@MOLECULE [(1r,2s,10r,12r,13s)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0~2,11~.0~4,9~.0~15,20~]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl propionate 71 75 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 4.5110 1.7209 0.1166 C.2 1 UNL1 -0.1909 2 C 4.8016 0.4799 -0.3435 C.2 1 UNL1 0.1121 3 C 3.7307 -0.5065 -0.6794 C.2 1 UNL1 0.4108 4 C 2.3756 -0.1770 -0.1833 C.2 1 UNL1 -0.1900 5 C 2.0961 1.0330 0.3227 C.2 1 UNL1 -0.0187 6 C 3.1167 2.1264 0.3511 C.2 1 UNL1 0.4383 7 C 1.3323 -1.2514 -0.3184 C.3 1 UNL1 0.0357 8 N 0.1169 -1.0452 0.5169 N.3 1 UNL1 -0.4600 9 C 0.2502 0.0162 1.5479 C.3 1 UNL1 0.0525 10 C 0.7511 1.3100 0.8816 C.3 1 UNL1 -0.3045 11 C -0.3608 -2.3131 1.1139 C.3 1 UNL1 0.0388 12 C -1.6929 -2.0965 1.9203 C.3 1 UNL1 0.0526 13 N -1.4367 -1.0416 2.9222 N.3 1 UNL1 -0.4216 14 C -1.1401 0.2308 2.2285 C.3 1 UNL1 0.0419 15 C 0.8663 -1.2254 -1.8048 C.3 1 UNL1 -0.0181 16 O 0.0988 -2.3919 -2.0142 O.3 1 UNL1 -0.4261 17 C 0.6185 -2.9345 2.0092 C.1 1 UNL1 0.0635 18 C -2.8740 -1.7805 0.9739 C.3 1 UNL1 -0.3285 19 C -2.9650 -0.3375 0.6426 C.2 1 UNL1 -0.0177 20 C -2.1861 0.5952 1.2106 C.2 1 UNL1 -0.1846 21 C -4.0090 0.0622 -0.3542 C.2 1 UNL1 0.4241 22 C -3.8042 1.3659 -1.0133 C.2 1 UNL1 -0.1969 23 C -2.9862 2.2868 -0.4518 C.2 1 UNL1 0.1058 24 C -2.3207 2.0219 0.8611 C.2 1 UNL1 0.4089 25 C 5.5681 2.7168 0.4132 C.3 1 UNL1 -0.4130 26 O 6.1145 0.2106 -0.4837 O.2 1 UNL1 -0.2577 27 C 6.4959 -1.0562 -1.0165 C.3 1 UNL1 -0.2033 28 O 2.7801 3.2691 0.5497 O.2 1 UNL1 -0.3950 29 O 3.9434 -1.5022 -1.3269 O.2 1 UNL1 -0.3910 30 N 1.3981 -3.4245 2.7073 N.1 1 UNL1 -0.2393 31 C -2.5263 -0.9133 3.9071 C.3 1 UNL1 -0.2680 32 O -4.9468 -0.6587 -0.5930 O.2 1 UNL1 -0.3887 33 O -1.9307 2.9056 1.5848 O.2 1 UNL1 -0.4000 34 C -4.5223 1.6055 -2.2869 C.3 1 UNL1 -0.4093 35 O -2.8137 3.4296 -1.1445 O.2 1 UNL1 -0.2596 36 C -2.0047 4.4489 -0.5597 C.3 1 UNL1 -0.2056 37 C -1.2615 -2.3317 -2.1281 C.2 1 UNL1 0.6239 38 O -1.8318 -3.3586 -1.8571 O.2 1 UNL1 -0.4795 39 C -1.9331 -1.0801 -2.6085 C.3 1 UNL1 -0.3660 40 C -1.5534 -0.7893 -4.0554 C.3 1 UNL1 -0.4186 41 H 1.8020 -2.2562 -0.1184 H 1 UNL1 0.1723 42 H 0.9733 -0.2865 2.3557 H 1 UNL1 0.1521 43 H 0.0629 1.6338 0.0694 H 1 UNL1 0.1769 44 H 0.7583 2.1522 1.6083 H 1 UNL1 0.1887 45 H -0.5772 -3.0259 0.2551 H 1 UNL1 0.2032 46 H -1.9131 -3.0511 2.4687 H 1 UNL1 0.1563 47 H -1.0414 1.0464 2.9959 H 1 UNL1 0.1722 48 H 1.7275 -1.3619 -2.4902 H 1 UNL1 0.1563 49 H 0.3306 -0.2941 -2.0406 H 1 UNL1 0.1399 50 H -3.8336 -2.1143 1.4342 H 1 UNL1 0.1837 51 H -2.8055 -2.3961 0.0461 H 1 UNL1 0.1978 52 H 6.3687 2.7072 -0.3434 H 1 UNL1 0.1618 53 H 6.0476 2.5119 1.3844 H 1 UNL1 0.1643 54 H 5.1726 3.7451 0.4582 H 1 UNL1 0.1710 55 H 7.5913 -0.9902 -0.9737 H 1 UNL1 0.1476 56 H 6.1534 -1.1672 -2.0508 H 1 UNL1 0.1513 57 H 6.1321 -1.8786 -0.3916 H 1 UNL1 0.1515 58 H -2.6524 -1.8760 4.4313 H 1 UNL1 0.1517 59 H -3.4953 -0.6123 3.4806 H 1 UNL1 0.1321 60 H -2.2338 -0.1682 4.6676 H 1 UNL1 0.1529 61 H -5.4062 0.9535 -2.3925 H 1 UNL1 0.1730 62 H -3.8725 1.4210 -3.1566 H 1 UNL1 0.1571 63 H -4.8767 2.6453 -2.3707 H 1 UNL1 0.1612 64 H -2.0051 5.2111 -1.3498 H 1 UNL1 0.1482 65 H -0.9882 4.0930 -0.3653 H 1 UNL1 0.1466 66 H -2.4653 4.8375 0.3558 H 1 UNL1 0.1557 67 H -1.6918 -0.2216 -1.9458 H 1 UNL1 0.1752 68 H -3.0387 -1.2092 -2.5259 H 1 UNL1 0.1868 69 H -0.4677 -0.7164 -4.1950 H 1 UNL1 0.1503 70 H -1.9937 0.1560 -4.3963 H 1 UNL1 0.1498 71 H -1.9140 -1.5777 -4.7304 H 1 UNL1 0.1560 @BOND 1 71 40 1 2 70 40 1 3 69 40 1 4 40 39 1 5 62 34 1 6 39 68 1 7 39 37 1 8 39 67 1 9 48 15 1 10 61 34 1 11 63 34 1 12 34 22 1 13 37 16 1 14 37 38 2 15 56 27 1 16 49 15 1 17 16 15 1 18 15 7 1 19 64 36 1 20 29 3 2 21 35 36 1 22 35 23 1 23 27 55 1 24 27 26 1 25 27 57 1 26 22 23 2 27 22 21 1 28 3 2 1 29 3 4 1 30 32 21 2 31 36 65 1 32 36 66 1 33 26 2 1 34 23 24 1 35 21 19 1 36 2 1 2 37 52 25 1 38 7 4 1 39 7 41 1 40 7 8 1 41 4 5 2 42 51 18 1 43 43 10 1 44 1 6 1 45 1 25 1 46 45 11 1 47 5 6 1 48 5 10 1 49 6 28 2 50 25 54 1 51 25 53 1 52 8 11 1 53 8 9 1 54 19 18 1 55 19 20 2 56 24 20 1 57 24 33 2 58 10 9 1 59 10 44 1 60 18 50 1 61 18 12 1 62 11 12 1 63 11 17 1 64 20 14 1 65 9 14 1 66 9 42 1 67 12 46 1 68 12 13 1 69 17 30 3 70 14 13 1 71 14 47 1 72 13 31 1 73 59 31 1 74 31 58 1 75 31 60 1