@MOLECULE DB03802 66 71 1 SMALL USER_CHARGES @ATOM 1 O1 0.8839 7.7043 6.5476 O.3 1 noname -0.2860 2 C1 0.5809 8.2552 5.3529 C.2 1 noname -0.0025 3 C2 -0.5441 9.1171 5.2496 C.2 1 noname -0.0322 4 C3 1.3960 7.9603 4.2220 C.2 1 noname -0.0367 5 C4 -0.8502 9.6677 3.9642 C.2 1 noname -0.0369 6 C5 1.1075 8.5118 2.9482 C.2 1 noname -0.0429 7 C6 -0.0500 9.3637 2.8071 C.2 1 noname -0.0599 8 C7 -2.0384 10.5611 3.9082 C.3 1 noname 0.0181 9 C8 -0.4269 9.9106 1.4466 C.3 1 noname 0.0649 10 C9 -2.6448 10.5713 2.4817 C.3 1 noname 0.0081 11 N1 -1.6180 10.7770 1.4778 N.3 1 noname -0.1272 12 C10 -0.3863 8.9009 0.3497 C.2 1 noname -0.0758 13 C11 -1.7438 11.8466 0.6114 C.2 1 noname -0.0339 14 C12 0.6674 9.1276 -0.6049 C.2 1 noname -0.0538 15 C13 -1.2235 7.7398 0.3163 C.2 1 noname -0.0538 16 C14 -2.0959 11.6185 -0.7694 C.2 1 noname -0.0672 17 C15 -1.5246 13.1978 1.0842 C.2 1 noname -0.0672 18 C16 0.9161 8.1483 -1.5845 C.2 1 noname -0.0643 19 C17 -0.9707 6.7558 -0.6798 C.2 1 noname -0.0643 20 C18 -2.2150 12.7167 -1.6762 C.2 1 noname -0.0647 21 C19 -1.6476 14.3035 0.1884 C.2 1 noname -0.0647 22 C20 0.1087 6.9426 -1.6279 C.2 1 noname -0.0332 23 C21 -1.9868 14.0387 -1.1772 C.2 1 noname -0.0912 24 N2 0.3606 5.9754 -2.5907 N.3 1 noname -0.1335 25 C22 0.6344 4.5976 -2.2327 C.3 1 noname 0.0188 26 C23 0.3241 6.3114 -4.0119 C.3 1 noname 0.0160 27 C24 1.8535 3.9917 -2.9576 C.3 1 noname 0.0228 28 C25 1.6190 5.8964 -4.7686 C.3 1 noname 0.0118 29 N3 2.4237 4.9044 -4.0237 N.3 1 noname -0.2977 30 C26 2.8822 3.5842 -1.8492 C.3 1 noname -0.0362 31 C27 3.8815 4.8771 -4.3456 C.3 1 noname -0.0014 32 C28 3.9925 4.6636 -1.7277 C.3 1 noname -0.0505 33 C29 4.7333 5.0457 -3.0427 C.3 1 noname -0.0403 34 H1 0.8649 6.7474 6.4728 H 1 noname 0.2181 35 H2 -1.1509 9.3477 6.1252 H 1 noname 0.0653 36 H3 2.2564 7.3004 4.3333 H 1 noname 0.0650 37 H4 1.7568 8.2874 2.1020 H 1 noname 0.0627 38 H5 -2.7785 10.1130 4.5712 H 1 noname 0.0329 39 H6 -1.6647 11.5653 4.1081 H 1 noname 0.0329 40 H7 0.3553 10.6085 1.1482 H 1 noname 0.0573 41 H8 -3.0415 9.5752 2.2852 H 1 noname 0.0438 42 H9 -3.2964 11.4419 2.4069 H 1 noname 0.0438 43 H10 1.2725 10.0341 -0.5861 H 1 noname 0.0626 44 H11 -2.0345 7.6081 1.0326 H 1 noname 0.0626 45 H12 -2.2737 10.6058 -1.1313 H 1 noname 0.0639 46 H13 -1.2641 13.3847 2.1260 H 1 noname 0.0639 47 H14 1.7214 8.3210 -2.2984 H 1 noname 0.0639 48 H15 -1.5990 5.8658 -0.7162 H 1 noname 0.0639 49 H16 -2.4733 12.5503 -2.7220 H 1 noname 0.0623 50 H17 -1.4867 15.3233 0.5381 H 1 noname 0.0623 51 H18 -2.0750 14.8789 -1.8660 H 1 noname 0.0622 52 H19 0.8804 4.6332 -1.1715 H 1 noname 0.0451 53 H20 -0.2432 4.0463 -2.5706 H 1 noname 0.0451 54 H21 -0.4920 5.7143 -4.4187 H 1 noname 0.0448 55 H22 0.2697 7.3997 -4.0397 H 1 noname 0.0448 56 H23 1.5585 3.1283 -3.5539 H 1 noname 0.0480 57 H24 1.3063 5.3835 -5.6781 H 1 noname 0.0444 58 H25 2.2493 6.7834 -4.8324 H 1 noname 0.0444 59 H26 2.3423 3.5876 -0.9022 H 1 noname 0.0283 60 H27 3.3722 2.6736 -2.1939 H 1 noname 0.0283 61 H28 4.0788 3.8791 -4.7371 H 1 noname 0.0430 62 H29 4.0626 5.7527 -4.9690 H 1 noname 0.0430 63 H30 3.4766 5.5710 -1.4137 H 1 noname 0.0267 64 H31 4.7541 4.2201 -1.0864 H 1 noname 0.0267 65 H32 5.5550 4.3350 -3.1321 H 1 noname 0.0279 66 H33 4.9418 6.1124 -2.9612 H 1 noname 0.0279 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 11 1 14 11 13 1 15 12 14 2 16 12 15 1 17 13 16 2 18 13 17 1 19 14 18 1 20 15 19 2 21 16 20 1 22 17 21 2 23 18 22 2 24 19 22 1 25 20 23 2 26 21 23 1 27 22 24 1 28 24 25 1 29 24 26 1 30 25 27 1 31 26 28 1 32 27 29 1 33 27 30 1 34 28 29 1 35 29 31 1 36 30 32 1 37 31 33 1 38 32 33 1 39 1 34 1 40 3 35 1 41 4 36 1 42 6 37 1 43 8 38 1 44 8 39 1 45 9 40 1 46 10 41 1 47 10 42 1 48 14 43 1 49 15 44 1 50 16 45 1 51 17 46 1 52 18 47 1 53 19 48 1 54 20 49 1 55 21 50 1 56 23 51 1 57 25 52 1 58 25 53 1 59 26 54 1 60 26 55 1 61 27 56 1 62 28 57 1 63 28 58 1 64 30 59 1 65 30 60 1 66 31 61 1 67 31 62 1 68 32 63 1 69 32 64 1 70 33 65 1 71 33 66 1 @SUBSTRUCTURE 1 noname 1