@MOLECULE FDBD01281 99 101 0 0 0 SMALL USER_CHARGES @ATOM 1 S 2.8130 -0.5330 2.2555 S.O2 1 UNK -0.0209 2 O 3.3946 -0.7917 -0.9855 O.3 1 UNK -0.4592 3 O1 2.9680 -0.2391 3.6667 O.2 1 UNK -0.1738 4 O2 3.4521 0.3474 1.2982 O.2 1 UNK -0.1738 5 O3 2.2543 -2.7264 -1.2131 O.2 1 UNK -0.2487 6 O4 5.5590 -2.2624 -1.6391 O.2 1 UNK -0.2682 7 O5 9.4021 -0.6110 0.2516 O.2 1 UNK -0.4467 8 O6 5.6395 2.9698 0.2388 O.2 1 UNK -0.2708 9 O7 12.0662 -1.9056 -1.7419 O.2 1 UNK -0.2968 10 O8 12.1433 -0.2717 1.4092 O.3 1 UNK -0.3873 11 N 5.2323 -2.1030 0.5919 N.am 1 UNK -0.2810 12 N1 -0.2773 -2.5704 1.3085 N.4 1 UNK 0.2360 13 N2 8.1337 -1.1603 -1.5515 N.ar 1 UNK -0.2083 14 N3 7.5258 1.7534 0.0049 N.am 1 UNK -0.3083 15 C 3.3914 -2.2280 1.9803 C.3 1 UNK 0.1073 16 C1 3.8560 -2.5745 0.5424 C.3 1 UNK 0.1454 17 C2 4.6855 -2.3476 2.8102 C.3 1 UNK -0.0125 18 C3 5.7991 -1.8125 1.8923 C.3 1 UNK 0.0178 19 C4 1.0382 -0.5820 1.9371 C.3 1 UNK 0.1059 20 C5 3.0725 -2.0359 -0.6265 C.2 1 UNK 0.3300 21 C6 5.9783 -1.9663 -0.5314 C.2 1 UNK 0.2688 22 C7 0.6568 -1.5522 0.8083 C.3 1 UNK -0.0121 23 C8 2.7855 -0.3567 -2.2115 C.3 1 UNK 0.1114 24 C9 1.3965 0.2814 -1.9837 C.3 1 UNK -0.0089 25 C10 3.7521 0.6590 -2.8595 C.3 1 UNK 0.0121 26 C11 7.3885 -1.4235 -0.4735 C.ar 1 UNK 0.1637 27 C12 -0.2608 -3.7273 0.4006 C.3 1 UNK -0.0348 28 C13 -1.6321 -2.0000 1.3604 C.3 1 UNK -0.0348 29 C14 0.2847 -0.7828 -1.9501 C.3 1 UNK -0.0593 30 C15 1.3671 1.1570 -0.7164 C.3 1 UNK -0.0593 31 C16 3.0863 1.4565 -3.9977 C.3 1 UNK -0.0556 32 C17 4.3755 1.5647 -1.8369 C.2 1 UNK -0.0728 33 C18 8.1691 -1.0922 0.6322 C.ar 1 UNK 0.1245 34 C19 0.9460 -4.6280 0.7239 C.3 1 UNK -0.0245 35 C20 -2.5369 -2.8737 2.2499 C.3 1 UNK -0.0245 36 C21 9.3059 -0.6722 -1.1171 C.ar 1 UNK 0.2032 37 C22 5.5875 1.2785 -1.3545 C.2 1 UNK -0.0034 38 C23 10.4088 -0.2347 -2.0747 C.3 1 UNK 0.0824 39 C24 6.2540 2.0676 -0.3083 C.2 1 UNK 0.2368 40 C25 11.7362 -0.7411 -1.5894 C.2 1 UNK 0.1450 41 C26 12.6433 0.2454 -0.9130 C.3 1 UNK 0.0360 42 C27 12.0040 0.7317 0.4005 C.3 1 UNK 0.0805 43 C28 8.1969 2.5005 1.0520 C.3 1 UNK 0.0305 44 C29 12.6726 1.9996 0.8464 C.2 1 UNK -0.0526 45 C30 9.6745 2.2492 0.9843 C.2 1 UNK -0.0668 46 C31 12.0150 3.1057 1.2110 C.2 1 UNK -0.0522 47 C32 10.5457 3.2289 1.2374 C.2 1 UNK -0.0615 48 C33 12.8256 4.3003 1.6209 C.3 1 UNK -0.0399 49 H 11.7095 -1.0880 1.1153 H 1 UNK 0.2102 50 H1 0.0007 -2.8685 2.2435 H 1 UNK 0.2034 51 H2 7.9928 1.0280 -0.4694 H 1 UNK 0.1493 52 H3 2.5666 -2.8663 2.2192 H 1 UNK 0.0561 53 H4 3.7116 -3.6131 0.3292 H 1 UNK 0.0636 54 H5 4.8717 -3.3684 3.0714 H 1 UNK 0.0299 55 H6 4.6254 -1.8021 3.7288 H 1 UNK 0.0299 56 H7 5.9541 -0.7628 2.0300 H 1 UNK 0.0465 57 H8 6.7636 -2.2427 2.0643 H 1 UNK 0.0465 58 H9 0.7132 0.4008 1.6662 H 1 UNK 0.0553 59 H10 0.5624 -0.9282 2.8308 H 1 UNK 0.0553 60 H11 0.1920 -1.0057 0.0144 H 1 UNK 0.0830 61 H12 1.5414 -2.0358 0.4498 H 1 UNK 0.0830 62 H13 2.6197 -1.1994 -2.8497 H 1 UNK 0.0742 63 H14 1.2079 0.9234 -2.8187 H 1 UNK 0.0331 64 H15 4.5417 0.0900 -3.3042 H 1 UNK 0.0376 65 H16 -0.1872 -3.3843 -0.6103 H 1 UNK 0.0812 66 H17 -1.1634 -4.2879 0.5267 H 1 UNK 0.0812 67 H18 -2.0385 -1.9611 0.3713 H 1 UNK 0.0812 68 H19 -1.5826 -1.0132 1.7711 H 1 UNK 0.0812 69 H20 0.4467 -1.4419 -1.1229 H 1 UNK 0.0233 70 H21 0.3001 -1.3436 -2.8612 H 1 UNK 0.0233 71 H22 -0.6655 -0.3027 -1.8428 H 1 UNK 0.0233 72 H23 1.5526 0.5470 0.1429 H 1 UNK 0.0233 73 H24 0.4067 1.6197 -0.6248 H 1 UNK 0.0233 74 H25 2.1216 1.9124 -0.7872 H 1 UNK 0.0233 75 H26 2.2857 2.0446 -3.6002 H 1 UNK 0.0237 76 H27 2.7011 0.7785 -4.7304 H 1 UNK 0.0237 77 H28 3.8098 2.1001 -4.4529 H 1 UNK 0.0237 78 H29 3.8707 2.4029 -1.5090 H 1 UNK 0.0577 79 H30 7.8622 -1.1945 1.6122 H 1 UNK 0.1054 80 H31 1.8507 -4.0706 0.5988 H 1 UNK 0.0281 81 H32 0.9508 -5.4689 0.0623 H 1 UNK 0.0281 82 H33 0.8748 -4.9702 1.7352 H 1 UNK 0.0281 83 H34 -2.5896 -3.8620 1.8432 H 1 UNK 0.0281 84 H35 -3.5187 -2.4498 2.2853 H 1 UNK 0.0281 85 H36 -2.1308 -2.9162 3.2389 H 1 UNK 0.0281 86 H37 6.0835 0.4584 -1.7371 H 1 UNK 0.0666 87 H38 10.4330 0.8339 -2.1238 H 1 UNK 0.0437 88 H39 10.2119 -0.6366 -3.0466 H 1 UNK 0.0437 89 H40 12.8031 1.0820 -1.5606 H 1 UNK 0.0370 90 H41 13.5779 -0.2279 -0.6953 H 1 UNK 0.0370 91 H42 10.9633 0.9198 0.2381 H 1 UNK 0.0642 92 H43 7.8262 2.1877 2.0057 H 1 UNK 0.0506 93 H44 8.0085 3.5453 0.9186 H 1 UNK 0.0506 94 H45 13.7041 2.0190 0.8733 H 1 UNK 0.0600 95 H46 10.0214 1.3086 0.7394 H 1 UNK 0.0588 96 H47 10.1560 4.1551 1.4725 H 1 UNK 0.0618 97 H48 13.8672 4.0651 1.5525 H 1 UNK 0.0277 98 H49 12.5853 4.5654 2.6293 H 1 UNK 0.0277 99 H50 12.6023 5.1222 0.9732 H 1 UNK 0.0277 @BOND 1 1 3 2 2 1 4 2 3 15 1 1 4 1 19 1 5 20 2 1 6 2 23 1 7 20 5 2 8 21 6 2 9 7 33 ar 10 36 7 ar 11 39 8 2 12 40 9 2 13 11 16 1 14 11 18 1 15 21 11 am 16 22 12 1 17 12 27 1 18 12 28 1 19 13 26 ar 20 36 13 ar 21 39 14 am 22 14 43 1 23 16 15 1 24 17 15 1 25 16 20 1 26 18 17 1 27 19 22 1 28 26 21 1 29 23 24 1 30 23 25 1 31 24 29 1 32 24 30 1 33 25 31 1 34 25 32 1 35 26 33 ar 36 27 34 1 37 28 35 1 38 32 37 2 39 38 36 1 40 37 39 1 41 38 40 1 42 40 41 1 43 41 42 1 44 42 10 1 45 42 44 1 46 43 45 1 47 44 46 2 48 45 47 2 49 46 47 1 50 46 48 1 51 10 49 1 52 12 50 1 53 14 51 1 54 15 52 1 55 16 53 1 56 17 54 1 57 17 55 1 58 18 56 1 59 18 57 1 60 19 58 1 61 19 59 1 62 22 60 1 63 22 61 1 64 23 62 1 65 24 63 1 66 25 64 1 67 27 65 1 68 27 66 1 69 28 67 1 70 28 68 1 71 29 69 1 72 29 70 1 73 29 71 1 74 30 72 1 75 30 73 1 76 30 74 1 77 31 75 1 78 31 76 1 79 31 77 1 80 32 78 1 81 33 79 1 82 34 80 1 83 34 81 1 84 34 82 1 85 35 83 1 86 35 84 1 87 35 85 1 88 37 86 1 89 38 87 1 90 38 88 1 91 41 89 1 92 41 90 1 93 42 91 1 94 43 92 1 95 43 93 1 96 44 94 1 97 45 95 1 98 47 96 1 99 48 97 1 100 48 98 1 101 48 99 1