@MOLECULE DB07561 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 3.6563 2.7539 4.2706 O.2 1 noname -0.2657 2 C1 2.7607 2.4210 3.4645 C.2 1 noname 0.1297 3 N1 1.4748 2.3810 3.9610 N.3 1 noname -0.1328 4 C2 3.1518 2.1774 2.1529 C.2 1 noname 0.1123 5 C3 0.2574 2.1494 3.3787 C.2 1 noname -0.0196 6 C4 3.6204 3.1364 1.4595 C.1 1 noname 0.1049 7 C5 3.0523 1.0186 1.4968 C.2 1 noname 0.0329 8 C6 0.0940 2.0968 1.9541 C.2 1 noname -0.0311 9 C7 -0.8541 1.9518 4.2639 C.2 1 noname -0.0311 10 N2 4.0189 3.9760 0.7781 N.1 1 noname -0.1750 11 O2 2.5358 -0.1112 1.9689 O.3 1 noname -0.2848 12 C8 3.5496 0.9907 0.1563 C.3 1 noname -0.0167 13 C9 -1.1661 1.7331 1.4144 C.2 1 noname -0.0389 14 C10 -2.1234 1.5686 3.7164 C.2 1 noname -0.0389 15 C11 -2.2844 1.4124 2.2837 C.2 1 noname -0.0404 16 C12 -3.5526 1.0047 1.6652 C.2 1 noname -0.0314 17 C13 -4.8636 1.3313 2.1825 C.2 1 noname -0.0180 18 C14 -3.5392 0.2389 0.4463 C.2 1 noname -0.0596 19 C15 -6.0551 0.9253 1.4775 C.2 1 noname 0.0036 20 C16 -4.6767 -0.1441 -0.3023 C.2 1 noname -0.0481 21 O3 -7.3417 1.2248 1.8857 O.3 1 noname -0.2748 22 C17 -5.9334 0.2449 0.2289 C.2 1 noname -0.0305 23 C18 -7.8679 0.3500 2.8957 C.3 1 noname 0.0505 24 C19 -9.2891 0.7857 3.2579 C.3 1 noname -0.0410 25 H1 1.4118 2.5572 4.9535 H 1 noname 0.1374 26 H2 0.9223 2.3317 1.2857 H 1 noname 0.0639 27 H3 -0.7357 2.0910 5.3385 H 1 noname 0.0639 28 H4 2.5451 -0.0908 2.9286 H 1 noname 0.2177 29 H5 3.6690 -0.0439 -0.1654 H 1 noname 0.0301 30 H6 2.8451 1.4973 -0.5032 H 1 noname 0.0301 31 H7 4.5139 1.4973 0.1159 H 1 noname 0.0301 32 H8 -1.2752 1.7001 0.3303 H 1 noname 0.0629 33 H9 -2.9644 1.3962 4.3881 H 1 noname 0.0629 34 H10 -4.9547 1.8897 3.1141 H 1 noname 0.0656 35 H11 -2.5748 -0.0817 0.0521 H 1 noname 0.0629 36 H12 -4.5900 -0.7054 -1.2326 H 1 noname 0.0623 37 H13 -6.8339 0.0138 -0.3401 H 1 noname 0.0650 38 H14 -7.9282 -0.6340 2.4307 H 1 noname 0.0568 39 H15 -7.2384 0.5006 3.7727 H 1 noname 0.0568 40 H16 -9.3940 0.8179 4.3424 H 1 noname 0.0254 41 H17 -9.4820 1.7757 2.8447 H 1 noname 0.0254 42 H18 -10.0038 0.0739 2.8447 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 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 3 10 7 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 13 15 2 15 14 15 1 16 15 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 1 22 19 22 2 23 20 22 1 24 21 23 1 25 23 24 1 26 3 25 1 27 8 26 1 28 9 27 1 29 11 28 1 30 12 29 1 31 12 30 1 32 12 31 1 33 13 32 1 34 14 33 1 35 17 34 1 36 18 35 1 37 20 36 1 38 22 37 1 39 23 38 1 40 23 39 1 41 24 40 1 42 24 41 1 43 24 42 1 @SUBSTRUCTURE 1 noname 1