@MOLECULE (5r,9s,12s,15s,18s,21s)-21-benzyl-12,18-bis(carboxymethyl)-15-cyclohexyl-1-(9h-fluoren-9-yl)-9-isobutyl-4-methyl-3,6,10,13,16,19-hexaoxo-5-phenyl-2-oxa-4,8,11,14,17,20-hexaazadocosan-22-oic acid (non-preferred name) 141 146 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.2561 0.9968 1.4211 O.2 0 UNK0 -0.5671 2 O -9.0862 -0.1837 -0.3367 O.3 0 UNK0 -0.4210 3 C -10.1381 -0.6532 0.5217 C.3 0 UNK0 0.0014 4 C -10.8620 -1.6807 -0.3476 C.3 0 UNK0 -0.1573 5 C -12.1898 -2.0714 0.2614 C.ar 0 UNK0 -0.0213 6 C -13.2651 -1.2712 0.5820 C.ar 0 UNK0 -0.1607 7 C -14.3977 -1.8750 1.1486 C.ar 0 UNK0 -0.1398 8 C -14.4378 -3.2488 1.3740 C.ar 0 UNK0 -0.1482 9 C -10.1240 -2.9993 -0.4093 C.ar 0 UNK0 -0.0091 10 C -8.8405 -3.2546 -0.8473 C.ar 0 UNK0 -0.1504 11 C -8.3750 -4.5753 -0.8083 C.ar 0 UNK0 -0.1356 12 C -9.1867 -5.6059 -0.3432 C.ar 0 UNK0 -0.1547 13 C -10.4885 -5.3491 0.1056 C.ar 0 UNK0 -0.1395 14 C -10.9500 -4.0453 0.0743 C.ar 0 UNK0 -0.0395 15 C -12.2268 -3.4714 0.4928 C.ar 0 UNK0 -0.0236 16 C -13.3482 -4.0628 1.0435 C.ar 0 UNK0 -0.1411 17 C -8.1411 0.5721 0.2901 C.2 0 UNK0 0.7045 18 C -3.6174 2.1064 0.4867 C.3 0 UNK0 -0.2249 19 C -4.6419 1.3045 -0.2962 C.2 0 UNK0 0.4388 20 O -4.3273 0.3718 -0.9830 O.2 0 UNK0 -0.4087 21 C -6.0887 1.7864 -0.1285 C.3 0 UNK0 -0.0487 22 C -6.3361 3.0451 -0.9251 C.ar 0 UNK0 -0.0669 23 C -5.4772 3.4469 -1.9482 C.ar 0 UNK0 -0.1443 24 C -5.7628 4.5969 -2.6826 C.ar 0 UNK0 -0.1434 25 C -6.9078 5.3391 -2.4032 C.ar 0 UNK0 -0.1391 26 C -7.7648 4.9384 -1.3784 C.ar 0 UNK0 -0.1475 27 C -7.4775 3.7966 -0.6365 C.ar 0 UNK0 -0.1469 28 N -7.0077 0.7014 -0.5023 N.am 0 UNK0 -0.4324 29 C -7.1198 0.3886 -1.9328 C.3 0 UNK0 -0.2331 30 O 0.4595 1.3461 -0.7756 O.2 1 LEU1 -0.5440 31 C 0.1012 2.1998 0.0088 C.2 1 LEU1 0.5898 32 CA -1.1949 2.1213 0.8252 C.3 1 LEU1 -0.0252 33 CB -1.0286 0.9281 1.7907 C.3 1 LEU1 -0.3434 34 CG -0.0211 1.2282 2.9149 C.3 1 LEU1 -0.0693 35 CD1 -0.5742 2.2736 3.8900 C.3 1 LEU1 -0.4559 36 CD2 0.3001 -0.0677 3.6683 C.3 1 LEU1 -0.4510 37 N -2.2885 1.9955 -0.1494 N.3 1 LEU1 -0.5181 38 N 0.9150 3.2843 0.2847 N.am 2 ASP2 -0.6109 39 CA 2.2819 3.2940 -0.2356 C.3 2 ASP2 0.0446 40 CB 2.9352 4.6683 -0.0449 C.3 2 ASP2 -0.3776 41 CG 2.2251 5.6933 -0.8701 C.2 2 ASP2 0.6499 42 OD1 1.4604 6.4854 -0.0710 O.3 2 ASP2 -0.5722 43 OD2 2.2665 5.8680 -2.0568 O.2 2 ASP2 -0.4879 44 C 3.0850 2.2790 0.6150 C.2 2 ASP2 0.5442 45 O 3.3737 2.4997 1.7749 O.2 2 ASP2 -0.5425 46 N 3.4192 1.1121 -0.0170 N.am 3 UNK3 -0.5453 47 C 4.1543 0.0812 0.7021 C.3 3 UNK3 -0.0189 48 C 3.7481 -1.3442 0.2548 C.3 3 UNK3 -0.1224 49 C 2.2424 -1.5575 0.4760 C.3 3 UNK3 -0.2772 50 C 1.8590 -2.9965 0.1125 C.3 3 UNK3 -0.2563 51 C 2.2501 -3.3090 -1.3385 C.3 3 UNK3 -0.2657 52 C 3.7498 -3.0736 -1.5603 C.3 3 UNK3 -0.2606 53 C 4.1163 -1.6251 -1.2114 C.3 3 UNK3 -0.2747 54 C 5.6604 0.2898 0.4588 C.2 3 UNK3 0.5609 55 O 6.1236 1.0167 -0.3884 O.2 3 UNK3 -0.5037 56 N 6.4792 -0.3968 1.3450 N.am 4 ASP4 -0.6036 57 CA 7.9242 -0.3120 1.2195 C.3 4 ASP4 0.0282 58 CB 8.5584 0.1104 2.5634 C.3 4 ASP4 -0.3806 59 CG 9.0325 1.5256 2.4695 C.2 4 ASP4 0.6538 60 OD1 8.5509 2.2606 3.4992 O.3 4 ASP4 -0.5451 61 OD2 9.7529 2.0038 1.6332 O.2 4 ASP4 -0.5137 62 C 8.4811 -1.6982 0.8429 C.2 4 ASP4 0.5494 63 O 7.8646 -2.7301 0.9972 O.2 4 ASP4 -0.5228 64 N 9.7570 -1.6710 0.3281 N.am 5 PHE5 -0.5884 65 CA 10.4278 -2.9067 -0.0471 C.3 5 PHE5 0.0409 66 C 11.3669 -3.3081 1.0879 C.2 5 PHE5 0.5994 67 O 11.6823 -2.6842 2.0626 O.2 5 PHE5 -0.4887 68 OXT 11.8518 -4.5521 0.8516 O.3 5 PHE5 -0.5649 69 CB 11.2495 -2.7232 -1.3389 C.3 5 PHE5 -0.3123 70 CG 10.3631 -2.2356 -2.4439 C.ar 5 PHE5 0.0114 71 CD1 10.5015 -0.9348 -2.9306 C.ar 5 PHE5 -0.1713 72 CE1 9.6537 -0.4758 -3.9369 C.ar 5 PHE5 -0.1302 73 CZ 8.6674 -1.3114 -4.4571 C.ar 5 PHE5 -0.1548 74 CE2 8.5313 -2.6115 -3.9720 C.ar 5 PHE5 -0.1336 75 CD2 9.3784 -3.0752 -2.9698 C.ar 5 PHE5 -0.1682 76 H -9.7023 -1.0964 1.4357 H 0 UNK0 0.1539 77 H -10.7741 0.2072 0.7929 H 0 UNK0 0.1436 78 H -11.0040 -1.2697 -1.3803 H 0 UNK0 0.1859 79 H -13.2463 -0.1995 0.4041 H 0 UNK0 0.1564 80 H -15.2535 -1.2575 1.4151 H 0 UNK0 0.1478 81 H -15.3251 -3.6962 1.8151 H 0 UNK0 0.1485 82 H -8.1994 -2.4493 -1.2012 H 0 UNK0 0.1655 83 H -7.3627 -4.7930 -1.1449 H 0 UNK0 0.1508 84 H -8.8075 -6.6257 -0.3236 H 0 UNK0 0.1486 85 H -11.1159 -6.1570 0.4716 H 0 UNK0 0.1533 86 H -13.3854 -5.1343 1.2207 H 0 UNK0 0.1554 87 H -3.8866 3.1915 0.4887 H 0 UNK0 0.1768 88 H -3.6407 1.7721 1.5499 H 0 UNK0 0.1581 89 H -6.2470 2.0107 0.9752 H 0 UNK0 0.1989 90 H -4.5783 2.8743 -2.1850 H 0 UNK0 0.1697 91 H -5.0875 4.9103 -3.4769 H 0 UNK0 0.1554 92 H -7.1336 6.2312 -2.9842 H 0 UNK0 0.1500 93 H -8.6593 5.5189 -1.1591 H 0 UNK0 0.1522 94 H -8.1480 3.4858 0.1676 H 0 UNK0 0.1663 95 H -7.7166 1.1322 -2.4849 H 0 UNK0 0.1374 96 H -6.1124 0.3335 -2.3860 H 0 UNK0 0.1733 97 H -7.5894 -0.6058 -2.0579 H 0 UNK0 0.1660 98 HA -1.3649 3.0642 1.4085 H 1 LEU1 0.1563 99 HB1 -2.0061 0.6534 2.2280 H 1 LEU1 0.1537 100 HB2 -0.7014 0.0336 1.2212 H 1 LEU1 0.1643 101 HG 0.9293 1.6200 2.4698 H 1 LEU1 0.1489 102 HD11 0.1320 2.4522 4.7107 H 1 LEU1 0.1514 103 HD12 -0.7470 3.2380 3.4040 H 1 LEU1 0.1344 104 HD13 -1.5192 1.9489 4.3383 H 1 LEU1 0.1457 105 HD21 0.7239 -0.8253 2.9996 H 1 LEU1 0.1444 106 HD22 1.0325 0.1124 4.4638 H 1 LEU1 0.1491 107 HD23 -0.5928 -0.4984 4.1328 H 1 LEU1 0.1451 108 H -2.2047 1.1352 -0.7029 H 1 LEU1 0.2957 109 H 0.6717 4.0030 0.9468 H 2 ASP2 0.3266 110 HA 2.2690 3.0071 -1.3253 H 2 ASP2 0.1883 111 HB1 2.9549 4.9481 1.0372 H 2 ASP2 0.2081 112 HB2 4.0095 4.6241 -0.3440 H 2 ASP2 0.2029 113 HD1 0.9545 7.1765 -0.5583 H 2 ASP2 0.3563 114 H 3.1341 0.9089 -0.9652 H 3 UNK3 0.3347 115 H 3.9503 0.1982 1.8085 H 3 UNK3 0.1856 116 H 4.3046 -2.0744 0.8961 H 3 UNK3 0.1464 117 H 1.9745 -1.3421 1.5261 H 3 UNK3 0.1310 118 H 1.6523 -0.8449 -0.1372 H 3 UNK3 0.1638 119 H 2.3520 -3.7087 0.7992 H 3 UNK3 0.1325 120 H 0.7715 -3.1413 0.2500 H 3 UNK3 0.1321 121 H 1.9867 -4.3522 -1.5862 H 3 UNK3 0.1269 122 H 1.6632 -2.6732 -2.0287 H 3 UNK3 0.1421 123 H 4.3429 -3.7744 -0.9428 H 3 UNK3 0.1397 124 H 4.0184 -3.2912 -2.6094 H 3 UNK3 0.1323 125 H 3.5866 -0.9337 -1.8926 H 3 UNK3 0.1417 126 H 5.1960 -1.4544 -1.3850 H 3 UNK3 0.1448 127 H 6.1240 -1.1261 1.9490 H 4 ASP4 0.3252 128 HA 8.1827 0.4332 0.4025 H 4 ASP4 0.2105 129 HB1 7.8332 -0.0134 3.4010 H 4 ASP4 0.2032 130 HB2 9.4185 -0.5433 2.8392 H 4 ASP4 0.1985 131 HD1 8.8128 3.2146 3.4686 H 4 ASP4 0.3563 132 H 10.2723 -0.8068 0.2261 H 5 PHE5 0.3326 133 HA 9.6607 -3.7284 -0.1889 H 5 PHE5 0.2057 134 HXT 12.4516 -4.8912 1.5597 H 5 PHE5 0.3594 135 HB1 12.0974 -2.0290 -1.1677 H 5 PHE5 0.1620 136 HB2 11.7219 -3.6929 -1.6153 H 5 PHE5 0.1788 137 HD1 11.2646 -0.2733 -2.5260 H 5 PHE5 0.1525 138 HE1 9.7589 0.5408 -4.3130 H 5 PHE5 0.1516 139 HZ 8.0034 -0.9492 -5.2393 H 5 PHE5 0.1517 140 HE2 7.7588 -3.2634 -4.3746 H 5 PHE5 0.1492 141 HD2 9.2664 -4.0893 -2.5916 H 5 PHE5 0.1529 @BOND 1 1 17 2 2 2 3 1 3 2 17 1 4 3 4 1 5 3 76 1 6 3 77 1 7 4 5 1 8 4 9 1 9 4 78 1 10 5 6 ar 11 5 15 ar 12 6 7 ar 13 6 79 1 14 7 8 ar 15 7 80 1 16 8 16 ar 17 8 81 1 18 9 10 ar 19 9 14 ar 20 10 11 ar 21 10 82 1 22 11 12 ar 23 11 83 1 24 12 13 ar 25 12 84 1 26 13 14 ar 27 13 85 1 28 14 15 1 29 15 16 ar 30 16 86 1 31 17 28 am 32 18 19 1 33 18 37 1 34 18 87 1 35 18 88 1 36 19 20 2 37 19 21 1 38 21 22 1 39 21 28 1 40 21 89 1 41 22 23 ar 42 22 27 ar 43 23 24 ar 44 23 90 1 45 24 25 ar 46 24 91 1 47 25 26 ar 48 25 92 1 49 26 27 ar 50 26 93 1 51 27 94 1 52 28 29 1 53 29 95 1 54 29 96 1 55 29 97 1 56 30 31 2 57 31 32 1 58 31 38 am 59 32 33 1 60 32 37 1 61 32 98 1 62 33 34 1 63 33 99 1 64 33 100 1 65 34 35 1 66 34 36 1 67 34 101 1 68 35 102 1 69 35 103 1 70 35 104 1 71 36 105 1 72 36 106 1 73 36 107 1 74 37 108 1 75 38 39 1 76 38 109 1 77 39 40 1 78 39 44 1 79 39 110 1 80 40 41 1 81 40 111 1 82 40 112 1 83 41 42 1 84 41 43 2 85 42 113 1 86 44 45 2 87 44 46 am 88 46 47 1 89 46 114 1 90 47 48 1 91 47 54 1 92 47 115 1 93 48 49 1 94 48 53 1 95 48 116 1 96 49 50 1 97 49 117 1 98 49 118 1 99 50 51 1 100 50 119 1 101 50 120 1 102 51 52 1 103 51 121 1 104 51 122 1 105 52 53 1 106 52 123 1 107 52 124 1 108 53 125 1 109 53 126 1 110 54 55 2 111 54 56 am 112 56 57 1 113 56 127 1 114 57 58 1 115 57 62 1 116 57 128 1 117 58 59 1 118 58 129 1 119 58 130 1 120 59 60 1 121 59 61 2 122 60 131 1 123 62 63 2 124 62 64 am 125 64 65 1 126 64 132 1 127 65 66 1 128 65 69 1 129 65 133 1 130 66 67 2 131 66 68 1 132 68 134 1 133 69 70 1 134 69 135 1 135 69 136 1 136 70 71 ar 137 70 75 ar 138 71 72 ar 139 71 137 1 140 72 73 ar 141 72 138 1 142 73 74 ar 143 73 139 1 144 74 75 ar 145 74 140 1 146 75 141 1