@MOLECULE C3T 77 79 0 0 0 SMALL GASTEIGER @ATOM 1 C -9.2020 1.0890 0.7620 C.3 1 UNL1 -0.0560 2 C -8.4750 0.1830 -0.2340 C.3 1 UNL1 -0.0127 3 C -8.8250 -1.2780 0.0560 C.3 1 UNL1 -0.0560 4 C -8.9080 0.5390 -1.6580 C.3 1 UNL1 -0.0560 5 C -6.9870 0.3800 -0.0980 C.ar 1 UNL1 -0.0420 6 C -6.3630 0.1190 1.1080 C.ar 1 UNL1 -0.0578 7 C -4.9980 0.2990 1.2320 C.ar 1 UNL1 -0.0568 8 C -6.2460 0.8140 -1.1810 C.ar 1 UNL1 -0.0578 9 C -4.8810 0.9950 -1.0560 C.ar 1 UNL1 -0.0568 10 C -4.2570 0.7390 0.1520 C.ar 1 UNL1 -0.0303 11 C -2.7690 0.9360 0.2880 C.3 1 UNL1 0.0369 12 N -2.0780 -0.3080 -0.0580 N.am 1 UNL1 -0.3097 13 C -0.7330 -0.3690 -0.0070 C.2 1 UNL1 0.2338 14 O -0.0940 0.6080 0.3240 O.2 1 UNL1 -0.2738 15 C -0.0240 -1.6460 -0.3620 C.3 1 UNL1 0.1026 16 N 1.4180 -1.5450 -0.1800 N.am 1 UNL1 -0.2853 17 C 2.2310 -0.7380 -0.8840 C.2 1 UNL1 0.2371 18 O 1.7250 0.1190 -1.5880 O.2 1 UNL1 -0.2735 19 C -0.4700 -2.7690 0.6340 C.3 1 UNL1 -0.0241 20 C 0.5610 -2.4510 1.7680 C.3 1 UNL1 -0.0321 21 C 1.8460 -2.4870 0.8730 C.3 1 UNL1 0.0269 22 C 3.0010 -1.9240 1.6940 C.3 1 UNL1 -0.0339 23 C 4.3210 -2.3300 1.0410 C.3 1 UNL1 -0.0443 24 C 4.2270 -2.2170 -0.4810 C.3 1 UNL1 0.0092 25 C 5.6110 -2.4570 -1.0960 C.3 1 UNL1 0.0492 26 O 6.0200 -3.8020 -0.8400 O.3 1 UNL1 -0.3947 27 C 3.7280 -0.8320 -0.8760 C.3 1 UNL1 0.1045 28 N 4.2960 0.1950 -0.0060 N.am 1 UNL1 -0.3024 29 C 4.5160 1.4370 -0.4830 C.2 1 UNL1 0.2306 30 O 4.2410 1.7010 -1.6350 O.2 1 UNL1 -0.2741 31 C 5.1010 2.4960 0.4140 C.3 1 UNL1 0.0843 32 C 4.1760 2.7190 1.6120 C.3 1 UNL1 -0.0319 33 C 2.8080 3.1940 1.1190 C.3 1 UNL1 -0.0634 34 N 5.2410 3.7510 -0.3360 N.3 1 UNL1 -0.3087 35 C 6.2620 4.6160 0.2690 C.3 1 UNL1 -0.0151 36 H -8.9530 2.1300 0.5550 H 1 UNL1 0.0238 37 H -10.2780 0.9470 0.6630 H 1 UNL1 0.0238 38 H -8.8940 0.8360 1.7760 H 1 UNL1 0.0238 39 H -9.9010 -1.4200 -0.0430 H 1 UNL1 0.0238 40 H -8.3070 -1.9230 -0.6540 H 1 UNL1 0.0238 41 H -8.5170 -1.5310 1.0700 H 1 UNL1 0.0238 42 H -8.6590 1.5790 -1.8640 H 1 UNL1 0.0238 43 H -8.3900 -0.1070 -2.3670 H 1 UNL1 0.0238 44 H -9.9840 0.3970 -1.7560 H 1 UNL1 0.0238 45 H -6.9420 -0.2250 1.9520 H 1 UNL1 0.0621 46 H -4.5110 0.0970 2.1750 H 1 UNL1 0.0621 47 H -6.7320 1.0130 -2.1240 H 1 UNL1 0.0621 48 H -4.3010 1.3340 -1.9010 H 1 UNL1 0.0621 49 H -2.4450 1.7310 -0.3850 H 1 UNL1 0.0512 50 H -2.5320 1.2110 1.3160 H 1 UNL1 0.0512 51 H -2.5890 -1.0890 -0.3230 H 1 UNL1 0.1491 52 H -0.2750 -1.9580 -1.3730 H 1 UNL1 0.0597 53 H -1.4790 -2.5980 0.9710 H 1 UNL1 0.0288 54 H -0.2910 -3.7430 0.2120 H 1 UNL1 0.0288 55 H 0.4120 -1.4730 2.1920 H 1 UNL1 0.0284 56 H 0.5890 -3.2490 2.4980 H 1 UNL1 0.0284 57 H 2.0270 -3.4760 0.4980 H 1 UNL1 0.0501 58 H 2.9210 -0.8430 1.7600 H 1 UNL1 0.0283 59 H 2.9590 -2.3420 2.7050 H 1 UNL1 0.0283 60 H 5.1280 -1.7020 1.4160 H 1 UNL1 0.0270 61 H 4.5420 -3.3690 1.3080 H 1 UNL1 0.0270 62 H 3.5380 -2.9770 -0.8630 H 1 UNL1 0.0346 63 H 5.5650 -2.2900 -2.1720 H 1 UNL1 0.0560 64 H 6.3300 -1.7680 -0.6530 H 1 UNL1 0.0560 65 H 6.8890 -4.0250 -1.2020 H 1 UNL1 0.2094 66 H 4.0810 -0.6280 -1.9010 H 1 UNL1 0.0598 67 H 4.5160 -0.0160 0.9150 H 1 UNL1 0.1495 68 H 6.0810 2.1730 0.7670 H 1 UNL1 0.0556 69 H 4.0600 1.7830 2.1600 H 1 UNL1 0.0282 70 H 4.6070 3.4740 2.2700 H 1 UNL1 0.0282 71 H 2.1790 3.4410 1.9740 H 1 UNL1 0.0230 72 H 2.9340 4.0780 0.4930 H 1 UNL1 0.0230 73 H 2.3360 2.4020 0.5370 H 1 UNL1 0.0230 74 H 5.4490 3.5710 -1.3070 H 1 UNL1 0.1223 75 H 6.4100 5.4970 -0.3560 H 1 UNL1 0.0388 76 H 5.9350 4.9260 1.2620 H 1 UNL1 0.0388 77 H 7.2010 4.0670 0.3510 H 1 UNL1 0.0388 @BOND 1 3 2 1 2 1 2 1 3 2 5 1 4 2 4 1 5 5 6 ar 6 5 8 ar 7 6 7 ar 8 8 9 ar 9 7 10 ar 10 9 10 ar 11 10 11 1 12 11 12 1 13 12 13 am 14 14 13 2 15 13 15 1 16 15 19 1 17 15 16 1 18 19 20 1 19 18 17 2 20 26 25 1 21 16 17 am 22 16 21 1 23 23 22 1 24 23 24 1 25 17 27 1 26 22 21 1 27 20 21 1 28 25 24 1 29 24 27 1 30 27 28 1 31 28 29 am 32 33 32 1 33 29 31 1 34 29 30 2 35 31 34 1 36 31 32 1 37 34 35 1 38 1 36 1 39 1 37 1 40 1 38 1 41 3 39 1 42 3 40 1 43 3 41 1 44 4 42 1 45 4 43 1 46 4 44 1 47 6 45 1 48 7 46 1 49 8 47 1 50 9 48 1 51 11 49 1 52 11 50 1 53 12 51 1 54 15 52 1 55 19 53 1 56 19 54 1 57 20 55 1 58 20 56 1 59 21 57 1 60 22 58 1 61 22 59 1 62 23 60 1 63 23 61 1 64 24 62 1 65 25 63 1 66 25 64 1 67 26 65 1 68 27 66 1 69 28 67 1 70 31 68 1 71 32 69 1 72 32 70 1 73 33 71 1 74 33 72 1 75 33 73 1 76 34 74 1 77 35 75 1 78 35 76 1 79 35 77 1