@MOLECULE 125296 40 44 1 SMALL USER_CHARGES @ATOM 1 N1 0.0401 0.1739 -0.0403 N.2 1 noname -0.2501 2 C1 0.3040 -0.8168 -0.9592 C.2 1 noname 0.0642 3 C2 0.2699 1.5051 -0.2356 C.2 1 noname 0.0550 4 C3 -0.0493 -2.1728 -0.6756 C.2 1 noname 0.0041 5 C4 0.9023 -0.4113 -2.1759 C.2 1 noname 0.0372 6 N2 0.7960 1.8776 -1.4386 N.2 1 noname -0.2292 7 C5 -0.0342 2.4893 0.7990 C.3 1 noname 0.0663 8 C6 -0.0793 -2.6932 0.6644 C.2 1 noname 0.0164 9 C7 -0.2993 -3.1026 -1.7248 C.2 1 noname 0.0248 10 N3 1.3198 -1.0913 -3.2516 N.2 1 noname -0.2203 11 C8 1.1005 0.9448 -2.3841 C.2 1 noname 0.1148 12 N4 0.4113 -1.9400 1.6747 N.3 1 noname -0.0125 13 C9 -0.2716 -4.0667 0.9904 C.2 1 noname -0.0174 14 N5 -0.4929 -4.4138 -1.3839 N.2 1 noname -0.2733 15 C10 1.7451 -0.1665 -4.1288 C.2 1 noname -0.0476 16 N6 1.6111 1.0743 -3.6141 N.3 1 noname 0.0020 17 C11 1.7816 -1.8373 1.8462 C.2 1 noname 0.0014 18 C12 -0.4651 -4.9260 -0.1101 C.2 1 noname 0.0066 19 C13 2.3270 -0.9964 2.8453 C.2 1 noname 0.0027 20 C14 2.7154 -2.6035 1.0598 C.2 1 noname -0.0414 21 C15 3.7164 -0.9584 3.0472 C.2 1 noname -0.0595 22 C16 1.7618 -0.1164 3.7791 C.2 1 noname 0.0267 23 C17 4.1133 -2.5735 1.2545 C.2 1 noname -0.0470 24 N7 3.9596 -0.1038 4.0454 N.3 1 noname -0.0277 25 C18 4.6168 -1.7386 2.2688 C.2 1 noname -0.0501 26 N8 2.8189 0.3766 4.4589 N.2 1 noname -0.3167 27 H1 -0.3052 1.9751 1.7211 H 1 noname 0.0312 28 H2 0.8417 3.1138 0.9752 H 1 noname 0.0312 29 H3 -0.8661 3.1138 0.4732 H 1 noname 0.0312 30 H4 -0.3418 -2.8144 -2.7752 H 1 noname 0.0847 31 H5 -0.2331 -1.4634 2.2893 H 1 noname 0.1342 32 H6 -0.2709 -4.4364 2.0158 H 1 noname 0.0655 33 H7 2.1428 -0.3912 -5.1185 H 1 noname 0.1013 34 H8 1.8502 1.9442 -4.0683 H 1 noname 0.1552 35 H9 -0.5948 -5.9997 0.0255 H 1 noname 0.0839 36 H10 2.3397 -3.2482 0.2653 H 1 noname 0.0639 37 H11 0.7136 0.1336 3.9432 H 1 noname 0.0863 38 H12 4.7829 -3.1762 0.6409 H 1 noname 0.0623 39 H13 4.8624 0.1403 4.4269 H 1 noname 0.1754 40 H14 5.6909 -1.6968 2.4493 H 1 noname 0.0643 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 2 8 4 9 1 9 5 10 1 10 5 11 2 11 6 11 1 12 8 12 1 13 8 13 1 14 9 14 2 15 10 15 2 16 11 16 1 17 12 17 1 18 13 18 2 19 14 18 1 20 15 16 1 21 17 19 2 22 17 20 1 23 19 21 1 24 19 22 1 25 20 23 2 26 21 24 1 27 21 25 2 28 22 26 2 29 23 25 1 30 24 26 1 31 7 27 1 32 7 28 1 33 7 29 1 34 9 30 1 35 12 31 1 36 13 32 1 37 15 33 1 38 16 34 1 39 18 35 1 40 20 36 1 41 22 37 1 42 23 38 1 43 24 39 1 44 25 40 1 @SUBSTRUCTURE 1 noname 1