@MOLECULE FDBD01251 94 97 0 0 0 SMALL USER_CHARGES @ATOM 1 O 4.7214 -1.4774 1.8958 O.3 1 UNK -0.3899 2 O1 8.6081 2.6623 -0.4629 O.2 1 UNK -0.2738 3 O2 7.7896 6.7640 0.0741 O.2 1 UNK -0.2526 4 O3 4.6832 -4.8068 -1.5074 O.2 1 UNK -0.2721 5 O4 1.6671 -4.3624 -1.3288 O.3 1 UNK -0.4822 6 N 6.4426 5.0022 0.3455 N.am 1 UNK -0.2738 7 N1 6.4265 2.0447 -0.4463 N.am 1 UNK -0.3105 8 N2 4.3637 -2.6886 -0.7521 N.am 1 UNK -0.3069 9 N3 6.3928 6.8817 1.7799 N.am 1 UNK -0.2992 10 C 6.7467 0.6481 -0.2106 C.3 1 UNK 0.0295 11 C1 7.0376 4.3717 -0.8227 C.3 1 UNK 0.1059 12 C2 5.4402 -0.1381 0.0088 C.3 1 UNK -0.0063 13 C3 5.6975 -1.4028 0.8533 C.3 1 UNK 0.0755 14 C4 6.1823 4.5295 -2.0974 C.3 1 UNK -0.0195 15 C5 5.6088 -2.6804 -0.0066 C.3 1 UNK 0.0531 16 C6 7.4999 0.0829 -1.4317 C.3 1 UNK -0.0091 17 C7 7.4248 2.9442 -0.5590 C.2 1 UNK 0.2341 18 C8 5.3693 4.3614 1.0901 C.3 1 UNK 0.0183 19 C9 5.3934 4.7786 2.5680 C.3 1 UNK -0.0214 20 C10 6.8172 -2.7856 -0.9566 C.3 1 UNK -0.0068 21 C11 6.8980 6.2258 0.7111 C.2 1 UNK 0.3028 22 C12 6.0930 6.0183 -2.4794 C.3 1 UNK -0.0605 23 C13 4.7611 3.9743 -1.8860 C.3 1 UNK -0.0605 24 C14 5.3186 6.3128 2.5761 C.3 1 UNK 0.0145 25 C15 8.8888 -0.4228 -1.0479 C.ar 1 UNK -0.0456 26 C16 8.0342 -3.3303 -0.2148 C.ar 1 UNK -0.0455 27 C17 4.0070 -3.7934 -1.4351 C.2 1 UNK 0.2510 28 C18 9.4767 -0.0702 0.1707 C.ar 1 UNK -0.0585 29 C19 9.5780 -1.2548 -1.9337 C.ar 1 UNK -0.0585 30 C20 8.3730 -2.8471 1.0522 C.ar 1 UNK -0.0585 31 C21 8.8180 -4.3193 -0.8144 C.ar 1 UNK -0.0585 32 C22 2.6752 -3.7243 -2.1257 C.3 1 UNK 0.1652 33 C23 10.7416 -0.5581 0.5079 C.ar 1 UNK -0.0615 34 C24 10.8368 -1.7561 -1.5923 C.ar 1 UNK -0.0615 35 C25 11.4183 -1.4083 -0.3703 C.ar 1 UNK -0.0617 36 C26 9.5009 -3.3403 1.7128 C.ar 1 UNK -0.0615 37 C27 9.9492 -4.8097 -0.1572 C.ar 1 UNK -0.0615 38 C28 10.2913 -4.3198 1.1060 C.ar 1 UNK -0.0617 39 C29 1.6001 -3.8981 -0.0135 C.ar 1 UNK 0.1270 40 C30 1.6679 -4.8129 1.0414 C.ar 1 UNK -0.0085 41 C31 1.4714 -2.5315 0.2615 C.ar 1 UNK -0.0085 42 C32 1.6473 -4.3651 2.3643 C.ar 1 UNK -0.0554 43 C33 1.4685 -2.0842 1.5853 C.ar 1 UNK -0.0554 44 C34 1.7703 -6.3080 0.7551 C.3 1 UNK -0.0362 45 C35 1.3286 -1.5067 -0.8600 C.3 1 UNK -0.0362 46 C36 1.5635 -2.9980 2.6376 C.ar 1 UNK -0.0610 47 H 4.7700 -0.6773 2.4421 H 1 UNK 0.2099 48 H1 5.4882 2.3325 -0.5232 H 1 UNK 0.1490 49 H2 3.7842 -1.8928 -0.7586 H 1 UNK 0.1492 50 H3 6.7599 7.7621 2.0236 H 1 UNK 0.1502 51 H4 7.3666 0.5574 0.6568 H 1 UNK 0.0502 52 H5 7.9446 4.9045 -1.0188 H 1 UNK 0.0600 53 H6 5.0402 -0.4258 -0.9410 H 1 UNK 0.0309 54 H7 4.7468 0.4877 0.5307 H 1 UNK 0.0309 55 H8 6.6840 -1.3371 1.2623 H 1 UNK 0.0612 56 H9 6.6510 3.9752 -2.8835 H 1 UNK 0.0318 57 H10 5.6270 -3.5324 0.6405 H 1 UNK 0.0527 58 H11 7.6015 0.8550 -2.1654 H 1 UNK 0.0331 59 H12 6.9384 -0.7407 -1.8206 H 1 UNK 0.0331 60 H13 5.4849 3.2996 1.0251 H 1 UNK 0.0466 61 H14 4.4347 4.6655 0.6671 H 1 UNK 0.0466 62 H15 6.2987 4.4481 3.0329 H 1 UNK 0.0295 63 H16 4.5806 4.3437 3.1113 H 1 UNK 0.0295 64 H17 7.0463 -1.8148 -1.3438 H 1 UNK 0.0332 65 H18 6.5718 -3.4531 -1.7561 H 1 UNK 0.0332 66 H19 5.6231 6.5623 -1.6868 H 1 UNK 0.0233 67 H20 5.5163 6.1229 -3.3746 H 1 UNK 0.0233 68 H21 7.0775 6.4044 -2.6423 H 1 UNK 0.0233 69 H22 4.2784 4.5191 -1.1017 H 1 UNK 0.0233 70 H23 4.8184 2.9398 -1.6187 H 1 UNK 0.0233 71 H24 4.1993 4.0783 -2.7907 H 1 UNK 0.0233 72 H25 4.3782 6.6211 2.1693 H 1 UNK 0.0463 73 H26 5.4168 6.6575 3.5843 H 1 UNK 0.0463 74 H27 8.9747 0.5523 0.8230 H 1 UNK 0.0620 75 H28 9.1561 -1.4999 -2.8430 H 1 UNK 0.0620 76 H29 7.7887 -2.1244 1.5007 H 1 UNK 0.0620 77 H30 8.5612 -4.6879 -1.7435 H 1 UNK 0.0620 78 H31 2.4089 -2.6991 -2.2771 H 1 UNK 0.0795 79 H32 2.7449 -4.2279 -3.0672 H 1 UNK 0.0795 80 H33 11.1759 -0.2907 1.4051 H 1 UNK 0.0618 81 H34 11.3367 -2.3828 -2.2422 H 1 UNK 0.0618 82 H35 12.3473 -1.7793 -0.1165 H 1 UNK 0.0618 83 H36 9.7500 -2.9816 2.6478 H 1 UNK 0.0618 84 H37 10.5323 -5.5340 -0.6048 H 1 UNK 0.0618 85 H38 11.1276 -4.6814 1.5906 H 1 UNK 0.0618 86 H39 1.6940 -5.0444 3.1398 H 1 UNK 0.0621 87 H40 1.3959 -1.0746 1.7864 H 1 UNK 0.0621 88 H41 1.7730 -6.4692 -0.3027 H 1 UNK 0.0279 89 H42 0.9334 -6.8127 1.1907 H 1 UNK 0.0279 90 H43 2.6764 -6.6906 1.1765 H 1 UNK 0.0279 91 H44 1.3494 -2.0074 -1.8054 H 1 UNK 0.0279 92 H45 2.1367 -0.8072 -0.8090 H 1 UNK 0.0279 93 H46 0.3996 -0.9869 -0.7520 H 1 UNK 0.0279 94 H47 1.5717 -2.6639 3.6140 H 1 UNK 0.0618 @BOND 1 17 2 2 2 21 3 2 3 27 4 2 4 32 5 1 5 5 39 1 6 6 18 1 7 6 21 am 8 7 17 am 9 27 8 am 10 21 9 am 11 9 24 1 12 10 7 1 13 12 10 1 14 10 16 1 15 11 6 1 16 11 14 1 17 17 11 1 18 13 1 1 19 13 12 1 20 15 13 1 21 14 22 1 22 14 23 1 23 8 15 1 24 15 20 1 25 16 25 1 26 18 19 1 27 19 24 1 28 20 26 1 29 25 28 ar 30 25 29 ar 31 26 30 ar 32 26 31 ar 33 27 32 1 34 28 33 ar 35 29 34 ar 36 30 36 ar 37 31 37 ar 38 33 35 ar 39 34 35 ar 40 36 38 ar 41 37 38 ar 42 39 40 ar 43 39 41 ar 44 40 42 ar 45 40 44 1 46 41 43 ar 47 41 45 1 48 42 46 ar 49 43 46 ar 50 1 47 1 51 7 48 1 52 8 49 1 53 9 50 1 54 10 51 1 55 11 52 1 56 12 53 1 57 12 54 1 58 13 55 1 59 14 56 1 60 15 57 1 61 16 58 1 62 16 59 1 63 18 60 1 64 18 61 1 65 19 62 1 66 19 63 1 67 20 64 1 68 20 65 1 69 22 66 1 70 22 67 1 71 22 68 1 72 23 69 1 73 23 70 1 74 23 71 1 75 24 72 1 76 24 73 1 77 28 74 1 78 29 75 1 79 30 76 1 80 31 77 1 81 32 78 1 82 32 79 1 83 33 80 1 84 34 81 1 85 35 82 1 86 36 83 1 87 37 84 1 88 38 85 1 89 42 86 1 90 43 87 1 91 44 88 1 92 44 89 1 93 44 90 1 94 45 91 1 95 45 92 1 96 45 93 1 97 46 94 1