@MOLECULE FDBD00029 98 99 0 0 0 SMALL GASTEIGER @ATOM 1 O 12.7495 2.9245 -2.1525 O.3 1 UNK -0.3877 2 O1 -14.9659 -0.5872 -0.7537 O.3 1 UNK -0.3914 3 C 11.7528 1.0022 0.9326 C.3 1 UNK -0.0223 4 C1 11.1332 -0.1448 0.0579 C.3 1 UNK 0.0035 5 C2 12.0155 2.2351 0.0381 C.3 1 UNK -0.0172 6 C3 12.9325 1.9264 -1.1515 C.3 1 UNK 0.0741 7 C4 11.9017 -0.3660 -1.2393 C.2 1 UNK -0.0668 8 C5 -11.2140 -1.1667 -0.7248 C.3 1 UNK -0.0076 9 C6 13.0756 0.5159 1.5743 C.3 1 UNK -0.0589 10 C7 10.8200 1.4122 2.0927 C.3 1 UNK -0.0589 11 C8 -12.7009 -1.3054 -1.1454 C.3 1 UNK -0.0174 12 C9 12.6979 0.5803 -1.7700 C.2 1 UNK -0.0563 13 C10 -13.6203 -0.4226 -0.3167 C.3 1 UNK 0.0597 14 C11 -10.8178 0.3142 -0.5176 C.2 1 UNK -0.0426 15 C12 9.6770 0.0764 -0.2602 C.2 1 UNK -0.0762 16 C13 -13.2296 1.0387 -0.4913 C.3 1 UNK -0.0053 17 C14 -11.7398 1.3066 -0.4398 C.2 1 UNK -0.0665 18 C15 -10.3878 -1.8392 -1.8481 C.3 1 UNK -0.0557 19 C16 -10.9894 -1.9513 0.5880 C.3 1 UNK -0.0557 20 C17 11.7423 -1.7085 -1.8984 C.3 1 UNK -0.0431 21 C18 8.6972 -0.7498 0.1403 C.2 1 UNK -0.0622 22 C19 -9.3928 0.5702 -0.3856 C.2 1 UNK -0.0579 23 C20 -11.4407 2.7807 -0.2917 C.3 1 UNK -0.0431 24 C21 7.2624 -0.6073 -0.1251 C.2 1 UNK -0.0507 25 C22 -8.8801 1.4366 0.5005 C.2 1 UNK -0.0586 26 C23 6.8271 0.5861 -0.9393 C.3 1 UNK -0.0397 27 C24 -7.4624 1.7320 0.6410 C.2 1 UNK -0.0504 28 C25 6.4255 -1.5475 0.3646 C.2 1 UNK -0.0588 29 C26 -7.1688 3.1836 0.9138 C.3 1 UNK -0.0397 30 C27 -6.4628 0.8308 0.5710 C.2 1 UNK -0.0588 31 C28 4.9839 -1.6031 0.2297 C.2 1 UNK -0.0613 32 C29 -5.0376 1.0548 0.7012 C.2 1 UNK -0.0613 33 C30 4.2391 -2.5883 0.7586 C.2 1 UNK -0.0588 34 C31 2.7884 -2.6674 0.6563 C.2 1 UNK -0.0504 35 C32 -4.0431 0.1534 0.6309 C.2 1 UNK -0.0588 36 C33 -2.6046 0.3726 0.7612 C.2 1 UNK -0.0504 37 C34 2.2761 -4.0584 0.3905 C.3 1 UNK -0.0397 38 C35 1.9368 -1.6269 0.7584 C.2 1 UNK -0.0588 39 C36 -1.7295 -0.6483 0.6646 C.2 1 UNK -0.0588 40 C37 -2.2514 1.8082 1.0477 C.3 1 UNK -0.0397 41 C38 0.4911 -1.6708 0.6616 C.2 1 UNK -0.0615 42 C39 -0.2866 -0.5822 0.7754 C.2 1 UNK -0.0615 43 H 12.8984 3.8015 -1.7657 H 1 UNK 0.2102 44 H1 -15.2290 -1.5149 -0.6481 H 1 UNK 0.2098 45 H2 11.2140 -1.0230 0.6638 H 1 UNK 0.0393 46 H3 12.4737 2.9971 0.6334 H 1 UNK 0.0299 47 H4 11.0728 2.5509 -0.3574 H 1 UNK 0.0299 48 H5 13.9314 1.9218 -0.7681 H 1 UNK 0.0638 49 H6 13.7574 0.2195 0.8048 H 1 UNK 0.0235 50 H7 12.8760 -0.3178 2.2146 H 1 UNK 0.0235 51 H8 13.5073 1.3100 2.1469 H 1 UNK 0.0235 52 H9 9.8880 1.7571 1.6961 H 1 UNK 0.0235 53 H10 11.2784 2.1957 2.6591 H 1 UNK 0.0235 54 H11 10.6471 0.5679 2.7268 H 1 UNK 0.0235 55 H12 -12.9997 -2.3253 -1.0215 H 1 UNK 0.0298 56 H13 -12.7824 -0.9953 -2.1662 H 1 UNK 0.0298 57 H14 13.1772 0.3663 -2.6585 H 1 UNK 0.0597 58 H15 -13.5315 -0.7030 0.7121 H 1 UNK 0.0596 59 H16 9.4190 0.9071 -0.8155 H 1 UNK 0.0578 60 H17 -13.6969 1.6039 0.2879 H 1 UNK 0.0335 61 H18 -13.5538 1.3230 -1.4706 H 1 UNK 0.0335 62 H19 -10.5328 -1.3069 -2.7649 H 1 UNK 0.0238 63 H20 -10.7092 -2.8526 -1.9693 H 1 UNK 0.0238 64 H21 -9.3504 -1.8229 -1.5864 H 1 UNK 0.0238 65 H22 -11.5547 -1.4982 1.3755 H 1 UNK 0.0238 66 H23 -9.9497 -1.9346 0.8401 H 1 UNK 0.0238 67 H24 -11.3084 -2.9642 0.4572 H 1 UNK 0.0238 68 H25 11.0716 -2.3112 -1.3224 H 1 UNK 0.0275 69 H26 12.6950 -2.1921 -1.9578 H 1 UNK 0.0275 70 H27 11.3469 -1.5773 -2.8840 H 1 UNK 0.0275 71 H28 8.9846 -1.5722 0.6935 H 1 UNK 0.0617 72 H29 -8.7435 0.0599 -1.0045 H 1 UNK 0.0621 73 H30 -10.3814 2.9282 -0.2593 H 1 UNK 0.0275 74 H31 -11.8794 3.1444 0.6139 H 1 UNK 0.0275 75 H32 -11.8496 3.3131 -1.1249 H 1 UNK 0.0275 76 H33 -9.5371 1.9281 1.1264 H 1 UNK 0.0620 77 H34 7.6840 1.1712 -1.2008 H 1 UNK 0.0278 78 H35 6.1500 1.1825 -0.3641 H 1 UNK 0.0278 79 H36 6.3386 0.2510 -1.8303 H 1 UNK 0.0278 80 H37 6.8637 -2.3155 0.8967 H 1 UNK 0.0620 81 H38 -8.0852 3.7357 0.9311 H 1 UNK 0.0278 82 H39 -6.5341 3.5699 0.1438 H 1 UNK 0.0278 83 H40 -6.6784 3.2766 1.8603 H 1 UNK 0.0278 84 H41 -6.7501 -0.1460 0.4027 H 1 UNK 0.0620 85 H42 4.5083 -0.8529 -0.2958 H 1 UNK 0.0618 86 H43 -4.7490 2.0312 0.8694 H 1 UNK 0.0618 87 H44 4.7274 -3.3390 1.2715 H 1 UNK 0.0620 88 H45 -4.3341 -0.8223 0.4627 H 1 UNK 0.0620 89 H46 3.1002 -4.7393 0.3446 H 1 UNK 0.0278 90 H47 1.7494 -4.0726 -0.5408 H 1 UNK 0.0278 91 H48 1.6147 -4.3516 1.1788 H 1 UNK 0.0278 92 H49 2.3596 -0.7000 0.9231 H 1 UNK 0.0620 93 H50 -2.1330 -1.5824 0.4923 H 1 UNK 0.0620 94 H51 -3.1439 2.3981 1.0667 H 1 UNK 0.0278 95 H52 -1.5982 2.1742 0.2833 H 1 UNK 0.0278 96 H53 -1.7612 1.8724 1.9966 H 1 UNK 0.0278 97 H54 0.0376 -2.5831 0.4972 H 1 UNK 0.0618 98 H55 0.1587 0.3327 0.9477 H 1 UNK 0.0618 @BOND 1 1 6 1 2 2 13 1 3 3 4 1 4 3 5 1 5 3 9 1 6 3 10 1 7 4 7 1 8 4 15 1 9 5 6 1 10 6 12 1 11 7 12 2 12 7 20 1 13 8 11 1 14 8 14 1 15 8 18 1 16 8 19 1 17 11 13 1 18 13 16 1 19 14 17 2 20 14 22 1 21 15 21 2 22 16 17 1 23 17 23 1 24 21 24 1 25 22 25 2 26 24 26 1 27 24 28 2 28 25 27 1 29 27 29 1 30 27 30 2 31 28 31 1 32 30 32 1 33 31 33 2 34 32 35 2 35 33 34 1 36 34 37 1 37 34 38 2 38 35 36 1 39 36 39 2 40 36 40 1 41 38 41 1 42 39 42 1 43 41 42 2 44 1 43 1 45 2 44 1 46 4 45 1 47 5 46 1 48 5 47 1 49 6 48 1 50 9 49 1 51 9 50 1 52 9 51 1 53 10 52 1 54 10 53 1 55 10 54 1 56 11 55 1 57 11 56 1 58 12 57 1 59 13 58 1 60 15 59 1 61 16 60 1 62 16 61 1 63 18 62 1 64 18 63 1 65 18 64 1 66 19 65 1 67 19 66 1 68 19 67 1 69 20 68 1 70 20 69 1 71 20 70 1 72 21 71 1 73 22 72 1 74 23 73 1 75 23 74 1 76 23 75 1 77 25 76 1 78 26 77 1 79 26 78 1 80 26 79 1 81 28 80 1 82 29 81 1 83 29 82 1 84 29 83 1 85 30 84 1 86 31 85 1 87 32 86 1 88 33 87 1 89 35 88 1 90 37 89 1 91 37 90 1 92 37 91 1 93 38 92 1 94 39 93 1 95 40 94 1 96 40 95 1 97 40 96 1 98 41 97 1 99 42 98 1