@MOLECULE 50315072 81 86 1 SMALL USER_CHARGES @ATOM 1 O1 3.3279 20.3482 -0.0533 O.2 1 noname -0.2544 2 C1 2.2551 19.7280 -0.2176 C.2 1 noname 0.1199 3 N1 2.2469 18.3881 -0.2035 N.3 1 noname -0.1293 4 N2 1.1133 20.4030 -0.4078 N.3 1 noname -0.1234 5 C2 3.3887 17.7131 -0.0133 C.2 1 noname -0.0326 6 C3 1.1215 21.7429 -0.4219 C.2 1 noname -0.0027 7 C4 3.3802 16.3232 0.0014 C.2 1 noname -0.0238 8 C5 4.5817 18.4028 0.1694 C.2 1 noname -0.0238 9 C6 2.0602 22.4402 0.3296 C.2 1 noname -0.0217 10 C7 0.1912 22.4356 -1.1881 C.2 1 noname -0.0217 11 C8 4.5647 15.6230 0.1987 C.2 1 noname -0.0221 12 C9 5.7661 17.7025 0.3667 C.2 1 noname -0.0221 13 C10 2.0687 23.8301 0.3149 C.2 1 noname -0.0112 14 C11 0.1997 23.8255 -1.2027 C.2 1 noname -0.0112 15 C12 5.7576 16.3127 0.3813 C.2 1 noname 0.0016 16 C13 1.1384 24.5227 -0.4512 C.2 1 noname -0.0179 17 O2 6.9079 15.6326 0.5729 O.3 1 noname -0.2746 18 C14 1.1469 25.9126 -0.4659 C.2 1 noname 0.0825 19 C15 7.5225 15.3789 -0.6818 C.3 1 noname 0.0661 20 N3 0.2502 26.5804 -1.2045 N.2 1 noname -0.2149 21 N4 2.0519 26.5848 0.2586 N.2 1 noname -0.2363 22 C16 8.8262 14.6082 -0.4647 C.3 1 noname 0.0217 23 C17 0.2584 27.9203 -1.2186 C.2 1 noname 0.0996 24 C18 2.0601 27.9247 0.2445 C.2 1 noname 0.0720 25 N5 9.4589 14.3470 -1.7565 N.3 1 noname -0.3070 26 N6 1.1633 28.5924 -0.4941 N.2 1 noname -0.2227 27 N7 -0.6384 28.5880 -1.9572 N.3 1 noname -0.0502 28 C19 3.0461 28.6570 1.0338 C.3 1 noname 0.0868 29 C20 10.7047 13.6105 -1.5490 C.3 1 noname -0.0135 30 C21 9.7481 15.6158 -2.4229 C.3 1 noname -0.0135 31 C22 -1.8466 28.8503 -1.1470 C.3 1 noname 0.0412 32 C23 -0.1041 29.9283 -2.2896 C.3 1 noname 0.0412 33 C24 2.4812 28.9302 2.4293 C.3 1 noname -0.0195 34 C25 3.3669 29.9848 0.3446 C.3 1 noname -0.0195 35 C26 -2.9425 29.3897 -2.1409 C.3 1 noname 0.0628 36 C27 -1.3227 29.9058 -0.1565 C.3 1 noname -0.0332 37 C28 -1.0832 30.5886 -3.3273 C.3 1 noname 0.0628 38 C29 -0.1189 30.5727 -0.8885 C.3 1 noname -0.0332 39 C30 3.5145 29.6977 3.2565 C.3 1 noname 0.0474 40 C31 4.4001 30.7522 1.1718 C.3 1 noname 0.0474 41 O3 -2.4723 30.5816 -2.8546 O.3 1 noname -0.3780 42 O4 4.3247 30.6982 2.6096 O.3 1 noname -0.3812 43 H1 1.3801 17.8870 -0.3362 H 1 noname 0.1385 44 H2 0.2465 19.9019 -0.5405 H 1 noname 0.1385 45 H3 2.4448 15.7823 -0.1419 H 1 noname 0.0640 46 H4 4.5883 19.4927 0.1579 H 1 noname 0.0640 47 H5 2.7896 21.8970 0.9304 H 1 noname 0.0639 48 H6 -0.5449 21.8888 -1.7774 H 1 noname 0.0639 49 H7 4.5580 14.5330 0.2102 H 1 noname 0.0650 50 H8 6.7016 18.2434 0.5099 H 1 noname 0.0650 51 H9 2.8048 24.3768 0.9042 H 1 noname 0.0630 52 H10 -0.5297 24.3686 -1.8035 H 1 noname 0.0630 53 H11 6.8312 14.7288 -1.2180 H 1 noname 0.0585 54 H12 7.7733 16.3595 -1.0863 H 1 noname 0.0585 55 H13 9.5089 15.2629 0.0771 H 1 noname 0.0454 56 H14 8.5667 13.6321 -0.0547 H 1 noname 0.0454 57 H15 3.9351 28.0292 1.0940 H 1 noname 0.0386 58 H16 10.8887 13.5017 -0.4802 H 1 noname 0.0394 59 H17 10.6242 12.6243 -2.0061 H 1 noname 0.0394 60 H18 11.5300 14.1565 -2.0061 H 1 noname 0.0394 61 H19 9.9240 16.3878 -1.6738 H 1 noname 0.0394 62 H20 10.6356 15.5050 -3.0459 H 1 noname 0.0394 63 H21 8.9002 15.9005 -3.0459 H 1 noname 0.0394 64 H22 -2.2580 27.9888 -0.6211 H 1 noname 0.0496 65 H23 0.8877 29.9514 -2.7411 H 1 noname 0.0496 66 H24 1.6268 29.5943 2.2984 H 1 noname 0.0297 67 H25 2.3496 27.9612 2.9107 H 1 noname 0.0297 68 H26 3.8431 29.7395 -0.6047 H 1 noname 0.0297 69 H27 2.4511 30.5757 0.3582 H 1 noname 0.0297 70 H28 -3.0881 28.6350 -2.9137 H 1 noname 0.0583 71 H29 -3.7895 29.7308 -1.5456 H 1 noname 0.0583 72 H30 -2.1014 30.6587 -0.0350 H 1 noname 0.0284 73 H31 -0.9355 29.3767 0.7143 H 1 noname 0.0284 74 H32 -0.8173 31.6430 -3.4031 H 1 noname 0.0583 75 H33 -1.0864 29.9619 -4.2190 H 1 noname 0.0583 76 H34 0.7946 30.2698 -0.3768 H 1 noname 0.0284 77 H35 -0.3476 31.6309 -1.0149 H 1 noname 0.0284 78 H36 2.9466 30.2691 3.9906 H 1 noname 0.0566 79 H37 4.2436 28.9579 3.5871 H 1 noname 0.0566 80 H38 5.3629 30.2907 0.9522 H 1 noname 0.0566 81 H39 4.2382 31.8071 0.9502 H 1 noname 0.0566 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 1 27 23 26 2 28 23 27 1 29 24 28 1 30 24 26 1 31 25 29 1 32 25 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 31 35 1 38 31 36 1 39 32 37 1 40 32 38 1 41 33 39 1 42 34 40 1 43 35 41 1 44 36 38 1 45 37 41 1 46 39 42 1 47 40 42 1 48 3 43 1 49 4 44 1 50 7 45 1 51 8 46 1 52 9 47 1 53 10 48 1 54 11 49 1 55 12 50 1 56 13 51 1 57 14 52 1 58 19 53 1 59 19 54 1 60 22 55 1 61 22 56 1 62 28 57 1 63 29 58 1 64 29 59 1 65 29 60 1 66 30 61 1 67 30 62 1 68 30 63 1 69 31 64 1 70 32 65 1 71 33 66 1 72 33 67 1 73 34 68 1 74 34 69 1 75 35 70 1 76 35 71 1 77 36 72 1 78 36 73 1 79 37 74 1 80 37 75 1 81 38 76 1 82 38 77 1 83 39 78 1 84 39 79 1 85 40 80 1 86 40 81 1 @SUBSTRUCTURE 1 noname 1