@MOLECULE 4-(7-butyl-1,5-dihydro-6h-pyrrolo[2,3-b]pyrazin-6-ylidene)-2,5-cyclohexadien-1-one 37 39 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 5.8095 -0.5288 0.0125 O.2 1 UNL1 -0.4856 2 N 0.0383 2.0160 -0.0102 N.ar 1 UNL1 -0.4633 3 N -3.2151 0.5656 0.0122 N.ar 1 UNL1 -0.3339 4 N -2.0798 3.1886 -0.0091 N.ar 1 UNL1 -0.3621 5 C -0.7771 -0.1620 0.0050 C.ar 1 UNL1 -0.2305 6 C -0.7692 -1.6407 0.0150 C.3 1 UNL1 -0.2406 7 C 0.4514 0.6543 -0.0047 C.ar 1 UNL1 0.3052 8 C -1.8527 0.6957 0.0050 C.ar 1 UNL1 0.1027 9 C -2.1494 -2.3120 0.0154 C.3 1 UNL1 -0.2731 10 C -1.3443 2.1038 -0.0053 C.ar 1 UNL1 0.2869 11 C -1.9906 -3.8412 0.0103 C.3 1 UNL1 -0.2410 12 C 1.7911 0.3387 -0.0073 C.2 1 UNL1 -0.2356 13 C -3.3538 -4.5297 -0.0258 C.3 1 UNL1 -0.4460 14 C 2.8063 1.3790 -0.0014 C.2 1 UNL1 -0.0440 15 C 2.2837 -1.0212 -0.0151 C.2 1 UNL1 -0.0292 16 C -4.0048 1.7121 0.0082 C.ar 1 UNL1 -0.0708 17 C -3.4469 2.9678 -0.0025 C.ar 1 UNL1 -0.0475 18 C 4.1256 1.1111 0.0040 C.2 1 UNL1 -0.3024 19 C 3.5970 -1.3222 -0.0106 C.2 1 UNL1 -0.3200 20 C 4.6227 -0.2728 0.0030 C.2 1 UNL1 0.4785 21 H -0.2045 -2.0063 -0.8778 H 1 UNL1 0.1631 22 H -0.2065 -1.9955 0.9131 H 1 UNL1 0.1633 23 H -2.7217 -2.0093 0.9118 H 1 UNL1 0.1301 24 H -2.7236 -2.0045 -0.8781 H 1 UNL1 0.1304 25 H 0.6473 2.8129 -0.0182 H 1 UNL1 0.3439 26 H -1.3851 -4.1570 -0.8615 H 1 UNL1 0.1402 27 H -1.4263 -4.1666 0.9055 H 1 UNL1 0.1399 28 H -3.6465 -0.3497 0.0206 H 1 UNL1 0.3253 29 H -3.2471 -5.6215 -0.0232 H 1 UNL1 0.1464 30 H -3.9177 -4.2620 -0.9261 H 1 UNL1 0.1419 31 H -3.9657 -4.2622 0.8425 H 1 UNL1 0.1417 32 H 2.4806 2.4201 0.0005 H 1 UNL1 0.1278 33 H 1.5590 -1.8337 -0.0277 H 1 UNL1 0.1436 34 H -5.0843 1.5485 0.0139 H 1 UNL1 0.1814 35 H -4.0499 3.8807 -0.0067 H 1 UNL1 0.1932 36 H 4.8867 1.8864 0.0095 H 1 UNL1 0.1706 37 H 3.9657 -2.3438 -0.0169 H 1 UNL1 0.1695 @BOND 1 30 13 1 2 24 9 1 3 21 6 1 4 26 11 1 5 33 15 1 6 13 29 1 7 13 11 1 8 13 31 1 9 25 2 1 10 37 19 1 11 15 19 2 12 15 12 1 13 19 20 1 14 2 10 ar 15 2 7 ar 16 4 10 ar 17 4 17 ar 18 12 7 2 19 12 14 1 20 35 17 1 21 10 8 ar 22 7 5 ar 23 17 16 ar 24 14 32 1 25 14 18 2 26 20 18 1 27 20 1 2 28 18 36 1 29 8 5 ar 30 8 3 ar 31 5 6 1 32 16 3 ar 33 16 34 1 34 11 9 1 35 11 27 1 36 3 28 1 37 6 9 1 38 6 22 1 39 9 23 1