@MOLECULE DB04191 88 88 1 SMALL USER_CHARGES @ATOM 1 O1 -11.3256 -7.4708 -1.4792 O.2 1 noname -0.2479 2 C1 -10.1984 -6.9449 -1.3561 C.2 1 noname 0.1483 3 O2 -9.0943 -7.7199 -1.3011 O.3 1 noname -0.2044 4 C2 -10.0757 -5.4925 -1.2719 C.3 1 noname 0.1024 5 C3 -9.1722 -9.0289 -0.7564 C.3 1 noname 0.0454 6 N1 -9.4742 -5.1420 -0.0457 N.3 1 noname -0.0653 7 C4 -9.2105 -4.9859 -2.4276 C.3 1 noname -0.0216 8 C5 -9.2600 -3.8530 0.2512 C.2 1 noname 0.0498 9 C6 -9.8632 -5.3662 -3.7581 C.3 1 noname -0.0607 10 C7 -7.8212 -5.6209 -2.3411 C.3 1 noname -0.0607 11 O3 -10.0237 -2.9724 -0.2002 O.2 1 noname -0.2898 12 C8 -8.0806 -3.4590 1.1426 C.3 1 noname 0.0900 13 N2 -7.6317 -2.1708 0.7862 N.3 1 noname -0.0719 14 C9 -8.5056 -3.4572 2.5394 C.3 1 noname -0.0227 15 C10 -7.1908 -1.9351 -0.4570 C.2 1 noname 0.0406 16 C11 -7.3261 -3.0632 3.4308 C.3 1 noname -0.0608 17 C12 -8.9926 -4.8551 2.9262 C.3 1 noname -0.0608 18 O4 -6.6495 -2.8516 -1.1125 O.2 1 noname -0.2961 19 C13 -7.3424 -0.6078 -1.0460 C.3 1 noname 0.0237 20 C14 -6.7607 -0.6083 -2.4611 C.3 1 noname -0.0172 21 C15 -6.9197 0.7826 -3.0784 C.3 1 noname 0.0706 22 O5 -8.2976 1.1215 -3.1331 O.3 1 noname -0.3913 23 C16 -6.3380 0.7821 -4.4935 C.3 1 noname 0.0441 24 N3 -7.0236 -0.1636 -5.2831 N.3 1 noname -0.0705 25 C17 -6.4969 2.1730 -5.1107 C.3 1 noname -0.0094 26 C18 -6.3546 -1.1820 -5.8407 C.2 1 noname 0.0476 27 C19 -5.9419 2.1726 -6.4611 C.2 1 noname -0.0542 28 O6 -6.9624 -2.0205 -6.5407 O.2 1 noname -0.2905 29 C20 -4.9157 -1.3123 -5.6305 C.3 1 noname 0.0850 30 C21 -4.6039 2.4909 -6.6626 C.2 1 noname -0.0568 31 C22 -6.7514 1.8538 -7.5451 C.2 1 noname -0.0568 32 N4 -4.2527 -1.2626 -6.8739 N.3 1 noname -0.0668 33 C23 -4.4239 -0.1662 -4.7442 C.3 1 noname -0.0408 34 C24 -4.0754 2.4904 -7.9483 C.2 1 noname -0.0604 35 C25 -6.2229 1.8534 -8.8308 C.2 1 noname -0.0604 36 C26 -3.5060 -2.2997 -7.2770 C.2 1 noname 0.0488 37 C27 -4.8849 2.1717 -9.0323 C.2 1 noname -0.0616 38 O7 -2.9182 -2.2557 -8.3793 O.2 1 noname -0.2903 39 C28 -3.3790 -3.4812 -6.4287 C.3 1 noname 0.0760 40 N5 -3.8832 -4.6518 -7.1448 N.3 1 noname -0.3205 41 C29 -1.9070 -3.6967 -6.0715 C.3 1 noname -0.0414 42 H1 -11.0723 -5.0511 -1.2616 H 1 noname 0.0580 43 H2 -9.1687 -8.9703 0.3320 H 1 noname 0.0536 44 H3 -10.0922 -9.5078 -1.0915 H 1 noname 0.0536 45 H4 -8.3154 -9.6135 -1.0915 H 1 noname 0.0536 46 H5 -9.1900 -5.8307 0.6362 H 1 noname 0.1319 47 H6 -9.1189 -3.9015 -2.3647 H 1 noname 0.0318 48 H7 -9.9057 -6.4519 -3.8447 H 1 noname 0.0234 49 H8 -10.8735 -4.9588 -3.7968 H 1 noname 0.0234 50 H9 -9.2754 -4.9588 -4.5807 H 1 noname 0.0234 51 H10 -7.5441 -5.7476 -1.2945 H 1 noname 0.0234 52 H11 -7.8349 -6.5932 -2.8336 H 1 noname 0.0234 53 H12 -7.0949 -4.9743 -2.8336 H 1 noname 0.0234 54 H13 -7.2237 -4.1236 1.0322 H 1 noname 0.0569 55 H14 -7.6260 -1.3984 1.4369 H 1 noname 0.1318 56 H15 -9.3132 -2.7302 2.6251 H 1 noname 0.0318 57 H16 -7.6140 -3.1594 4.4777 H 1 noname 0.0234 58 H17 -6.4802 -3.7190 3.2249 H 1 noname 0.0234 59 H18 -7.0441 -2.0307 3.2249 H 1 noname 0.0234 60 H19 -9.0228 -4.9417 4.0123 H 1 noname 0.0234 61 H20 -9.9914 -5.0169 2.5209 H 1 noname 0.0234 62 H21 -8.3105 -5.6025 2.5209 H 1 noname 0.0234 63 H22 -8.4158 -0.4386 -1.1314 H 1 noname 0.0362 64 H23 -6.7318 0.0609 -0.4393 H 1 noname 0.0362 65 H24 -5.6903 -0.7878 -2.3612 H 1 noname 0.0298 66 H25 -7.3743 -1.2873 -3.0533 H 1 noname 0.0298 67 H26 -6.4557 1.5490 -2.4575 H 1 noname 0.0616 68 H27 -8.6419 1.2062 -2.2410 H 1 noname 0.2105 69 H28 -5.2976 0.4570 -4.4995 H 1 noname 0.0499 70 H29 -8.0177 -0.1103 -5.4535 H 1 noname 0.1314 71 H30 -7.5642 2.3623 -5.2254 H 1 noname 0.0333 72 H31 -5.8802 2.8618 -4.5334 H 1 noname 0.0333 73 H32 -4.7050 -2.2956 -5.2099 H 1 noname 0.0563 74 H33 -3.9691 2.7408 -5.8125 H 1 noname 0.0625 75 H34 -7.8006 1.6042 -7.3871 H 1 noname 0.0625 76 H35 -4.3140 -0.4651 -7.4906 H 1 noname 0.1318 77 H36 -4.5419 -0.4412 -3.6960 H 1 noname 0.0251 78 H37 -3.3719 0.0285 -4.9525 H 1 noname 0.0251 79 H38 -5.0076 0.7304 -4.9525 H 1 noname 0.0251 80 H39 -3.0262 2.7400 -8.1063 H 1 noname 0.0622 81 H40 -6.8577 1.6034 -9.6809 H 1 noname 0.0622 82 H41 -4.4705 2.1713 -10.0405 H 1 noname 0.0622 83 H42 -3.9960 -3.3310 -5.5428 H 1 noname 0.0556 84 H43 -4.8607 -4.7102 -7.3922 H 1 noname 0.1191 85 H44 -3.2540 -5.4022 -7.3922 H 1 noname 0.1191 86 H45 -1.7948 -3.7132 -4.9875 H 1 noname 0.0251 87 H46 -1.5677 -4.6459 -6.4864 H 1 noname 0.0251 88 H47 -1.3098 -2.8847 -6.4864 H 1 noname 0.0251 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 2 11 8 12 1 12 12 13 1 13 12 14 1 14 13 15 1 15 14 16 1 16 14 17 1 17 15 18 2 18 15 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 21 23 1 23 23 24 1 24 23 25 1 25 24 26 1 26 25 27 1 27 26 28 2 28 26 29 1 29 27 30 2 30 27 31 1 31 29 32 1 32 29 33 1 33 30 34 1 34 31 35 2 35 32 36 1 36 34 37 2 37 35 37 1 38 36 38 2 39 36 39 1 40 39 40 1 41 39 41 1 42 4 42 1 43 5 43 1 44 5 44 1 45 5 45 1 46 6 46 1 47 7 47 1 48 9 48 1 49 9 49 1 50 9 50 1 51 10 51 1 52 10 52 1 53 10 53 1 54 12 54 1 55 13 55 1 56 14 56 1 57 16 57 1 58 16 58 1 59 16 59 1 60 17 60 1 61 17 61 1 62 17 62 1 63 19 63 1 64 19 64 1 65 20 65 1 66 20 66 1 67 21 67 1 68 22 68 1 69 23 69 1 70 24 70 1 71 25 71 1 72 25 72 1 73 29 73 1 74 30 74 1 75 31 75 1 76 32 76 1 77 33 77 1 78 33 78 1 79 33 79 1 80 34 80 1 81 35 81 1 82 37 82 1 83 39 83 1 84 40 84 1 85 40 85 1 86 41 86 1 87 41 87 1 88 41 88 1 @SUBSTRUCTURE 1 noname 1