@MOLECULE tcmdc-134129 79 83 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5176 -2.6915 0.2099 C.ar 1 UNL1111111111 0.1299 2 C 2.2872 -2.1130 0.5591 C.ar 1 UNL1111111111 -0.2275 3 C 2.2935 -0.7544 0.7888 C.ar 1 UNL1111111111 -0.0474 4 C 3.4544 0.0302 0.6792 C.ar 1 UNL1111111111 -0.2471 5 C 4.6701 -0.5349 0.3040 C.ar 1 UNL1111111111 0.2556 6 C 4.7243 -1.9282 0.0667 C.ar 1 UNL1111111111 -0.1245 7 C 1.0416 -0.0223 1.1377 C.2 1 UNL1111111111 0.5941 8 N 0.1486 0.1138 0.0846 N.am 1 UNL1111111111 -0.5979 9 O 0.8010 0.4481 2.2283 O.2 1 UNL1111111111 -0.5063 10 C -0.9396 1.0833 0.1866 C.3 1 UNL1111111111 0.0414 11 C -0.6773 2.3078 -0.7307 C.3 1 UNL1111111111 -0.3327 12 C -2.2622 0.3624 -0.1824 C.3 1 UNL1111111111 0.1064 13 O -2.2436 -0.0908 -1.5145 O.3 1 UNL1111111111 -0.5533 14 C 0.7554 2.7456 -0.6488 C.ar 1 UNL1111111111 0.0208 15 C -3.4810 1.2736 0.0580 C.3 1 UNL1111111111 -0.1739 16 N -4.6764 0.4108 0.1728 N.3 1 UNL1111111111 -0.5294 17 C -5.9199 1.2145 0.2385 C.3 1 UNL1111111111 -0.1279 18 C 1.5804 2.6425 -1.7705 C.ar 1 UNL1111111111 -0.1856 19 C 2.9208 3.0151 -1.6878 C.ar 1 UNL1111111111 -0.1416 20 C 3.4407 3.4911 -0.4866 C.ar 1 UNL1111111111 -0.1622 21 C 2.6184 3.5927 0.6351 C.ar 1 UNL1111111111 -0.1182 22 C 1.2775 3.2268 0.5544 C.ar 1 UNL1111111111 -0.1655 23 N 3.8307 -4.0257 -0.0319 N.ar 1 UNL1111111111 -0.2732 24 C 7.5811 1.3295 -1.0874 C.3 1 UNL1111111111 -0.2824 25 C 7.2318 2.1789 0.1414 C.3 1 UNL1111111111 -0.3565 26 C 6.0132 1.5173 0.7606 C.2 1 UNL1111111111 0.5964 27 N 5.8089 0.2748 0.1537 N.am 1 UNL1111111111 -0.4807 28 C 6.8075 0.0006 -0.8990 C.3 1 UNL1111111111 -0.0612 29 O 5.3366 1.9674 1.6492 O.2 1 UNL1111111111 -0.4888 30 C 5.1848 -4.1189 -0.3500 C.ar 1 UNL1111111111 -0.0324 31 C 5.7569 -2.8592 -0.2804 C.ar 1 UNL1111111111 -0.2523 32 C 2.1066 -5.1279 -1.4077 C.3 1 UNL1111111111 -0.4671 33 C 2.8723 -5.1194 -0.0807 C.3 1 UNL1111111111 -0.0549 34 C -9.3818 -0.2550 -0.1952 C.ar 1 UNL1111111111 0.2600 35 C -9.3405 -1.3807 0.6255 C.ar 1 UNL1111111111 -0.3084 36 C -8.1585 -1.6564 1.3142 C.ar 1 UNL1111111111 -0.0749 37 C -7.0516 -0.8256 1.1866 C.ar 1 UNL1111111111 -0.2199 38 C -7.1103 0.2982 0.3548 C.ar 1 UNL1111111111 0.0524 39 C -8.2739 0.5939 -0.3448 C.ar 1 UNL1111111111 -0.2889 40 O -10.4539 0.1517 -0.9284 O.3 1 UNL1111111111 -0.3195 41 C -11.6352 -0.6320 -0.8407 C.3 1 UNL1111111111 -0.2022 42 H 1.3865 -2.7095 0.6493 H 1 UNL1111111111 0.1699 43 H 3.3845 1.1021 0.8981 H 1 UNL1111111111 0.2054 44 H 6.7875 -2.6286 -0.4305 H 1 UNL1111111111 0.1595 45 H 0.3564 -0.2391 -0.8363 H 1 UNL1111111111 0.3204 46 H -1.0093 1.4361 1.2565 H 1 UNL1111111111 0.1812 47 H -0.9478 2.0709 -1.7775 H 1 UNL1111111111 0.1408 48 H -1.3443 3.1410 -0.4307 H 1 UNL1111111111 0.1548 49 H -2.3512 -0.5986 0.3860 H 1 UNL1111111111 0.1797 50 H -2.2192 0.6482 -2.1526 H 1 UNL1111111111 0.3077 51 H -3.3679 1.8241 1.0199 H 1 UNL1111111111 0.1556 52 H -3.5616 2.0342 -0.7465 H 1 UNL1111111111 0.1165 53 H 1.1850 2.2650 -2.7094 H 1 UNL1111111111 0.1448 54 H 0.6459 3.2882 1.4397 H 1 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UNL1111111111 0.1340 74 H -12.0231 -0.6424 0.1825 H 1 UNL1111111111 0.1337 75 H -12.3218 -0.0913 -1.5064 H 1 UNL1111111111 0.1522 76 H 7.2743 1.8337 -2.0199 H 1 UNL1111111111 0.1483 77 H 8.6640 1.1528 -1.1730 H 1 UNL1111111111 0.1457 78 H 6.3123 -0.3324 -1.8333 H 1 UNL1111111111 0.1474 79 H 7.4906 -0.8103 -0.5654 H 1 UNL1111111111 0.1434 @BOND 1 1 2 ar 2 1 6 ar 3 1 23 ar 4 2 3 ar 5 2 42 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 43 1 10 5 6 ar 11 5 27 1 12 6 31 ar 13 7 8 am 14 7 9 2 15 8 10 1 16 8 45 1 17 10 11 1 18 10 12 1 19 10 46 1 20 11 14 1 21 11 47 1 22 11 48 1 23 12 13 1 24 12 15 1 25 12 49 1 26 13 50 1 27 14 18 ar 28 14 22 ar 29 15 16 1 30 15 51 1 31 15 52 1 32 16 17 1 33 16 55 1 34 17 38 1 35 17 56 1 36 17 57 1 37 18 19 ar 38 18 53 1 39 19 20 ar 40 19 58 1 41 20 21 ar 42 20 59 1 43 21 22 ar 44 21 60 1 45 22 54 1 46 23 30 ar 47 23 33 1 48 24 25 1 49 24 28 1 50 24 76 1 51 24 77 1 52 25 26 1 53 25 64 1 54 25 65 1 55 26 27 am 56 26 29 2 57 27 28 1 58 28 78 1 59 28 79 1 60 30 31 ar 61 30 61 1 62 31 44 1 63 32 33 1 64 32 66 1 65 32 67 1 66 32 68 1 67 33 62 1 68 33 63 1 69 34 35 ar 70 34 39 ar 71 34 40 1 72 35 36 ar 73 35 69 1 74 36 37 ar 75 36 71 1 76 37 38 ar 77 37 72 1 78 38 39 ar 79 39 70 1 80 40 41 1 81 41 73 1 82 41 74 1 83 41 75 1