0110 14 C11 8.1261 6.2372 3.7833 C.2 1 noname -0.0110 15 C12 6.9785 14.2090 1.4847 C.2 1 noname 0.0016 16 C13 8.0680 5.4542 4.9999 C.2 1 noname -0.0178 17 O2 7.4346 15.2250 0.7217 O.3 1 noname -0.2746 18 C14 8.8362 4.2614 5.1493 C.2 1 noname 0.0803 19 C15 6.9444 15.0792 -0.6030 C.3 1 noname 0.0661 20 N3 9.6110 3.8266 4.0971 N.2 1 noname -0.2422 21 N4 8.8120 3.5083 6.2968 N.2 1 noname -0.2420 22 C16 7.4613 16.2307 -1.4677 C.3 1 noname 0.0217 23 C17 10.3743 2.7218 4.2289 C.2 1 noname 0.0971 24 C18 9.5675 2.3797 6.4284 C.2 1 noname 0.0973 25 N5 6.9566 16.0805 -2.8316 N.3 1 noname -0.3070 26 N6 10.3289 2.0604 5.3855 N.2 1 noname -0.2290 27 N7 11.1621 2.1458 3.2784 N.3 1 noname -0.0538 28 N8 9.5502 1.3171 7.3035 N.3 1 noname -0.0496 29 C19 7.4505 17.1809 -3.6579 C.3 1 noname -0.0135 30 C20 7.4198 14.8092 -3.3854 C.3 1 noname -0.0135 31 C21 10.6028 1.7890 1.9946 C.3 1 noname 0.0296 32 C22 12.4804 1.6738 3.6536 C.3 1 noname 0.0296 33 C23 8.3913 0.4756 7.3874 C.3 1 noname 0.0412 34 C24 10.7282 0.5406 7.6575 C.3 1 noname 0.0412 35 C25 11.1502 0.4216 1.4187 C.3 1 noname 0.0600 36 C26 12.5044 0.1167 3.5338 C.3 1 noname 0.0600 37 C27 8.1660 0.0042 8.8801 C.3 1 noname 0.0628 38 C28 8.9429 -0.6726 6.4845 C.3 1 noname -0.0332 39 C29 10.6241 0.1622 9.1804 C.3 1 noname 0.0628 40 C30 10.4907 -0.6582 6.6787 C.3 1 noname -0.0332 41 O3 11.8344 -0.4576 2.3669 O.3 1 noname -0.3786 42 O4 9.3923 -0.5957 9.4188 O.3 1 noname -0.3780 43 H1 4.7108 11.2015 4.3075 H 1 noname 0.1385 44 H2 4.9674 9.0606 5.1664 H 1 noname 0.1385 45 H3 4.3584 13.3920 3.4840 H 1 noname 0.0640 46 H4 7.8217 11.0672 2.4583 H 1 noname 0.0640 47 H5 5.8230 7.4168 6.8003 H 1 noname 0.0639 48 H6 7.4048 8.0368 2.7547 H 1 noname 0.0639 49 H7 5.1962 15.2585 2.0823 H 1 noname 0.0650 50 H8 8.6595 12.9337 1.0567 H 1 noname 0.0650 51 H9 7.1743 5.2822 6.9993 H 1 noname 0.0630 52 H10 8.7489 5.9186 2.9475 H 1 noname 0.0630 53 H11 7.3837 14.1537 -0.9753 H 1 noname 0.0585 54 H12 5.8615 15.1755 -0.5246 H 1 noname 0.0585 55 H13 7.0224 17.1520 -1.0849 H 1 noname 0.0454 56 H14 8.5445 16.1303 -1.5357 H 1 noname 0.0454 57 H15 7.8111 17.9842 -3.0154 H 1 noname 0.0394 58 H16 8.2663 16.8249 -4.2871 H 1 noname 0.0394 59 H17 6.6424 17.5538 -4.2871 H 1 noname 0.0394 60 H18 7.6682 14.1275 -2.5720 H 1 noname 0.0394 61 H19 6.6320 14.3715 -3.9986 H 1 noname 0.0394 62 H20 8.3045 14.9808 -3.9986 H 1 noname 0.0394 63 H21 9.5394 1.6588 2.1952 H 1 noname 0.0459 64 H22 10.9385 2.5838 1.3285 H 1 noname 0.0459 65 H23 13.1631 2.0833 2.9091 H 1 noname 0.0459 66 H24 12.5993 1.9364 4.7049 H 1 noname 0.0459 67 H25 7.4669 0.9597 7.0726 H 1 noname 0.0496 68 H26 11.6867 1.0455 7.5375 H 1 noname 0.0496 69 H27 10.2821 -0.1601 1.1087 H 1 noname 0.0580 70 H28 11.9253 0.6721 0.6945 H 1 noname 0.0580 71 H29 13.5482 -0.1691 3.4038 H 1 noname 0.0580 72 H30 11.9348 -0.2690 4.3793 H 1 noname 0.0580 73 H31 7.9904 0.8917 9.4882 H 1 noname 0.0583 74 H32 7.4333 -0.8027 8.8692 H 1 noname 0.0583 75 H33 8.5701 -1.6149 6.8859 H 1 noname 0.0284 76 H34 8.7392 -0.4030 5.4482 H 1 noname 0.0284 77 H35 11.4380 -0.5249 9.4118 H 1 noname 0.0583 78 H36 10.5123 1.0856 9.7487 H 1 noname 0.0583 79 H37 10.9471 -0.4081 5.7210 H 1 noname 0.0284 80 H38 10.7732 -1.5762 7.1939 H 1 noname 0.0284 @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 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 1 27 23 26 2 28 23 27 1 29 24 28 1 30 24 26 1 31 25 29 1 32 25 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 31 35 1 38 32 36 1 39 33 37 1 40 33 38 1 41 34 39 1 42 34 40 1 43 35 41 1 44 36 41 1 45 37 42 1 46 38 40 1 47 39 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 22 55 1 61 22 56 1 62 29 57 1 63 29 58 1 64 29 59 1 65 30 60 1 66 30 61 1 67 30 62 1 68 31 63 1 69 31 64 1 70 32 65 1 71 32 66 1 72 33 67 1 73 34 68 1 74 35 69 1 75 35 70 1 76 36 71 1 77 36 72 1 78 37 73 1 79 37 74 1 80 38 75 1 81 38 76 1 82 39 77 1 83 39 78 1 84 40 79 1 85 40 80 1 @SUBSTRUCTURE 1 noname 1