@MOLECULE 2-[3,6-bis(ethylamino)-2,7-dimethyl-3h-xanthen-9-yl]-5-(6-hydroxyhexylcarbamoyl)benzoic acid 82 85 0 0 0 SMALL GASTEIGER @ATOM 1 C -11.2167 -1.1427 -1.8189 C.3 1 UNL111111111 0.0014 2 O -12.5684 -1.1563 -1.3797 O.3 1 UNL111111111 -0.5524 3 N 5.0907 -4.6158 -0.1939 N.pl3 1 UNL111111111 -0.5332 4 N 4.1360 3.9254 -0.0097 N.3 1 UNL111111111 -0.5464 5 C 4.7976 -2.2948 -0.8288 C.ar 1 UNL111111111 -0.4041 6 C 3.9628 -1.1794 -0.8673 C.ar 1 UNL111111111 0.3248 7 C 2.6726 -1.1784 -0.3198 C.ar 1 UNL111111111 -0.2311 8 C 2.2380 -2.3470 0.3252 C.ar 1 UNL111111111 -0.0356 9 C 3.0335 -3.4742 0.3951 C.ar 1 UNL111111111 -0.1579 10 C 4.3339 -3.4615 -0.2006 C.ar 1 UNL111111111 0.3003 11 C 1.8640 0.0066 -0.4850 C.2 1 UNL111111111 -0.0068 12 C 2.4044 1.0921 -1.0849 C.2 1 UNL111111111 -0.0484 13 C 3.8280 1.0979 -1.4008 C.2 1 UNL111111111 0.1978 14 O 4.5179 -0.0970 -1.4859 O.3 1 UNL111111111 -0.2715 15 C 4.5327 2.2195 -1.6126 C.2 1 UNL111111111 -0.2648 16 C 3.8521 3.5531 -1.4207 C.3 1 UNL111111111 0.0621 17 C 2.3556 3.4534 -1.6746 C.2 1 UNL111111111 0.0074 18 C 1.6928 2.3058 -1.4467 C.2 1 UNL111111111 -0.2125 19 C 0.4797 -0.0097 -0.0001 C.ar 1 UNL111111111 0.0932 20 C -0.5096 -0.6312 -0.7688 C.ar 1 UNL111111111 -0.1754 21 C -1.8216 -0.6738 -0.3117 C.ar 1 UNL111111111 -0.0836 22 C -2.1430 -0.1051 0.9214 C.ar 1 UNL111111111 -0.1603 23 C -1.1668 0.5025 1.7049 C.ar 1 UNL111111111 -0.0353 24 C 0.1454 0.5659 1.2308 C.ar 1 UNL111111111 -0.1415 25 C 1.6556 4.6785 -2.1453 C.3 1 UNL111111111 -0.4584 26 C 2.5237 -4.6948 1.0850 C.3 1 UNL111111111 -0.4286 27 C 1.1734 1.2392 2.0474 C.2 1 UNL111111111 0.6532 28 O 1.0116 0.9173 3.3589 O.3 1 UNL111111111 -0.5475 29 O 2.0487 1.9923 1.7114 O.2 1 UNL111111111 -0.4990 30 C -3.5415 -0.1994 1.4268 C.2 1 UNL111111111 0.5767 31 O -3.8873 -0.9582 2.3073 O.2 1 UNL111111111 -0.5082 32 N -4.4350 0.6610 0.8199 N.am 1 UNL111111111 -0.6076 33 C -5.8648 0.5966 1.1360 C.3 1 UNL111111111 -0.0667 34 C -6.6526 0.0473 -0.0678 C.3 1 UNL111111111 -0.3057 35 C -8.1442 -0.0380 0.2680 C.3 1 UNL111111111 -0.2654 36 C -8.9366 -0.5465 -0.9434 C.3 1 UNL111111111 -0.2708 37 C -10.4253 -0.6478 -0.6054 C.3 1 UNL111111111 -0.2943 38 C 3.8166 5.3356 0.3069 C.3 1 UNL111111111 -0.0852 39 C 4.1088 5.5717 1.7938 C.3 1 UNL111111111 -0.4511 40 C 6.5108 -4.5851 -0.5800 C.3 1 UNL111111111 -0.0473 41 C 7.1603 -5.9371 -0.2805 C.3 1 UNL111111111 -0.4676 42 H -10.9247 -2.1643 -2.1174 H 1 UNL111111111 0.1106 43 H -11.1281 -0.4588 -2.6806 H 1 UNL111111111 0.1096 44 H -10.8261 0.3314 -0.2777 H 1 UNL111111111 0.1550 45 H -10.5928 -1.3310 0.2502 H 1 UNL111111111 0.1565 46 H 4.8151 -5.3747 0.4092 H 1 UNL111111111 0.3053 47 H 6.5750 -4.3590 -1.6716 H 1 UNL111111111 0.1481 48 H 7.0484 -3.7691 -0.0416 H 1 UNL111111111 0.1386 49 H 3.6469 3.2863 0.6254 H 1 UNL111111111 0.2856 50 H 4.4658 5.9846 -0.3199 H 1 UNL111111111 0.1304 51 H 2.7629 5.6044 0.0831 H 1 UNL111111111 0.1078 52 H 5.7793 -2.2350 -1.2829 H 1 UNL111111111 0.1809 53 H 1.2444 -2.3564 0.7811 H 1 UNL111111111 0.1608 54 H 2.4494 -5.5472 0.3942 H 1 UNL111111111 0.1497 55 H 3.1655 -4.9869 1.9279 H 1 UNL111111111 0.1451 56 H 1.5164 -4.5451 1.5024 H 1 UNL111111111 0.1606 57 H 0.6133 2.2290 -1.5496 H 1 UNL111111111 0.1580 58 H 5.5927 2.2371 -1.8233 H 1 UNL111111111 0.1758 59 H 2.3317 5.5299 -2.2984 H 1 UNL111111111 0.1529 60 H 1.1472 4.4988 -3.1052 H 1 UNL111111111 0.1612 61 H 0.8840 5.0010 -1.4297 H 1 UNL111111111 0.1597 62 H -0.2410 -1.0844 -1.7239 H 1 UNL111111111 0.1744 63 H -2.5934 -1.1612 -0.9077 H 1 UNL111111111 0.1557 64 H -1.4206 0.9169 2.6850 H 1 UNL111111111 0.1786 65 H 1.6904 1.3281 3.9505 H 1 UNL111111111 0.3544 66 H -4.1575 1.2665 0.0678 H 1 UNL111111111 0.3098 67 H -6.0232 -0.0531 2.0316 H 1 UNL111111111 0.1738 68 H -6.2213 1.6144 1.4099 H 1 UNL111111111 0.1357 69 H -6.4944 0.6871 -0.9545 H 1 UNL111111111 0.1369 70 H -6.2661 -0.9538 -0.3408 H 1 UNL111111111 0.1508 71 H -8.3020 -0.7120 1.1324 H 1 UNL111111111 0.1459 72 H -8.5263 0.9521 0.5808 H 1 UNL111111111 0.1394 73 H -8.7857 0.1307 -1.8050 H 1 UNL111111111 0.1352 74 H -8.5495 -1.5341 -1.2597 H 1 UNL111111111 0.1386 75 H 3.4176 5.0091 2.4316 H 1 UNL111111111 0.1471 76 H 5.1255 5.2388 2.0456 H 1 UNL111111111 0.1617 77 H 4.0247 6.6307 2.0506 H 1 UNL111111111 0.1382 78 H 7.1624 -6.1644 0.7917 H 1 UNL111111111 0.1501 79 H 6.6452 -6.7568 -0.7972 H 1 UNL111111111 0.1566 80 H 8.2046 -5.9486 -0.6166 H 1 UNL111111111 0.1575 81 H -13.1538 -1.4783 -2.0889 H 1 UNL111111111 0.3086 82 H 4.3154 4.3179 -2.0952 H 1 UNL111111111 0.1459 @BOND 1 1 2 1 2 1 37 1 3 1 42 1 4 1 43 1 5 2 81 1 6 3 10 1 7 3 40 1 8 3 46 1 9 4 16 1 10 4 38 1 11 4 49 1 12 5 6 ar 13 5 10 ar 14 5 52 1 15 6 7 ar 16 6 14 1 17 7 8 ar 18 7 11 1 19 8 9 ar 20 8 53 1 21 9 10 ar 22 9 26 1 23 11 12 2 24 11 19 1 25 12 13 1 26 12 18 1 27 13 14 1 28 13 15 2 29 15 16 1 30 15 58 1 31 16 82 1 32 16 17 1 33 17 18 2 34 17 25 1 35 18 57 1 36 19 20 ar 37 19 24 ar 38 20 21 ar 39 20 62 1 40 21 22 ar 41 21 63 1 42 22 23 ar 43 22 30 1 44 23 24 ar 45 23 64 1 46 24 27 1 47 25 59 1 48 25 60 1 49 25 61 1 50 26 54 1 51 26 55 1 52 26 56 1 53 27 28 1 54 27 29 2 55 28 65 1 56 30 31 2 57 30 32 am 58 32 33 1 59 32 66 1 60 33 34 1 61 33 67 1 62 33 68 1 63 34 35 1 64 34 69 1 65 34 70 1 66 35 36 1 67 35 71 1 68 35 72 1 69 36 37 1 70 36 73 1 71 36 74 1 72 37 44 1 73 37 45 1 74 38 39 1 75 38 50 1 76 38 51 1 77 39 75 1 78 39 76 1 79 39 77 1 80 40 41 1 81 40 47 1 82 40 48 1 83 41 78 1 84 41 79 1 85 41 80 1