@MOLECULE FDBD00136 81 84 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6269 1.7846 0.3434 O.2 1 UNK -0.2746 2 O1 -2.6187 -2.0275 -2.3778 O.2 1 UNK -0.2522 3 N 1.3871 2.4402 -0.2463 N.4 1 UNK 0.2410 4 N1 5.7494 -1.4082 1.3123 N.4 1 UNK 0.2296 5 N2 -2.7716 -0.1880 -0.9181 N.am 1 UNK -0.2255 6 N3 -1.8087 0.0050 -3.0786 N.am 1 UNK -0.2992 7 N4 -5.6805 -0.6148 2.3193 N.4 1 UNK 0.2309 8 C 1.6161 -0.0634 -0.3681 C.3 1 UNK 0.0063 9 C1 2.1288 1.2819 0.3113 C.3 1 UNK -0.0169 10 C2 0.1014 -0.2093 -0.1733 C.3 1 UNK -0.0288 11 C3 -0.6265 1.0399 -0.6610 C.3 1 UNK 0.0765 12 C4 3.6916 1.4546 0.1863 C.3 1 UNK -0.0013 13 C5 -0.0605 2.3016 -0.0103 C.3 1 UNK -0.0200 14 C6 2.4033 -1.2639 0.1300 C.3 1 UNK -0.0247 15 C7 3.7183 -1.0260 0.5490 C.3 1 UNK 0.0131 16 C8 4.3938 0.2088 0.6066 C.3 1 UNK 0.0124 17 C9 1.8371 3.7230 0.3023 C.3 1 UNK -0.0130 18 C10 -2.0926 0.9245 -0.3626 C.2 1 UNK 0.2312 19 C11 4.5627 -2.0287 0.9869 C.3 1 UNK -0.0190 20 C12 1.9856 -2.6010 0.1465 C.3 1 UNK -0.0491 21 C13 5.6578 -0.0506 1.0822 C.3 1 UNK -0.0299 22 C14 4.1489 -3.3593 1.0289 C.3 1 UNK -0.0094 23 C15 2.8401 -3.6218 0.5940 C.3 1 UNK -0.0477 24 C16 1.1329 4.8766 -0.3431 C.2 1 UNK -0.0465 25 C17 -3.9090 -0.6876 -0.1374 C.3 1 UNK 0.0286 26 C18 -2.4284 -0.8308 -2.1471 C.2 1 UNK 0.3085 27 C19 -3.5030 -1.1445 1.2625 C.3 1 UNK 0.0038 28 C20 0.3678 5.7514 0.3196 C.2 1 UNK -0.0977 29 C21 -4.6647 -1.6427 2.1271 C.3 1 UNK -0.0309 30 C22 -1.3546 -0.4768 -4.3632 C.3 1 UNK 0.0102 31 C23 -5.1112 0.5529 2.9946 C.3 1 UNK -0.0433 32 C24 -6.8104 -1.1432 3.0860 C.3 1 UNK -0.0433 33 C25 -1.6553 -1.9568 -4.5019 C.3 1 UNK -0.0495 34 H 1.5806 2.4396 -1.2478 H 1 UNK 0.2040 35 H1 6.5000 -1.7966 0.7412 H 1 UNK 0.2016 36 H2 5.9461 -1.5650 2.3008 H 1 UNK 0.2016 37 H3 -1.6768 0.9541 -2.8526 H 1 UNK 0.1502 38 H4 -6.0183 -0.3259 1.4012 H 1 UNK 0.2028 39 H5 1.7922 -0.0155 -1.4224 H 1 UNK 0.0358 40 H6 1.9276 1.2285 1.3609 H 1 UNK 0.0854 41 H7 -0.1070 -0.3542 0.8662 H 1 UNK 0.0279 42 H8 -0.2395 -1.0502 -0.7403 H 1 UNK 0.0279 43 H9 -0.4814 1.1183 -1.7182 H 1 UNK 0.0447 44 H10 4.0068 2.2637 0.8116 H 1 UNK 0.0324 45 H11 3.9348 1.6590 -0.8354 H 1 UNK 0.0324 46 H12 -0.5606 3.1551 -0.4181 H 1 UNK 0.0822 47 H13 -0.2186 2.2293 1.0455 H 1 UNK 0.0822 48 H14 1.3443 -1.3111 0.2753 H 1 UNK 0.0310 49 H15 2.7268 -0.9030 0.1659 H 1 UNK 0.0363 50 H16 4.5386 1.2637 0.5010 H 1 UNK 0.0359 51 H17 2.8895 3.8217 0.1360 H 1 UNK 0.0861 52 H18 1.6123 3.7367 1.3483 H 1 UNK 0.0861 53 H19 4.7782 -3.0504 1.2205 H 1 UNK 0.0853 54 H20 1.7178 -2.8481 -0.8595 H 1 UNK 0.0268 55 H21 1.2157 -2.5971 0.8895 H 1 UNK 0.0268 56 H22 6.3876 0.2463 0.3582 H 1 UNK 0.0817 57 H23 5.8379 0.4953 1.9847 H 1 UNK 0.0817 58 H24 4.2277 -3.6925 2.0426 H 1 UNK 0.0320 59 H25 4.7851 -3.8758 0.3409 H 1 UNK 0.0320 60 H26 2.9271 -4.3159 -0.2156 H 1 UNK 0.0267 61 H27 2.3615 -3.9350 1.4983 H 1 UNK 0.0267 62 H28 1.2447 5.0045 -1.3610 H 1 UNK 0.0619 63 H29 -4.3435 -1.5164 -0.6562 H 1 UNK 0.0472 64 H30 -4.6057 0.1170 -0.0271 H 1 UNK 0.0472 65 H31 -3.0429 -0.3187 1.7638 H 1 UNK 0.0332 66 H32 -2.8409 -1.9750 1.1326 H 1 UNK 0.0332 67 H33 0.2349 5.6526 1.3382 H 1 UNK 0.0534 68 H34 -0.0895 6.5250 -0.1878 H 1 UNK 0.0534 69 H35 -5.1141 -2.4877 1.6487 H 1 UNK 0.0815 70 H36 -4.2736 -1.9055 3.0878 H 1 UNK 0.0815 71 H37 -0.2993 -0.3209 -4.4465 H 1 UNK 0.0460 72 H38 -1.8643 0.0577 -5.1374 H 1 UNK 0.0460 73 H39 -4.7517 0.2661 3.9607 H 1 UNK 0.0777 74 H40 -5.8648 1.3047 3.1032 H 1 UNK 0.0777 75 H41 -4.3011 0.9412 2.4134 H 1 UNK 0.0777 76 H42 -6.4722 -1.4512 4.0533 H 1 UNK 0.0777 77 H43 -7.2297 -1.9821 2.5710 H 1 UNK 0.0777 78 H44 -7.5550 -0.3824 3.1940 H 1 UNK 0.0777 79 H45 -1.1483 -2.4976 -3.7303 H 1 UNK 0.0245 80 H46 -1.3199 -2.3008 -5.4580 H 1 UNK 0.0245 81 H47 -2.7098 -2.1162 -4.4153 H 1 UNK 0.0245 @BOND 1 1 18 2 2 2 26 2 3 3 9 1 4 3 13 1 5 3 17 1 6 4 19 1 7 4 21 1 8 5 18 am 9 5 25 1 10 5 26 am 11 6 26 am 12 6 30 1 13 7 29 1 14 7 31 1 15 7 32 1 16 8 9 1 17 8 10 1 18 8 14 1 19 9 12 1 20 10 11 1 21 11 13 1 22 11 18 1 23 12 16 1 24 14 15 1 25 14 20 1 26 15 16 1 27 15 19 1 28 16 21 1 29 17 24 1 30 19 22 1 31 20 23 1 32 22 23 1 33 24 28 2 34 25 27 1 35 27 29 1 36 30 33 1 37 3 34 1 38 4 35 1 39 4 36 1 40 6 37 1 41 7 38 1 42 8 39 1 43 9 40 1 44 10 41 1 45 10 42 1 46 11 43 1 47 12 44 1 48 12 45 1 49 13 46 1 50 13 47 1 51 14 48 1 52 15 49 1 53 16 50 1 54 17 51 1 55 17 52 1 56 19 53 1 57 20 54 1 58 20 55 1 59 21 56 1 60 21 57 1 61 22 58 1 62 22 59 1 63 23 60 1 64 23 61 1 65 24 62 1 66 25 63 1 67 25 64 1 68 27 65 1 69 27 66 1 70 28 67 1 71 28 68 1 72 29 69 1 73 29 70 1 74 30 71 1 75 30 72 1 76 31 73 1 77 31 74 1 78 31 75 1 79 32 76 1 80 32 77 1 81 32 78 1 82 33 79 1 83 33 80 1 84 33 81 1