@MOLECULE DB06267 72 75 1 SMALL USER_CHARGES @ATOM 1 S1 -3.2492 -6.7238 0.9722 S 1 noname -0.1207 2 O1 -2.8913 -6.2959 2.4789 O.2 1 noname -0.1988 3 O2 -2.2021 -6.0662 -0.0543 O.2 1 noname -0.1988 4 N1 -4.8831 -6.2278 0.5761 N.3 1 noname -0.0014 5 C1 -3.1718 -8.4672 0.8209 C.2 1 noname 0.0137 6 C2 -4.9083 -4.7758 0.6254 C.3 1 noname 0.0149 7 C3 -3.0356 -9.2313 1.9998 C.2 1 noname 0.0447 8 C4 -3.2410 -9.0695 -0.4647 C.2 1 noname 0.0279 9 C5 -6.3080 -4.2949 0.2577 C.3 1 noname -0.0236 10 C6 -2.9661 -10.6546 1.8688 C.2 1 noname 0.0232 11 C7 -3.1724 -10.4818 -0.6144 C.2 1 noname 0.0017 12 C8 -6.3761 -2.7625 0.2802 C.3 1 noname 0.0106 13 C9 -2.8299 -11.4464 3.0249 C.2 1 noname 0.0287 14 C10 -3.0348 -11.2490 0.5669 C.2 1 noname 0.0497 15 N2 -7.7370 -2.3175 -0.0290 N.3 1 noname -0.3033 16 C11 -5.5005 -2.0552 -0.7480 C.3 1 noname -0.0363 17 N3 -2.7647 -12.8201 2.9190 N.2 1 noname -0.1553 18 N4 -2.7528 -10.8688 4.2637 N.3 1 noname 0.0818 19 O3 -2.9657 -12.5932 0.4630 O.3 1 noname -0.2664 20 C12 -7.6079 -0.8746 -0.0926 C.3 1 noname -0.0017 21 C13 -8.6297 -2.6788 1.0710 C.3 1 noname -0.0130 22 C14 -6.2333 -0.7216 -0.7395 C.3 1 noname -0.0389 23 C15 -2.6152 -13.6603 3.9773 C.2 1 noname 0.1190 24 C16 -2.5887 -11.6731 5.3382 C.2 1 noname 0.0595 25 C17 -1.6091 -12.9879 0.3212 C.3 1 noname 0.0531 26 O4 -2.5704 -14.9019 3.8397 O.2 1 noname -0.2520 27 C18 -2.5145 -13.0444 5.2332 C.2 1 noname -0.0286 28 C19 -2.4459 -11.3573 6.6747 C.2 1 noname 0.0449 29 C20 -1.5307 -14.5113 0.2035 C.3 1 noname -0.0319 30 N5 -2.3312 -13.5500 6.4652 N.3 1 noname 0.0091 31 N6 -2.2916 -12.5475 7.2931 N.2 1 noname -0.2894 32 C21 -2.4588 -10.0306 7.2840 C.3 1 noname 0.0521 33 C22 -0.0690 -14.9366 0.0508 C.3 1 noname -0.0632 34 C23 -2.2052 -14.9143 6.7983 C.3 1 noname -0.0274 35 C24 -1.1268 -9.7829 7.9949 C.3 1 noname -0.0505 36 C25 -1.1403 -8.3926 8.6334 C.3 1 noname -0.0650 37 H1 -5.7277 -6.7298 0.3422 H 1 noname 0.1442 38 H2 -4.7272 -4.5058 1.6658 H 1 noname 0.0443 39 H3 -4.2253 -4.4352 -0.1528 H 1 noname 0.0443 40 H4 -2.9861 -8.7418 2.9724 H 1 noname 0.0647 41 H5 -3.3482 -8.4397 -1.3479 H 1 noname 0.0640 42 H6 -6.4773 -4.5997 -0.7750 H 1 noname 0.0296 43 H7 -6.9724 -4.6484 1.0462 H 1 noname 0.0296 44 H8 -3.2231 -10.9568 -1.5942 H 1 noname 0.0650 45 H9 -6.0673 -2.4812 1.2870 H 1 noname 0.0467 46 H10 -4.5002 -1.9187 -0.3370 H 1 noname 0.0283 47 H11 -5.6300 -2.5308 -1.7202 H 1 noname 0.0283 48 H12 -2.8158 -9.8678 4.3828 H 1 noname 0.0653 49 H13 -8.3697 -0.5034 -0.7782 H 1 noname 0.0430 50 H14 -7.5660 -0.5000 0.9302 H 1 noname 0.0430 51 H15 -8.6915 -3.7644 1.1471 H 1 noname 0.0394 52 H16 -8.2405 -2.2707 2.0038 H 1 noname 0.0394 53 H17 -9.6226 -2.2707 0.8822 H 1 noname 0.0394 54 H18 -5.6579 -0.0557 -0.0964 H 1 noname 0.0280 55 H19 -6.4068 -0.4565 -1.7825 H 1 noname 0.0280 56 H20 -1.2787 -12.5587 -0.6247 H 1 noname 0.0571 57 H21 -1.1224 -12.6956 1.2518 H 1 noname 0.0571 58 H22 -1.8794 -14.9186 1.1526 H 1 noname 0.0287 59 H23 -2.0356 -14.7816 -0.7239 H 1 noname 0.0287 60 H24 -2.5280 -9.3223 6.4584 H 1 noname 0.0332 61 H25 -3.2382 -10.0580 8.0454 H 1 noname 0.0332 62 H26 0.3767 -15.0662 1.0370 H 1 noname 0.0231 63 H27 -0.0197 -15.8778 -0.4968 H 1 noname 0.0231 64 H28 0.4775 -14.1686 -0.4968 H 1 noname 0.0231 65 H29 -2.1950 -15.0241 7.8827 H 1 noname 0.0453 66 H30 -3.0478 -15.4686 6.3848 H 1 noname 0.0453 67 H31 -1.2753 -15.3049 6.3848 H 1 noname 0.0453 68 H32 -1.0668 -10.5033 8.8107 H 1 noname 0.0267 69 H33 -0.3566 -9.7675 7.2237 H 1 noname 0.0267 70 H34 -1.1394 -8.4913 9.7189 H 1 noname 0.0230 71 H35 -0.2557 -7.8393 8.3181 H 1 noname 0.0230 72 H36 -2.0356 -7.8567 8.3181 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 12 9 1 12 10 13 1 13 10 14 2 14 11 14 1 15 12 15 1 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 15 20 1 21 15 21 1 22 16 22 1 23 17 23 1 24 18 24 1 25 19 25 1 26 20 22 1 27 23 26 2 28 23 27 1 29 24 28 1 30 24 27 2 31 25 29 1 32 27 30 1 33 28 31 2 34 28 32 1 35 29 33 1 36 30 34 1 37 30 31 1 38 32 35 1 39 35 36 1 40 4 37 1 41 6 38 1 42 6 39 1 43 7 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 11 44 1 48 12 45 1 49 16 46 1 50 16 47 1 51 18 48 1 52 20 49 1 53 20 50 1 54 21 51 1 55 21 52 1 56 21 53 1 57 22 54 1 58 22 55 1 59 25 56 1 60 25 57 1 61 29 58 1 62 29 59 1 63 32 60 1 64 32 61 1 65 33 62 1 66 33 63 1 67 33 64 1 68 34 65 1 69 34 66 1 70 34 67 1 71 35 68 1 72 35 69 1 73 36 70 1 74 36 71 1 75 36 72 1 @SUBSTRUCTURE 1 noname 1