@MOLECULE 50315094 64 69 1 SMALL USER_CHARGES @ATOM 1 O1 9.8703 7.0029 3.2411 O.2 1 noname -0.2543 2 C1 10.2725 6.2728 4.1726 C.2 1 noname 0.1210 3 N1 11.3176 6.7566 4.9705 N.3 1 noname -0.1180 4 N2 9.6465 5.0359 4.3403 N.3 1 noname -0.1233 5 C2 11.8363 7.9824 4.6707 C.2 1 noname 0.0128 6 C3 8.7213 4.6632 3.4190 C.2 1 noname -0.0025 7 C4 12.8660 8.4068 5.5566 C.2 1 noname 0.0221 8 C5 11.4707 8.8734 3.5919 C.2 1 noname -0.0159 9 C6 7.7258 3.8196 3.9915 C.2 1 noname -0.0216 10 C7 8.6992 5.0727 2.0255 C.2 1 noname -0.0216 11 N3 13.4196 9.6259 5.3070 N.2 1 noname -0.2473 12 C8 12.0527 10.1404 3.3409 C.2 1 noname -0.0194 13 C9 6.6811 3.3695 3.1556 C.2 1 noname -0.0110 14 C10 7.6473 4.6308 1.1981 C.2 1 noname -0.0110 15 C11 13.0667 10.4670 4.2806 C.2 1 noname -0.0041 16 C12 6.6440 3.7762 1.7688 C.2 1 noname -0.0178 17 C13 5.6063 3.3106 0.8989 C.2 1 noname 0.0803 18 N4 5.5890 3.6417 -0.4324 N.2 1 noname -0.2421 19 N5 4.5888 2.5140 1.3517 N.2 1 noname -0.2421 20 C14 4.6159 3.2115 -1.2772 C.2 1 noname 0.0972 21 C15 3.5966 2.0838 0.5143 C.2 1 noname 0.0972 22 N6 3.6507 2.4411 -0.7739 N.2 1 noname -0.2290 23 N7 4.4301 3.6177 -2.5733 N.3 1 noname -0.0519 24 N8 2.4257 1.4445 0.8088 N.3 1 noname -0.0515 25 C16 4.3431 5.0362 -2.9434 C.3 1 noname 0.0380 26 C17 4.1238 2.5752 -3.5491 C.3 1 noname 0.0299 27 C18 1.3893 2.1733 1.4589 C.3 1 noname 0.0433 28 C19 1.8723 0.3664 0.0276 C.3 1 noname 0.0328 29 C20 3.2194 5.2938 -4.0076 C.3 1 noname 0.0625 30 C21 4.0943 6.0946 -1.8410 C.3 1 noname -0.0468 31 C22 2.6686 2.8171 -4.0488 C.3 1 noname 0.0600 32 C23 0.5609 1.3660 2.4757 C.3 1 noname 0.0633 33 C24 0.4210 2.3164 0.2968 C.3 1 noname -0.0070 34 C25 0.3916 0.7913 0.2324 C.3 1 noname 0.0725 35 O2 2.2449 4.2112 -4.1613 O.3 1 noname -0.3783 36 O3 -0.0872 0.4510 1.5546 O.3 1 noname -0.3750 37 H1 11.6906 6.2310 5.7481 H 1 noname 0.1385 38 H2 9.8591 4.4222 5.1138 H 1 noname 0.1385 39 H3 13.2202 7.8156 6.4011 H 1 noname 0.0856 40 H4 10.6842 8.5613 2.9048 H 1 noname 0.0640 41 H5 7.7623 3.5263 5.0406 H 1 noname 0.0639 42 H6 9.4727 5.7121 1.6002 H 1 noname 0.0639 43 H7 11.7541 10.7902 2.5182 H 1 noname 0.0639 44 H8 5.9146 2.7177 3.5748 H 1 noname 0.0630 45 H9 7.6109 4.9392 0.1533 H 1 noname 0.0630 46 H10 13.6026 11.4136 4.2102 H 1 noname 0.0839 47 H11 5.3790 5.1187 -3.2723 H 1 noname 0.0493 48 H12 4.8033 2.7348 -4.3863 H 1 noname 0.0459 49 H13 4.1448 1.6326 -3.0021 H 1 noname 0.0459 50 H14 1.8562 3.0286 1.9472 H 1 noname 0.0497 51 H15 2.1692 0.4986 -1.0128 H 1 noname 0.0462 52 H16 2.0751 -0.5758 0.5367 H 1 noname 0.0462 53 H17 2.6283 6.1352 -3.6461 H 1 noname 0.0582 54 H18 3.7106 5.3501 -4.9790 H 1 noname 0.0582 55 H19 3.8813 5.5929 -0.8971 H 1 noname 0.0247 56 H20 4.9814 6.7180 -1.7291 H 1 noname 0.0247 57 H21 3.2451 6.7180 -2.1209 H 1 noname 0.0247 58 H22 2.6259 2.4454 -5.0726 H 1 noname 0.0580 59 H23 2.0062 2.4009 -3.2898 H 1 noname 0.0580 60 H24 1.2258 0.7884 3.1179 H 1 noname 0.0583 61 H25 -0.2049 2.0038 2.9172 H 1 noname 0.0583 62 H26 -0.5367 2.7169 0.6291 H 1 noname 0.0310 63 H27 0.9150 2.7399 -0.5777 H 1 noname 0.0310 64 H28 -0.2533 0.3162 -0.5068 H 1 noname 0.0617 @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 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 25 23 1 28 23 26 1 29 27 24 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 34 28 1 37 29 35 1 38 31 35 1 39 32 36 1 40 33 34 1 41 34 36 1 42 3 37 1 43 4 38 1 44 7 39 1 45 8 40 1 46 9 41 1 47 10 42 1 48 12 43 1 49 13 44 1 50 14 45 1 51 15 46 1 52 25 47 1 53 26 48 1 54 26 49 1 55 27 50 1 56 28 51 1 57 28 52 1 58 29 53 1 59 29 54 1 60 30 55 1 61 30 56 1 62 30 57 1 63 31 58 1 64 31 59 1 65 32 60 1 66 32 61 1 67 33 62 1 68 33 63 1 69 34 64 1 @SUBSTRUCTURE 1 noname 1