@MOLECULE 174532 71 76 1 SMALL USER_CHARGES @ATOM 1 O1 6.8135 4.7004 -1.1123 O.2 1 noname -0.2955 2 C1 6.0337 5.3026 -0.3430 C.2 1 noname 0.0400 3 N1 5.3521 4.6214 0.5880 N.3 1 noname -0.0763 4 C2 5.8658 6.7483 -0.4588 C.3 1 noname 0.0327 5 C3 5.5143 3.2252 0.6999 C.3 1 noname 0.0278 6 C4 6.7503 7.2754 -1.5905 C.3 1 noname -0.0414 7 C5 5.2497 7.0828 -1.8188 C.3 1 noname -0.0414 8 C6 4.6703 2.7222 1.7798 C.2 1 noname -0.0397 9 C7 3.3322 2.2996 1.5290 C.2 1 noname -0.0251 10 C8 5.1619 2.6389 3.1206 C.2 1 noname -0.0427 11 C9 2.5043 1.8028 2.6038 C.2 1 noname -0.0272 12 C10 4.3830 2.1476 4.2145 C.2 1 noname -0.0505 13 C11 1.1571 1.4370 2.3014 C.2 1 noname 0.0303 14 C12 3.0504 1.7241 3.9436 C.2 1 noname -0.0332 15 N2 0.8246 0.9947 1.0348 N.2 1 noname -0.2030 16 C13 0.1114 1.5761 3.2736 C.2 1 noname -0.0090 17 C14 -0.4389 0.6883 0.6377 C.2 1 noname 0.0515 18 C15 -1.1970 1.2500 2.9247 C.2 1 noname -0.0133 19 N3 -0.7330 0.3258 -0.6496 N.2 1 noname -0.2299 20 C16 -1.4713 0.7990 1.6072 C.2 1 noname -0.0105 21 C17 -2.0114 0.0314 -1.0487 C.2 1 noname 0.0954 22 C18 -2.7619 0.4750 1.1602 C.2 1 noname 0.0567 23 N4 -2.9722 0.1084 -0.1117 N.2 1 noname -0.2366 24 N5 -2.4571 -0.3019 -2.3013 N.3 1 noname -0.0528 25 N6 -3.8620 0.6160 1.8669 N.3 1 noname -0.0852 26 C19 -1.9950 0.4580 -3.4495 C.3 1 noname 0.0380 27 C20 -3.5267 -1.2911 -2.4398 C.3 1 noname 0.0299 28 C21 -4.3441 -0.4587 2.6800 C.3 1 noname 0.0365 29 C22 -4.5956 1.8028 1.5781 C.3 1 noname 0.0284 30 C23 -3.1681 0.8670 -4.3997 C.3 1 noname 0.0625 31 C24 -0.9706 -0.3210 -4.2906 C.3 1 noname -0.0468 32 C25 -4.7555 -0.6648 -3.1645 C.3 1 noname 0.0600 33 C26 -5.9147 -0.5002 2.7176 C.3 1 noname 0.0625 34 C27 -3.8038 -0.3037 4.1030 C.3 1 noname -0.0469 35 C28 -5.9690 1.3513 0.9757 C.3 1 noname 0.0599 36 O2 -4.5036 0.5869 -3.8777 O.3 1 noname -0.3783 37 O3 -6.5997 0.1791 1.6078 O.3 1 noname -0.3783 38 H1 4.7328 5.1460 1.1892 H 1 noname 0.1313 39 H2 5.6744 7.0044 0.5832 H 1 noname 0.0397 40 H3 5.1392 2.8004 -0.2312 H 1 noname 0.0483 41 H4 6.5511 3.0627 0.9944 H 1 noname 0.0483 42 H5 7.0832 8.3082 -1.4873 H 1 noname 0.0274 43 H6 7.3983 6.5387 -2.0653 H 1 noname 0.0274 44 H7 4.9719 6.2273 -2.4344 H 1 noname 0.0274 45 H8 4.6569 7.9967 -1.8564 H 1 noname 0.0274 46 H9 2.9412 2.3566 0.5131 H 1 noname 0.0633 47 H10 6.1824 2.9666 3.3189 H 1 noname 0.0626 48 H11 4.7923 2.0974 5.2234 H 1 noname 0.0622 49 H12 2.4462 1.3385 4.7648 H 1 noname 0.0629 50 H13 0.3123 1.9318 4.2842 H 1 noname 0.0645 51 H14 -1.9894 1.3458 3.6670 H 1 noname 0.0632 52 H15 -1.5314 1.3154 -2.9615 H 1 noname 0.0493 53 H16 -3.1215 -2.0685 -3.0875 H 1 noname 0.0459 54 H17 -3.8315 -1.5339 -1.4218 H 1 noname 0.0459 55 H18 -3.9349 -1.3457 2.1965 H 1 noname 0.0492 56 H19 -4.7740 2.2826 2.5404 H 1 noname 0.0459 57 H20 -4.0269 2.3226 0.8071 H 1 noname 0.0459 58 H21 -3.1380 1.9526 -4.4929 H 1 noname 0.0582 59 H22 -3.0900 0.2413 -5.2887 H 1 noname 0.0582 60 H23 -0.2811 -0.8455 -3.6291 H 1 noname 0.0247 61 H24 -1.4911 -1.0433 -4.9195 H 1 noname 0.0247 62 H25 -0.4136 0.3734 -4.9195 H 1 noname 0.0247 63 H26 -5.0457 -1.3640 -3.9487 H 1 noname 0.0580 64 H27 -5.4694 -0.3896 -2.3882 H 1 noname 0.0580 65 H28 -6.2036 -1.5454 2.6070 H 1 noname 0.0582 66 H29 -6.2222 0.0596 3.6009 H 1 noname 0.0582 67 H30 -3.6386 -1.2892 4.5382 H 1 noname 0.0247 68 H31 -2.8620 0.2443 4.0763 H 1 noname 0.0247 69 H32 -4.5260 0.2443 4.7082 H 1 noname 0.0247 70 H33 -6.6718 2.1634 1.1615 H 1 noname 0.0580 71 H34 -5.7687 1.0267 -0.0454 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 7 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 1 14 11 14 2 15 12 14 1 16 13 15 2 17 13 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 20 1 23 19 21 1 24 20 22 2 25 21 23 2 26 21 24 1 27 22 25 1 28 22 23 1 29 26 24 1 30 24 27 1 31 28 25 1 32 25 29 1 33 26 30 1 34 26 31 1 35 27 32 1 36 28 33 1 37 28 34 1 38 29 35 1 39 30 36 1 40 32 36 1 41 33 37 1 42 35 37 1 43 3 38 1 44 4 39 1 45 5 40 1 46 5 41 1 47 6 42 1 48 6 43 1 49 7 44 1 50 7 45 1 51 9 46 1 52 10 47 1 53 12 48 1 54 14 49 1 55 16 50 1 56 18 51 1 57 26 52 1 58 27 53 1 59 27 54 1 60 28 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 31 60 1 66 31 61 1 67 31 62 1 68 32 63 1 69 32 64 1 70 33 65 1 71 33 66 1 72 34 67 1 73 34 68 1 74 34 69 1 75 35 70 1 76 35 71 1 @SUBSTRUCTURE 1 noname 1