@MOLECULE (2r,13s,21r)-22-(cyclopropylmethyl)-7-isothiocyanato-14-oxa-11,22-diazaheptacyclo[13.9.1.0~1,13~.0~2,21~.0~4,12~.0~5,10~.0~19,25~]pentacosa-4(12),5,7,9,15(25),16,18-heptaene-2,16-diol 34 39 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -6.9500 -2.0054 -1.6760 S.2 1 UNL1 -0.0863 2 O 1.5870 3.2151 0.5358 O.3 1 UNL1 -0.0409 3 O -0.1737 -2.1368 -1.4956 O.2 1 UNL1 -0.2691 4 O 3.0720 4.8492 -1.4910 O.2 1 UNL1 -0.2954 5 N 2.3640 -2.3602 0.5836 N.pl3 1 UNL1 0.0209 6 N -1.1134 2.6261 1.8260 N.2 1 UNL1 -0.2332 7 N -5.7320 -0.1816 -0.0357 N.2 1 UNL1 -0.3770 8 C 2.2132 1.0886 1.1708 C.3 1 UNL1 0.0136 9 C 0.4605 -1.4264 -0.7668 C.2 1 UNL1 0.4600 10 C 1.9662 -1.5511 -0.5878 C.3 1 UNL1 0.0082 11 C 1.2393 2.0901 1.2898 C.3 1 UNL1 0.0764 12 C 2.3379 -0.1816 1.6871 C.3 1 UNL1 -0.0802 13 C 2.9194 1.4599 -0.0367 C.3 1 UNL1 -0.0989 14 C -0.0868 -0.3446 -0.0005 C.1 1 UNL1 -0.1280 15 C 2.7863 -0.6503 -1.0831 C.3 1 UNL1 -0.0097 16 C 2.4928 -1.4045 1.5377 C.3 1 UNL1 0.0743 17 C 3.3481 0.5432 -1.1400 C.3 1 UNL1 0.0950 18 C -0.1748 1.8410 1.3757 C.2 1 UNL1 0.1715 19 C -0.7298 0.6010 0.6236 C.2 1 UNL1 0.0293 20 C 2.6736 -3.6113 0.5784 C.1 1 UNL1 -0.2710 21 C 2.6092 2.8065 -0.2786 C.3 1 UNL1 -0.0316 22 C 2.9811 -4.8347 0.5613 C.1 1 UNL1 0.3631 23 C 3.6482 -7.3202 0.5075 C.1 1 UNL1 0.3922 24 C 3.3114 -6.0818 0.5383 C.1 1 UNL1 -0.6718 25 C -2.1754 0.8029 0.7177 C.ar 1 UNL1 -0.1310 26 C 3.8704 1.4171 -2.1226 C.2 1 UNL1 0.0098 27 C 3.1534 3.6622 -1.4013 C.2 1 UNL1 0.4866 28 C -2.3536 2.0632 1.4659 C.ar 1 UNL1 0.1197 29 C 3.7543 2.6514 -2.2384 C.2 1 UNL1 -0.1479 30 C -3.2934 0.1727 0.2854 C.ar 1 UNL1 0.0293 31 C -3.6718 2.3759 1.5742 C.ar 1 UNL1 0.0117 32 C -4.6536 0.5107 0.4089 C.ar 1 UNL1 0.2186 33 C -4.6726 1.6981 1.1129 C.ar 1 UNL1 -0.0313 34 C -6.1512 -1.0190 -0.8094 C.1 1 UNL1 0.3232 @BOND 1 29 26 2 2 29 27 1 3 26 17 1 4 1 34 2 5 3 9 1 6 4 27 2 7 27 21 1 8 17 15 1 9 17 13 1 10 15 10 1 11 34 7 2 12 9 10 1 13 9 14 2 14 10 5 1 15 21 13 1 16 21 2 1 17 13 8 1 18 7 32 1 19 14 19 2 20 30 32 ar 21 30 25 ar 22 32 33 ar 23 23 24 3 24 2 11 1 25 24 22 1 26 22 20 3 27 20 5 1 28 5 16 1 29 19 25 1 30 19 18 1 31 25 28 ar 32 33 31 ar 33 8 11 1 34 8 12 1 35 11 18 1 36 18 6 2 37 28 31 ar 38 28 6 1 39 16 12 1