@MOLECULE 125297 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 6.0002 -1.3743 2.3828 O.3 1 noname -0.2489 2 C1 4.6878 -1.1657 2.1450 C.2 1 noname 0.0300 3 C2 6.3521 -2.6882 1.9753 C.3 1 noname 0.0440 4 N1 3.7638 -1.4712 3.1210 N.2 1 noname -0.2283 5 C3 4.2779 -0.6327 0.8881 C.2 1 noname 0.0021 6 C4 2.4037 -1.3127 2.9760 C.2 1 noname 0.0051 7 C5 2.8849 -0.4649 0.7302 C.2 1 noname -0.0290 8 C6 1.9150 -0.8052 1.7381 C.2 1 noname -0.0111 9 N2 0.5701 -0.6940 1.5316 N.3 1 noname -0.0133 10 C7 0.0911 -0.1259 0.3886 C.2 1 noname 0.0164 11 C8 0.1119 1.3067 0.2349 C.2 1 noname 0.0042 12 C9 -0.1418 -1.0407 -0.6803 C.2 1 noname -0.0173 13 C10 0.4384 2.1908 1.3176 C.2 1 noname 0.0642 14 C11 -0.1102 1.8098 -1.0823 C.2 1 noname 0.0248 15 C12 -0.2971 -0.4533 -1.9575 C.2 1 noname 0.0066 16 N3 0.1488 1.8349 2.6146 N.2 1 noname -0.2501 17 C13 1.0673 3.4493 1.1347 C.2 1 noname 0.0373 18 N4 -0.2656 0.9104 -2.1023 N.2 1 noname -0.2732 19 C14 0.3738 2.6192 3.7126 C.2 1 noname 0.0550 20 N5 1.5252 4.0943 0.0546 N.2 1 noname -0.2203 21 C15 1.2623 4.2544 2.2502 C.2 1 noname 0.1148 22 N6 0.9236 3.8519 3.5077 N.2 1 noname -0.2292 23 C16 0.0380 2.1547 5.0554 C.3 1 noname 0.0663 24 C17 1.9600 5.2929 0.4864 C.2 1 noname -0.0476 25 N7 1.8000 5.4035 1.8226 N.3 1 noname 0.0020 26 H1 6.5184 -3.3093 2.8555 H 1 noname 0.0535 27 H2 5.5443 -3.1122 1.3788 H 1 noname 0.0535 28 H3 7.2636 -2.6517 1.3788 H 1 noname 0.0535 29 H4 4.9833 -0.3706 0.0996 H 1 noname 0.0667 30 H5 1.7445 -1.5768 3.8029 H 1 noname 0.0857 31 H6 2.5409 -0.0516 -0.2179 H 1 noname 0.0641 32 H7 -0.0753 -1.0346 2.2298 H 1 noname 0.1342 33 H8 -0.1976 -2.1189 -0.5307 H 1 noname 0.0655 34 H9 -0.1609 2.8750 -1.3079 H 1 noname 0.0847 35 H10 -0.4440 -1.0639 -2.8484 H 1 noname 0.0839 36 H11 0.0338 1.0649 5.0724 H 1 noname 0.0312 37 H12 0.7782 2.5262 5.7641 H 1 noname 0.0312 38 H13 -0.9486 2.5262 5.3322 H 1 noname 0.0312 39 H14 2.3825 6.0656 -0.1559 H 1 noname 0.1013 40 H15 2.0386 6.1995 2.3968 H 1 noname 0.1552 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 2 16 13 16 2 17 13 17 1 18 14 18 2 19 15 18 1 20 16 19 1 21 17 20 1 22 17 21 2 23 19 22 2 24 19 23 1 25 20 24 2 26 21 25 1 27 21 22 1 28 24 25 1 29 3 26 1 30 3 27 1 31 3 28 1 32 5 29 1 33 6 30 1 34 7 31 1 35 9 32 1 36 12 33 1 37 14 34 1 38 15 35 1 39 23 36 1 40 23 37 1 41 23 38 1 42 24 39 1 43 25 40 1 @SUBSTRUCTURE 1 noname 1