@MOLECULE 127391 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 6.7779 0.0986 1.6284 O.2 1 noname -0.2509 2 C1 5.5535 0.3472 1.6668 C.2 1 noname 0.1315 3 N1 4.9069 1.1617 0.7898 N.3 1 noname -0.0966 4 N2 4.7038 -0.1560 2.5811 N.3 1 noname -0.1028 5 C2 3.6125 1.1715 1.1655 C.2 1 noname 0.0662 6 C3 5.4510 1.8732 -0.3482 C.3 1 noname 0.0261 7 C4 3.5083 0.3677 2.3040 C.2 1 noname 0.0538 8 C5 5.0143 -1.0554 3.6218 C.3 1 noname 0.0008 9 C6 2.4722 1.7895 0.6317 C.2 1 noname 0.0551 10 C7 5.6997 3.3990 -0.0505 C.3 1 noname -0.0232 11 C8 6.5361 1.0958 -1.1775 C.3 1 noname -0.0232 12 C9 2.2882 0.2129 2.9907 C.2 1 noname 0.0381 13 N3 2.4400 2.4754 -0.5373 N.2 1 noname -0.2133 14 C10 1.2513 1.6368 1.3572 C.2 1 noname 0.0304 15 C11 6.9945 3.9703 -0.6937 C.3 1 noname 0.0074 16 C12 7.9512 1.5468 -0.7366 C.3 1 noname 0.0074 17 N4 1.2193 0.8777 2.4858 N.2 1 noname -0.2293 18 C13 1.2788 3.0187 -1.0347 C.2 1 noname 0.0274 19 C14 0.0462 2.2146 0.9225 C.2 1 noname 0.0059 20 N5 8.1659 3.0332 -0.7275 N.3 1 noname -0.0608 21 C15 1.3080 3.6698 -2.3039 C.2 1 noname 0.0192 22 C16 0.0555 2.9194 -0.2882 C.2 1 noname 0.0014 23 C17 9.4118 3.5258 -0.7498 C.2 1 noname 0.0563 24 C18 2.4737 4.3453 -2.7654 C.2 1 noname 0.0454 25 C19 0.1930 3.6982 -3.2067 C.2 1 noname 0.0454 26 O2 10.3907 2.7489 -0.7781 O.2 1 noname -0.2853 27 C20 9.6261 4.9700 -0.7412 C.3 1 noname 0.1247 28 N6 2.4898 4.9774 -3.9777 N.2 1 noname -0.1854 29 N7 0.2432 4.3490 -4.4052 N.2 1 noname -0.1854 30 O3 10.3825 5.3294 0.4056 O.3 1 noname -0.3840 31 C21 10.3873 5.3802 -2.0034 C.3 1 noname -0.0303 32 C22 1.3888 4.9925 -4.7986 C.2 1 noname 0.1257 33 O4 1.4339 5.6362 -5.9844 O.3 1 noname -0.2089 34 C23 1.0231 6.9839 -5.8074 C.3 1 noname 0.0456 35 H1 4.5872 1.8329 -1.0117 H 1 noname 0.0477 36 H2 4.9069 -2.0786 3.2618 H 1 noname 0.0404 37 H3 6.0408 -0.8913 3.9495 H 1 noname 0.0404 38 H4 4.3352 -0.8913 4.4584 H 1 noname 0.0404 39 H5 4.8776 3.9356 -0.5240 H 1 noname 0.0296 40 H6 5.8513 3.4744 1.0263 H 1 noname 0.0296 41 H7 6.4489 0.0432 -0.9083 H 1 noname 0.0296 42 H8 6.4232 1.4036 -2.2171 H 1 noname 0.0296 43 H9 2.1747 -0.4015 3.8839 H 1 noname 0.0857 44 H10 6.7568 4.1561 -1.7411 H 1 noname 0.0436 45 H11 7.3146 4.7923 -0.0534 H 1 noname 0.0436 46 H12 8.0581 1.2399 0.3039 H 1 noname 0.0436 47 H13 8.6406 1.1667 -1.4905 H 1 noname 0.0436 48 H14 -0.8688 2.1187 1.5071 H 1 noname 0.0646 49 H15 -0.8673 3.3798 -0.6411 H 1 noname 0.0646 50 H16 3.3859 4.3797 -2.1697 H 1 noname 0.0848 51 H17 -0.7452 3.1970 -2.9687 H 1 noname 0.0848 52 H18 8.6615 5.4692 -0.6493 H 1 noname 0.0695 53 H19 10.6791 4.5348 0.8552 H 1 noname 0.2111 54 H20 10.7103 4.4876 -2.5391 H 1 noname 0.0262 55 H21 9.7348 5.9727 -2.6448 H 1 noname 0.0262 56 H22 11.2590 5.9727 -1.7255 H 1 noname 0.0262 57 H23 0.9553 7.2061 -4.7424 H 1 noname 0.0536 58 H24 1.7506 7.6495 -6.2719 H 1 noname 0.0536 59 H25 0.0480 7.1305 -6.2719 H 1 noname 0.0536 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 27 23 1 31 24 28 1 32 25 29 2 33 27 30 1 34 27 31 1 35 28 32 2 36 29 32 1 37 32 33 1 38 33 34 1 39 6 35 1 40 8 36 1 41 8 37 1 42 8 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 11 42 1 47 12 43 1 48 15 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 19 48 1 53 22 49 1 54 24 50 1 55 25 51 1 56 27 52 1 57 30 53 1 58 31 54 1 59 31 55 1 60 31 56 1 61 34 57 1 62 34 58 1 63 34 59 1 @SUBSTRUCTURE 1 noname 1