@MOLECULE DB02616 40 43 1 SMALL USER_CHARGES @ATOM 1 S1 4.7636 5.0771 1.2613 S.3 1 noname -0.1943 2 C1 6.1437 5.5663 0.3134 C.2 1 noname 0.0404 3 C2 4.2732 3.7679 0.2165 C.2 1 noname 0.0314 4 C3 6.8033 6.8130 0.3414 C.2 1 noname 0.0662 5 C4 6.2569 4.6288 -0.7242 C.2 1 noname -0.0017 6 C5 5.2492 3.6503 -0.7788 C.2 1 noname -0.0115 7 C6 3.0186 3.0385 0.4163 C.3 1 noname 0.0372 8 N1 7.9215 7.0667 -0.4287 N.2 1 noname -0.1696 9 C7 6.1868 7.9016 0.9974 C.2 1 noname 0.0658 10 N2 2.7600 1.8995 -0.3857 N.3 1 noname -0.0921 11 C8 8.2922 8.3506 -0.7171 C.2 1 noname 0.1281 12 S2 7.0391 9.2217 0.1858 S.3 1 noname -0.1458 13 C9 1.4804 1.5276 -0.5505 C.2 1 noname -0.0143 14 N3 9.2781 8.8022 -1.4431 N.2 1 noname -0.1800 15 N4 1.0165 0.3381 -0.1203 N.2 1 noname -0.2511 16 N5 0.5107 2.3143 -1.0700 N.3 1 noname -0.0432 17 C10 9.4442 10.0587 -1.5818 C.2 1 noname -0.1167 18 C11 -0.3018 0.3796 -0.3336 C.2 1 noname -0.0008 19 C12 -0.6186 1.6139 -0.9431 C.2 1 noname -0.0933 20 N6 10.4339 10.5120 -2.3106 N.3 1 noname -0.1291 21 N7 8.6253 10.8964 -0.9955 N.3 1 noname -0.1291 22 C13 -1.2950 -0.5890 -0.0231 C.2 1 noname -0.0111 23 C14 -1.9487 1.9643 -1.3048 C.2 1 noname -0.0421 24 C15 -2.6368 -0.2498 -0.3746 C.2 1 noname -0.0439 25 C16 -2.9559 0.9972 -1.0050 C.2 1 noname -0.0482 26 H1 7.0761 4.6587 -1.4426 H 1 noname 0.0638 27 H2 5.2264 2.8633 -1.5327 H 1 noname 0.0634 28 H3 3.0706 2.6420 1.4303 H 1 noname 0.0491 29 H4 2.2284 3.7385 0.1448 H 1 noname 0.0491 30 H5 5.4205 7.7808 1.7631 H 1 noname 0.0764 31 H6 3.4825 1.3567 -0.8367 H 1 noname 0.1313 32 H7 0.6096 3.2361 -1.4706 H 1 noname 0.1553 33 H8 11.1797 9.8915 -2.5916 H 1 noname 0.1267 34 H9 10.4512 11.4820 -2.5916 H 1 noname 0.1267 35 H10 8.9351 11.8307 -0.7695 H 1 noname 0.1267 36 H11 7.6842 10.6078 -0.7695 H 1 noname 0.1267 37 H12 -1.0428 -1.5351 0.4557 H 1 noname 0.0645 38 H13 -2.1820 2.9159 -1.7825 H 1 noname 0.0643 39 H14 -3.4356 -0.9587 -0.1569 H 1 noname 0.0623 40 H15 -3.9920 1.2157 -1.2632 H 1 noname 0.0623 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 2 9 5 6 1 10 7 10 1 11 8 11 2 12 9 12 1 13 10 13 1 14 11 14 1 15 11 12 1 16 13 15 2 17 13 16 1 18 14 17 2 19 15 18 1 20 16 19 1 21 17 20 1 22 17 21 1 23 18 22 1 24 18 19 2 25 19 23 1 26 22 24 2 27 23 25 2 28 24 25 1 29 5 26 1 30 6 27 1 31 7 28 1 32 7 29 1 33 9 30 1 34 10 31 1 35 16 32 1 36 20 33 1 37 20 34 1 38 21 35 1 39 21 36 1 40 22 37 1 41 23 38 1 42 24 39 1 43 25 40 1 @SUBSTRUCTURE 1 noname 1