@MOLECULE 91936922 44 46 1 SMALL USER_CHARGES @ATOM 1 S1 1.8476 -1.8248 1.5197 S.3 1 noname -0.1017 2 O1 2.9316 1.7676 -1.9610 O.3 1 noname -0.2895 3 N1 -0.7226 -0.2058 1.7767 N.3 1 noname -0.1290 4 N2 -3.5280 -0.4643 2.1222 N.3 1 noname -0.3141 5 C1 -1.2582 -1.5565 1.6744 C.3 1 noname 0.0157 6 C2 -1.2969 0.6620 2.8035 C.3 1 noname 0.0157 7 C3 -2.7638 -1.7479 2.0873 C.3 1 noname 0.0084 8 C4 -2.8407 0.7845 2.6250 C.3 1 noname 0.0084 9 C5 0.2176 0.2809 0.8668 C.2 1 noname -0.0204 10 C6 1.4687 -0.3916 0.6281 C.2 1 noname -0.0241 11 C7 -0.0849 1.4854 0.1269 C.2 1 noname -0.0492 12 C8 2.4002 0.1043 -0.3309 C.2 1 noname -0.0100 13 C9 0.8299 2.0035 -0.8307 C.2 1 noname -0.0308 14 C10 2.0608 1.2922 -1.0455 C.2 1 noname -0.0267 15 C11 2.6819 -1.3960 2.9734 C.2 1 noname -0.0416 16 C12 3.0914 -2.3871 3.8578 C.2 1 noname -0.0342 17 C13 2.9426 -0.0605 3.2569 C.2 1 noname -0.0385 18 C14 3.7617 -2.0425 5.0257 C.2 1 noname -0.0647 19 C15 4.0224 -0.7069 5.3093 C.2 1 noname -0.0558 20 C16 3.6129 0.2841 4.4248 C.2 1 noname -0.0682 21 C17 2.8176 -3.7899 3.5600 C.3 1 noname 0.0047 22 C18 4.7265 -0.3451 6.5360 C.3 1 noname -0.0020 23 H1 -1.1087 -1.9309 0.6617 H 1 noname 0.0447 24 H2 -0.6664 -2.2124 2.3129 H 1 noname 0.0447 25 H3 -1.0764 0.2533 3.7896 H 1 noname 0.0447 26 H4 -0.8555 1.6576 2.7579 H 1 noname 0.0447 27 H5 -3.2453 -2.4387 1.3952 H 1 noname 0.0441 28 H6 -2.7593 -2.1342 3.1066 H 1 noname 0.0441 29 H7 -3.2921 1.0930 3.5680 H 1 noname 0.0441 30 H8 -3.0530 1.5592 1.8883 H 1 noname 0.0441 31 H9 -4.4017 -0.6019 2.6341 H 1 noname 0.1223 32 H10 -0.9666 1.9703 0.2940 H 1 noname 0.0640 33 H11 3.2836 -0.3762 -0.5012 H 1 noname 0.0662 34 H12 0.6188 2.8555 -1.3504 H 1 noname 0.0650 35 H13 2.6420 0.6668 2.6079 H 1 noname 0.0634 36 H14 4.0623 -2.7697 5.6747 H 1 noname 0.0628 37 H15 3.8042 1.2641 4.6329 H 1 noname 0.0625 38 H16 2.2022 -4.2161 4.3523 H 1 noname 0.0280 39 H17 2.2885 -3.8630 2.6098 H 1 noname 0.0280 40 H18 3.7576 -4.3378 3.4955 H 1 noname 0.0280 41 H19 4.1557 -0.6907 7.3979 H 1 noname 0.0279 42 H20 4.8382 0.7381 6.5848 H 1 noname 0.0279 43 H21 5.7112 -0.8124 6.5412 H 1 noname 0.0279 44 H22 2.5665 2.5811 -2.3675 H 1 noname 0.2181 @BOND 1 1 10 1 2 1 15 1 3 2 14 1 4 2 44 1 5 3 5 1 6 3 6 1 7 3 9 1 8 4 7 1 9 4 8 1 10 4 31 1 11 5 7 1 12 5 23 1 13 5 24 1 14 6 8 1 15 6 25 1 16 6 26 1 17 7 27 1 18 7 28 1 19 8 29 1 20 8 30 1 21 9 10 2 22 9 11 1 23 10 12 1 24 11 13 2 25 11 32 1 26 12 14 2 27 12 33 1 28 13 14 1 29 13 34 1 30 15 16 2 31 15 17 1 32 16 18 1 33 16 21 1 34 17 20 2 35 17 35 1 36 18 19 2 37 18 36 1 38 19 20 1 39 19 22 1 40 20 37 1 41 21 38 1 42 21 39 1 43 21 40 1 44 22 41 1 45 22 42 1 46 22 43 1 @SUBSTRUCTURE 1 noname 1