@MOLECULE 91810592 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 -12.6177 -5.6527 -0.1927 O.3 1 noname -0.3929 2 O2 -3.2772 -2.8005 -4.4467 O.3 1 noname -0.2755 3 O3 2.1167 -1.4549 -9.7548 O.2 1 noname -0.2760 4 N1 -9.5050 -6.5295 -3.7319 N.3 1 noname 0.0542 5 N2 -10.3611 -6.9282 -4.6304 N.2 1 noname -0.1840 6 N3 -8.7292 -6.1922 -5.7199 N.2 1 noname -0.1302 7 N4 -9.8829 -6.7417 -5.8116 N.2 1 noname -0.0897 8 N5 1.0694 -2.2246 -7.7975 N.3 1 noname -0.1408 9 C1 -9.6238 -6.7570 -2.3128 C.3 1 noname 0.0025 10 C2 -10.6761 -5.8137 -1.6347 C.3 1 noname -0.0062 11 C3 -9.7690 -8.3075 -2.1300 C.3 1 noname -0.0322 12 C4 -11.4936 -6.4661 -0.4945 C.3 1 noname 0.0560 13 C5 -11.2247 -8.7726 -1.8897 C.3 1 noname -0.0490 14 C6 -11.9732 -7.9164 -0.8225 C.3 1 noname -0.0269 15 C7 -8.4737 -6.0155 -4.4137 C.2 1 noname 0.0457 16 C8 -7.2924 -5.4016 -3.8029 C.3 1 noname 0.0711 17 C9 -6.1646 -5.0286 -4.7461 C.3 1 noname -0.0441 18 C10 -5.3293 -3.9866 -4.0236 C.3 1 noname -0.0286 19 C11 -4.1696 -3.7881 -4.9730 C.3 1 noname 0.0534 20 C12 -1.1692 -1.5164 -7.1707 C.2 1 noname -0.0192 21 C13 -1.2635 -0.5543 -8.2917 C.3 1 noname -0.0179 22 C14 0.0033 -2.3247 -6.9561 C.2 1 noname -0.0288 23 C15 0.0293 -0.3262 -9.1224 C.3 1 noname 0.0256 24 C16 -2.2081 -2.6326 -5.2802 C.2 1 noname 0.0009 25 C17 -2.2875 -1.6575 -6.3210 C.2 1 noname -0.0178 26 C18 1.1685 -1.3680 -8.9449 C.2 1 noname 0.1289 27 C19 0.1024 -3.2661 -5.8999 C.2 1 noname -0.0247 28 C20 -1.0258 -3.4047 -5.0573 C.2 1 noname -0.0222 29 H1 -8.6860 -6.5120 -1.8012 H 1 noname 0.0528 30 H2 -11.3561 -5.4239 -2.3922 H 1 noname 0.0312 31 H3 -10.1716 -4.9257 -1.2539 H 1 noname 0.0312 32 H4 -9.3650 -8.8159 -3.0054 H 1 noname 0.0286 33 H5 -9.2139 -8.5620 -1.2272 H 1 noname 0.0286 34 H6 -10.8188 -6.5511 0.3573 H 1 noname 0.0600 35 H7 -11.7753 -8.7437 -2.8299 H 1 noname 0.0268 36 H8 -11.2363 -9.8229 -1.5986 H 1 noname 0.0268 37 H9 -13.0393 -7.9040 -1.0493 H 1 noname 0.0293 38 H10 -11.8782 -8.4444 0.1263 H 1 noname 0.0293 39 H11 -7.5936 -4.5237 -3.2315 H 1 noname 0.0347 40 H12 -6.9235 -6.0558 -3.0129 H 1 noname 0.0347 41 H13 -12.3124 -4.7656 0.0905 H 1 noname 0.2104 42 H14 -6.5801 -4.5944 -5.6554 H 1 noname 0.0272 43 H15 -5.5749 -5.8941 -5.0480 H 1 noname 0.0272 44 H16 -5.8958 -3.0589 -3.9429 H 1 noname 0.0290 45 H17 -4.9555 -4.3200 -3.0555 H 1 noname 0.0290 46 H18 -4.5454 -3.4588 -5.9417 H 1 noname 0.0571 47 H19 -3.6077 -4.7128 -5.1048 H 1 noname 0.0571 48 H20 -2.0752 -0.8496 -8.9565 H 1 noname 0.0321 49 H21 -1.6368 0.3955 -7.9087 H 1 noname 0.0321 50 H22 -0.2272 -0.2447 -10.1786 H 1 noname 0.0364 51 H23 0.4722 0.6348 -8.8609 H 1 noname 0.0364 52 H24 -3.1218 -1.0841 -6.4457 H 1 noname 0.0653 53 H25 1.8358 -2.7865 -7.6026 H 1 noname 0.1371 54 H26 0.9479 -3.8177 -5.7545 H 1 noname 0.0640 55 H27 -0.9951 -4.0646 -4.2801 H 1 noname 0.0650 @BOND 1 12 1 1 2 1 41 1 3 2 19 1 4 2 24 1 5 3 26 2 6 4 5 1 7 9 4 1 8 4 15 1 9 5 7 2 10 6 7 1 11 6 15 2 12 8 22 1 13 8 26 1 14 8 53 1 15 9 10 1 16 9 11 1 17 9 29 1 18 10 12 1 19 10 30 1 20 10 31 1 21 11 13 1 22 11 32 1 23 11 33 1 24 12 14 1 25 12 34 1 26 13 14 1 27 13 35 1 28 13 36 1 29 14 37 1 30 14 38 1 31 15 16 1 32 16 17 1 33 16 39 1 34 16 40 1 35 17 18 1 36 17 42 1 37 17 43 1 38 18 19 1 39 18 44 1 40 18 45 1 41 19 46 1 42 19 47 1 43 20 21 1 44 20 22 2 45 20 25 1 46 21 23 1 47 21 48 1 48 21 49 1 49 22 27 1 50 23 26 1 51 23 50 1 52 23 51 1 53 24 25 2 54 24 28 1 55 25 52 1 56 27 28 2 57 27 54 1 58 28 55 1 @SUBSTRUCTURE 1 noname 1