@MOLECULE DB01623 59 62 1 SMALL USER_CHARGES @ATOM 1 S1 4.3722 -0.2655 1.5163 S 1 noname -0.1159 2 O1 4.5943 1.0251 0.6146 O.2 1 noname -0.1978 3 O2 3.0520 -0.0852 2.3838 O.2 1 noname -0.1978 4 N1 4.2095 -1.6587 0.5002 N.3 1 noname 0.0038 5 C1 5.7295 -0.4744 2.5684 C.2 1 noname 0.0258 6 C2 5.2814 -1.6645 -0.4941 C.3 1 noname 0.0047 7 C3 2.9153 -1.6183 -0.1787 C.3 1 noname 0.0047 8 C4 6.7933 0.4818 2.5467 C.2 1 noname 0.0321 9 C5 5.7731 -1.5906 3.4405 C.2 1 noname 0.0197 10 C6 7.9124 0.3060 3.4332 C.2 1 noname 0.0086 11 C7 6.8872 -1.8263 4.2962 C.2 1 noname -0.0079 12 C8 7.9618 -0.8765 4.2446 C.2 1 noname 0.0152 13 C9 8.9496 1.2920 3.5154 C.2 1 noname -0.0227 14 S2 9.3941 -1.2328 5.1934 S.3 1 noname -0.0901 15 C10 10.3015 0.8879 3.6150 C.2 1 noname -0.0153 16 C11 8.7434 2.6245 3.6502 C.2 1 noname -0.0511 17 C12 10.6357 -0.2895 4.3706 C.2 1 noname -0.0128 18 C13 11.3564 1.6436 2.9945 C.2 1 noname -0.0407 19 C14 7.4842 3.2567 3.8557 C.3 1 noname -0.0212 20 C15 11.9836 -0.7642 4.4739 C.2 1 noname -0.0317 21 C16 12.6982 1.1850 3.1061 C.2 1 noname -0.0540 22 C17 7.3348 4.7466 3.5446 C.3 1 noname 0.0018 23 C18 12.9924 -0.0084 3.8228 C.2 1 noname -0.0538 24 N2 5.8916 4.9911 3.3435 N.3 1 noname -0.3004 25 C19 5.6513 6.4264 3.6567 C.3 1 noname 0.0111 26 C20 5.3551 4.4170 2.0535 C.3 1 noname 0.0111 27 C21 4.6403 7.1568 2.7135 C.3 1 noname 0.0108 28 C22 5.3320 5.4425 0.8893 C.3 1 noname 0.0108 29 N3 4.6770 6.7299 1.2741 N.3 1 noname -0.3037 30 C23 5.2182 7.8151 0.4575 C.3 1 noname -0.0132 31 H1 6.2466 -1.6698 0.0123 H 1 noname 0.0408 32 H2 5.1935 -2.5540 -1.1179 H 1 noname 0.0408 33 H3 5.2032 -0.7741 -1.1179 H 1 noname 0.0408 34 H4 2.1167 -1.5934 0.5627 H 1 noname 0.0408 35 H5 2.8599 -0.7261 -0.8025 H 1 noname 0.0408 36 H6 2.8044 -2.5052 -0.8025 H 1 noname 0.0408 37 H7 6.7517 1.3314 1.8652 H 1 noname 0.0646 38 H8 4.9312 -2.2829 3.4533 H 1 noname 0.0639 39 H9 6.9160 -2.6917 4.9584 H 1 noname 0.0635 40 H10 9.6496 3.2271 3.5894 H 1 noname 0.0583 41 H11 11.1403 2.5586 2.4430 H 1 noname 0.0629 42 H12 6.8296 2.7339 3.1584 H 1 noname 0.0323 43 H13 7.3296 3.1539 4.9298 H 1 noname 0.0323 44 H14 12.2330 -1.6688 5.0285 H 1 noname 0.0634 45 H15 13.5050 1.7509 2.6402 H 1 noname 0.0622 46 H16 7.6292 5.3064 4.4324 H 1 noname 0.0433 47 H17 7.8241 4.9414 2.5903 H 1 noname 0.0433 48 H18 14.0245 -0.3551 3.8747 H 1 noname 0.0623 49 H19 5.1984 6.4179 4.6481 H 1 noname 0.0443 50 H20 6.6184 6.9054 3.5034 H 1 noname 0.0443 51 H21 6.0619 3.6387 1.7658 H 1 noname 0.0443 52 H22 4.3160 4.1603 2.2598 H 1 noname 0.0443 53 H23 3.6445 6.8786 3.0588 H 1 noname 0.0443 54 H24 4.9388 8.2050 2.6985 H 1 noname 0.0443 55 H25 6.3694 5.6980 0.6735 H 1 noname 0.0443 56 H26 4.7014 5.0183 0.1079 H 1 noname 0.0443 57 H27 5.6089 8.5985 1.1071 H 1 noname 0.0394 58 H28 6.0211 7.4308 -0.1716 H 1 noname 0.0394 59 H29 4.4283 8.2252 -0.1716 H 1 noname 0.0394 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 8 10 1 10 9 11 2 11 10 12 2 12 10 13 1 13 11 12 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 1 18 15 18 1 19 15 17 2 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 20 23 2 25 21 23 1 26 22 24 1 27 24 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 29 1 33 29 30 1 34 6 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 7 35 1 39 7 36 1 40 8 37 1 41 9 38 1 42 11 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 20 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 30 57 1 61 30 58 1 62 30 59 1 @SUBSTRUCTURE 1 noname 1