@MOLECULE (4,12-dihydroxy-11-methoxy-1,3a-dimethyl-2,8,14,15,17-pentaoxo-1,2,3a,4,8,14,15,17-octahydrochromeno[2',3':6,7]naphtho[2,1-g][1,3]oxazolo[3,2-b]isoquinolin-1-yl)methyl 3-methylbutanoate 48 54 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -5.7186 1.6177 -1.0873 O.3 1 UNL1 -0.3827 2 O -4.3931 3.7320 0.0597 O.2 1 UNL1 -0.3170 3 O -5.2263 -2.6510 -0.1782 O.3 1 UNL1 -0.4510 4 O -6.6693 0.4614 -2.7431 O.2 1 UNL1 -0.3812 5 O -2.3322 -1.1482 -0.7461 O.2 1 UNL1 -0.3590 6 O -5.2747 -4.5951 0.9190 O.2 1 UNL1 -0.3256 7 O 5.9600 1.1513 0.0627 O.2 1 UNL1 -0.1173 8 O 1.5411 -0.5957 0.3130 O.2 1 UNL1 -0.2963 9 O 4.9749 3.4617 0.7482 O.2 1 UNL1 -0.3002 10 O 3.5690 -2.0543 -0.8437 O.2 1 UNL1 -0.3367 11 O 9.8885 -1.5696 0.1263 O.3 1 UNL1 -0.2294 12 O 8.4520 -3.7687 -0.2178 O.2 1 UNL1 -0.5224 13 N -4.1568 0.0934 -0.2816 N.am 1 UNL1 -0.5361 14 C -4.7906 1.3902 -0.0075 C.3 1 UNL1 0.0373 15 C -4.9928 -0.6165 -1.2949 C.3 1 UNL1 -0.3667 16 C -3.8937 2.6414 0.0275 C.2 1 UNL1 0.4145 17 C -2.4483 2.4008 0.0993 C.ar 1 UNL1 -0.1397 18 C -5.9007 0.4787 -1.8327 C.2 1 UNL1 0.5804 19 C -2.7523 -0.0785 -0.3860 C.2 1 UNL1 0.5703 20 C -5.5464 1.2775 1.2750 C.3 1 UNL1 0.2799 21 C -5.8919 -1.5855 -0.4755 C.3 1 UNL1 0.3238 22 C -1.9011 1.0731 -0.0362 C.ar 1 UNL1 -0.1506 23 C -4.2699 -1.3407 -2.3497 C.3 1 UNL1 0.2996 24 C -1.5312 3.3717 0.2884 C.ar 1 UNL1 0.0807 25 C -0.5574 0.9939 0.0676 C.ar 1 UNL1 0.1242 26 C 0.4206 1.9564 0.2498 C.ar 1 UNL1 -0.0174 27 C -0.1577 3.3201 0.3722 C.ar 1 UNL1 0.0120 28 C 1.8203 1.7328 0.2933 C.ar 1 UNL1 -0.0678 29 C 0.8382 4.2492 0.5277 C.ar 1 UNL1 -0.0047 30 C 2.7327 2.7934 0.4453 C.ar 1 UNL1 -0.0923 31 C -5.9137 -3.6241 0.6620 C.2 1 UNL1 0.5371 32 C 2.1088 4.0142 0.5569 C.ar 1 UNL1 0.0192 33 C 2.3163 0.3154 0.1921 C.2 1 UNL1 0.4503 34 C -7.2646 -3.2605 0.8632 C.3 1 UNL1 0.0275 35 C 4.1903 2.5949 0.4809 C.2 1 UNL1 0.4110 36 C 3.7620 0.1562 -0.0112 C.ar 1 UNL1 -0.3828 37 C 4.6216 1.1867 0.1590 C.ar 1 UNL1 0.1863 38 C -7.9636 -2.3951 1.6666 C.2 1 UNL1 -0.7594 39 C 4.2614 -1.1742 -0.4112 C.ar 1 UNL1 0.5018 40 C -9.2615 -2.0573 1.5248 C.2 1 UNL1 0.6487 41 C -7.3636 -1.6164 2.7148 C.3 1 UNL1 0.2404 42 C 5.7353 -1.3072 -0.2679 C.ar 1 UNL1 -0.1335 43 C 6.5149 -0.1077 -0.0513 C.ar 1 UNL1 -0.0349 44 C 6.4428 -2.4385 -0.3103 C.2 1 UNL1 -0.0420 45 C 7.8491 -0.2680 0.0631 C.2 1 UNL1 0.0577 46 C 7.8333 -2.7196 -0.1859 C.2 1 UNL1 0.4452 47 C 8.5288 -1.4450 0.0075 C.3 1 UNL1 -0.2268 48 C 10.9164 -2.0834 0.1900 C.3 1 UNL1 0.7255 @BOND 1 4 18 2 2 23 15 1 3 18 15 1 4 18 1 1 5 15 21 1 6 15 13 1 7 1 14 1 8 10 39 2 9 5 19 2 10 21 3 1 11 39 42 ar 12 39 36 ar 13 19 13 am 14 19 22 1 15 44 42 2 16 44 46 1 17 13 14 1 18 42 43 ar 19 12 46 2 20 46 47 1 21 3 31 1 22 43 7 ar 23 43 45 2 24 22 25 ar 25 22 17 ar 26 36 37 ar 27 36 33 1 28 14 16 1 29 14 20 1 30 47 45 1 31 47 11 1 32 16 2 2 33 16 17 1 34 7 37 ar 35 25 26 ar 36 17 24 ar 37 11 48 1 38 37 35 1 39 33 28 1 40 33 8 2 41 26 28 ar 42 26 27 ar 43 24 27 ar 44 28 30 ar 45 27 29 ar 46 30 35 1 47 30 32 ar 48 35 9 2 49 29 32 ar 50 31 34 1 51 31 6 2 52 34 38 1 53 40 38 2 54 38 41 1