@MOLECULE DB04400 30 31 1 SMALL USER_CHARGES @ATOM 1 O1 1.3551 0.8158 1.2985 O.3 1 noname -0.2471 2 C1 1.3569 0.1339 0.1334 C.2 1 noname 0.0659 3 N1 2.4648 0.1560 -0.6775 N.2 1 noname -0.1632 4 C2 0.2103 -0.6118 -0.2609 C.2 1 noname 0.0579 5 C3 2.5397 -0.5045 -1.8723 C.2 1 noname 0.0154 6 N2 -0.9340 -0.7468 0.4296 N.2 1 noname -0.1969 7 C4 0.3537 -1.3276 -1.4830 C.2 1 noname -0.0848 8 N3 3.6026 -0.4123 -2.6239 N.2 1 noname -0.2282 9 N4 1.4740 -1.2619 -2.2569 N.3 1 noname 0.0164 10 C5 -1.9085 -1.5328 0.0722 C.2 1 noname 0.0534 11 N5 -0.6661 -2.1375 -1.8874 N.3 1 noname -0.1306 12 C6 -3.0646 -1.6058 0.9106 C.3 1 noname 0.1190 13 C7 -1.8799 -2.3451 -1.1442 C.3 1 noname 0.0423 14 O2 -2.8875 -2.6352 1.8726 O.3 1 noname -0.3843 15 C8 -3.2611 -0.2677 1.6259 C.3 1 noname 0.0826 16 O3 -4.4092 -0.3401 2.4585 O.3 1 noname -0.3902 17 C9 -2.0298 0.0394 2.4806 C.3 1 noname -0.0360 18 H1 1.3540 0.1963 2.0318 H 1 noname 0.2199 19 H2 4.4231 -0.3410 -2.0393 H 1 noname 0.1904 20 H3 1.5148 -1.7792 -3.1234 H 1 noname 0.1383 21 H4 -0.5167 -2.6017 -2.7719 H 1 noname 0.1296 22 H5 -3.9113 -1.8901 0.2858 H 1 noname 0.0692 23 H6 -1.8626 -3.3868 -0.8239 H 1 noname 0.0496 24 H7 -2.6881 -1.9838 -1.7802 H 1 noname 0.0496 25 H8 -2.9515 -2.2629 2.7551 H 1 noname 0.2111 26 H9 -3.4649 0.5359 0.9182 H 1 noname 0.0628 27 H10 -4.1382 -0.3230 3.3793 H 1 noname 0.2105 28 H11 -2.2945 -0.0266 3.5360 H 1 noname 0.0258 29 H12 -1.2436 -0.6818 2.2574 H 1 noname 0.0258 30 H13 -1.6743 1.0453 2.2574 H 1 noname 0.0258 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 9 1 12 10 12 1 13 10 13 1 14 11 13 1 15 12 14 1 16 12 15 1 17 15 16 1 18 15 17 1 19 1 18 1 20 8 19 1 21 9 20 1 22 11 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 14 25 1 27 15 26 1 28 16 27 1 29 17 28 1 30 17 29 1 31 17 30 1 @SUBSTRUCTURE 1 noname 1