@MOLECULE (3s,6s,7s,9as,3's,6's,7's,9a's)-n,n'-(1,4-phenylenebis{4,1-butanediyl-1h-1,2,3-triazole-1,4-diyl[(s)-phenylmethylene]})bis[7-(hydroxymethyl)-6-{[(2s)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1h-pyrrolo[1,2-a]azepine-3-carboxamide] 174 182 0 0 0 SMALL GASTEIGER @ATOM 1 C 15.3133 0.4964 0.5470 C.2 1 UNL1111111111 0.5814 2 N 15.0381 0.5129 -1.8819 N.3 1 UNL1111111111 -0.5435 3 O 16.0305 0.4559 1.5279 O.2 1 UNL1111111111 -0.5691 4 C 15.6375 -0.2426 -0.7633 C.3 1 UNL1111111111 -0.0421 5 C 17.1577 -0.4619 -0.8689 C.3 1 UNL1111111111 -0.2869 6 C 17.9521 0.8402 -0.9435 C.3 1 UNL1111111111 -0.4363 7 C -17.9201 0.9222 1.0063 C.3 1 UNL1111111111 -0.4364 8 C 14.6356 -0.3548 -3.0049 C.3 1 UNL1111111111 -0.2732 9 C -14.6108 -0.3088 3.0315 C.3 1 UNL1111111111 -0.2733 10 O -16.0391 0.4733 -1.4965 O.2 1 UNL1111111111 -0.5691 11 O 9.8261 1.6328 -1.6544 O.2 1 UNL1111111111 -0.5227 12 O -9.8453 1.6176 1.6588 O.2 1 UNL1111111111 -0.5229 13 O 11.5711 0.9805 2.3061 O.2 1 UNL1111111111 -0.5850 14 O -11.5628 0.9665 -2.3112 O.2 1 UNL1111111111 -0.5842 15 O 15.9980 4.6636 2.6680 O.3 1 UNL1111111111 -0.5669 16 O -15.9854 4.6493 -2.6957 O.3 1 UNL1111111111 -0.5671 17 C 13.9583 -3.4487 -0.1769 C.ar 1 UNL1111111111 -0.1634 18 C -13.9918 -3.4282 0.2141 C.ar 1 UNL1111111111 -0.1634 19 C 13.3230 -3.4873 -1.4180 C.ar 1 UNL1111111111 -0.1490 20 C 13.4802 -2.5990 0.8166 C.ar 1 UNL1111111111 -0.1412 21 C -13.3469 -3.4691 1.4502 C.ar 1 UNL1111111111 -0.1492 22 C -13.5097 -2.5915 -0.7886 C.ar 1 UNL1111111111 -0.1414 23 C 12.2180 -2.6779 -1.6613 C.ar 1 UNL1111111111 -0.1502 24 C 12.3696 -1.7894 0.5764 C.ar 1 UNL1111111111 -0.1477 25 C -12.2299 -2.6723 1.6799 C.ar 1 UNL1111111111 -0.1492 26 C -12.3855 -1.7967 -0.5629 C.ar 1 UNL1111111111 -0.1472 27 C 0.6066 -1.4147 -0.2678 C.ar 1 UNL1111111111 -0.1687 28 C -0.6124 -1.4462 0.4043 C.ar 1 UNL1111111111 -0.1687 29 C 0.5969 -3.8244 -0.3969 C.ar 1 UNL1111111111 -0.1699 30 C -0.6164 -3.8563 0.2824 C.ar 1 UNL1111111111 -0.1700 31 C 8.2355 -2.0217 -0.1485 C.ar 1 UNL1111111111 -0.1154 32 C -8.2391 -2.0337 0.1274 C.ar 1 UNL1111111111 -0.1158 33 C -17.1511 -0.3950 0.9279 C.3 1 UNL1111111111 -0.2869 34 C 3.6524 -3.0540 -0.4511 C.3 1 UNL1111111111 -0.2560 35 C -3.6657 -3.0918 0.4232 C.3 1 UNL1111111111 -0.2562 36 C 5.0199 -2.7836 -1.0800 C.3 1 UNL1111111111 -0.2955 37 C -5.0335 -2.8523 1.0641 C.3 1 UNL1111111111 -0.2954 38 C 15.6614 3.3005 2.4444 C.3 1 UNL1111111111 -0.0011 39 C -15.6518 3.2880 -2.4568 C.3 1 UNL1111111111 -0.0012 40 C 2.5324 -2.5696 -1.3867 C.3 1 UNL1111111111 -0.2818 41 C -2.5442 -2.6991 1.3992 C.3 1 UNL1111111111 -0.2818 42 C 14.3868 4.0283 0.4178 C.3 1 UNL1111111111 -0.2667 43 C -14.3694 4.0358 -0.4433 C.3 1 UNL1111111111 -0.2665 44 C 13.1142 3.9727 -0.4330 C.3 1 UNL1111111111 -0.3173 45 C -13.0995 3.9762 0.4108 C.3 1 UNL1111111111 -0.3177 46 C 10.6275 4.5359 -0.4402 C.3 1 UNL1111111111 -0.3024 47 C -10.6123 4.5337 0.4201 C.3 1 UNL1111111111 -0.3021 48 C 9.4185 3.7606 0.1060 C.3 1 UNL1111111111 -0.2827 49 C -9.4050 3.7400 -0.1024 C.3 1 UNL1111111111 -0.2830 50 C 6.1298 -3.4686 -0.2619 C.3 1 UNL1111111111 -0.0747 51 C -6.1429 -3.4961 0.2125 C.3 1 UNL1111111111 -0.0748 52 N 9.1024 -2.7983 -2.0737 N.ar 1 UNL1111111111 -0.2185 53 N -9.1158 -2.8500 2.0317 N.ar 1 UNL1111111111 -0.2184 54 N 8.0015 -3.4453 -1.8765 N.ar 1 UNL1111111111 -0.0501 55 N -8.0192 -3.5002 1.8212 N.ar 1 UNL1111111111 -0.0499 56 N -15.0037 0.5542 1.9013 N.3 1 UNL1111111111 -0.5432 57 N 10.2787 0.0958 -0.0468 N.am 1 UNL1111111111 -0.6147 58 N -10.2812 0.0804 0.0468 N.am 1 UNL1111111111 -0.6144 59 N 14.1078 1.1556 0.5697 N.am 1 UNL1111111111 -0.5826 60 N -14.0958 1.1586 -0.5677 N.am 1 UNL1111111111 -0.5830 61 C -15.3096 0.5160 -0.5248 C.2 1 UNL1111111111 0.5815 62 C 10.0218 1.3745 -0.4879 C.2 1 UNL1111111111 0.5547 63 C -10.0287 1.3591 0.4900 C.2 1 UNL1111111111 0.5545 64 C 12.1512 1.8790 1.7133 C.2 1 UNL1111111111 0.5641 65 C -12.1406 1.8685 -1.7216 C.2 1 UNL1111111111 0.5641 66 C 1.2167 -2.6028 -0.6723 C.ar 1 UNL1111111111 -0.0010 67 C -1.2290 -2.6664 0.6838 C.ar 1 UNL1111111111 -0.0010 68 C 11.7359 -1.8243 -0.6633 C.ar 1 UNL1111111111 -0.0351 69 C -11.7448 -1.8310 0.6730 C.ar 1 UNL1111111111 -0.0349 70 C 9.3134 -1.8904 -1.0308 C.ar 1 UNL1111111111 -0.0315 71 C -9.3181 -1.9160 1.0104 C.ar 1 UNL1111111111 -0.0318 72 C 14.2666 3.3521 1.7904 C.3 1 UNL1111111111 -0.1566 73 C -14.2544 3.3439 -1.8087 C.3 1 UNL1111111111 -0.1566 74 C -15.6291 -0.2029 0.7980 C.3 1 UNL1111111111 -0.0423 75 C 11.8365 4.0643 0.4067 C.3 1 UNL1111111111 0.1170 76 C -11.8199 4.0592 -0.4269 C.3 1 UNL1111111111 0.1173 77 C 10.0143 2.4454 0.6324 C.3 1 UNL1111111111 0.0209 78 C -10.0062 2.4283 -0.6314 C.3 1 UNL1111111111 0.0214 79 C 10.5086 -0.9933 -1.0001 C.3 1 UNL1111111111 0.1105 80 C -10.5075 -1.0107 0.9982 C.3 1 UNL1111111111 0.1101 81 C 13.6882 1.9237 1.7400 C.3 1 UNL1111111111 0.0181 82 C -13.6781 1.9152 -1.7464 C.3 1 UNL1111111111 0.0188 83 N 11.4218 2.7503 0.9488 N.am 1 UNL1111111111 -0.5174 84 N -11.4092 2.7400 -0.9588 N.am 1 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16.8771 4.7299 3.0824 H 1 UNL1111111111 0.3138 104 H -16.8689 4.7133 -3.1015 H 1 UNL1111111111 0.3138 105 H 14.8174 -4.0862 0.0163 H 1 UNL1111111111 0.1461 106 H -14.8618 -4.0540 0.0319 H 1 UNL1111111111 0.1460 107 H 13.6832 -4.1597 -2.1934 H 1 UNL1111111111 0.1469 108 H 13.9699 -2.5627 1.7892 H 1 UNL1111111111 0.1562 109 H -13.7090 -4.1328 2.2321 H 1 UNL1111111111 0.1469 110 H -14.0074 -2.5537 -1.7571 H 1 UNL1111111111 0.1561 111 H 11.7056 -2.7309 -2.6247 H 1 UNL1111111111 0.1708 112 H 12.0230 -1.1341 1.3789 H 1 UNL1111111111 0.1729 113 H -11.7110 -2.7252 2.6399 H 1 UNL1111111111 0.1704 114 H -12.0341 -1.1531 -1.3731 H 1 UNL1111111111 0.1725 115 H 1.0829 -0.4586 -0.4762 H 1 UNL1111111111 0.1528 116 H -1.0835 -0.5142 0.7108 H 1 UNL1111111111 0.1529 117 H 1.0658 -4.7537 -0.7140 H 1 UNL1111111111 0.1525 118 H -1.0910 -4.8108 0.5008 H 1 UNL1111111111 0.1524 119 H 8.0090 -1.5178 0.7667 H 1 UNL1111111111 0.1926 120 H -8.0063 -1.5091 -0.7744 H 1 UNL1111111111 0.1925 121 H -17.3689 -1.0185 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1 12 6 92 1 13 6 93 1 14 7 33 1 15 7 94 1 16 7 95 1 17 7 96 1 18 8 2 1 19 8 97 1 20 8 98 1 21 8 99 1 22 9 56 1 23 9 100 1 24 9 101 1 25 9 102 1 26 10 61 2 27 15 38 1 28 15 103 1 29 16 104 1 30 17 20 ar 31 17 105 1 32 18 22 ar 33 18 106 1 34 19 17 ar 35 19 107 1 36 20 108 1 37 21 18 ar 38 21 109 1 39 22 110 1 40 23 19 ar 41 23 68 ar 42 23 111 1 43 24 20 ar 44 24 112 1 45 25 21 ar 46 25 69 ar 47 25 113 1 48 26 22 ar 49 26 114 1 50 27 66 ar 51 27 115 1 52 28 27 ar 53 28 67 ar 54 28 116 1 55 29 117 1 56 30 29 ar 57 30 118 1 58 31 119 1 59 32 71 ar 60 32 120 1 61 33 74 1 62 33 121 1 63 33 122 1 64 34 40 1 65 34 36 1 66 34 123 1 67 34 124 1 68 35 37 1 69 35 125 1 70 35 126 1 71 36 50 1 72 36 127 1 73 36 128 1 74 37 129 1 75 37 130 1 76 38 131 1 77 38 132 1 78 39 16 1 79 39 133 1 80 39 134 1 81 40 135 1 82 40 136 1 83 41 35 1 84 41 67 1 85 41 137 1 86 41 138 1 87 42 44 1 88 42 139 1 89 42 140 1 90 43 73 1 91 43 141 1 92 43 142 1 93 44 143 1 94 44 144 1 95 45 43 1 96 45 145 1 97 45 146 1 98 46 48 1 99 46 147 1 100 46 148 1 101 47 76 1 102 47 149 1 103 47 150 1 104 48 77 1 105 48 151 1 106 48 152 1 107 49 47 1 108 49 78 1 109 49 153 1 110 49 154 1 111 50 155 1 112 50 156 1 113 51 37 1 114 51 86 1 115 51 157 1 116 51 158 1 117 52 54 ar 118 52 70 ar 119 53 71 ar 120 54 85 ar 121 55 53 ar 122 55 86 ar 123 56 159 1 124 57 79 1 125 57 160 1 126 58 63 am 127 58 80 1 128 58 161 1 129 59 81 1 130 59 162 1 131 60 163 1 132 61 60 am 133 61 74 1 134 62 11 2 135 62 57 am 136 63 12 2 137 64 13 2 138 64 83 am 139 65 14 2 140 65 82 1 141 66 29 ar 142 66 40 1 143 67 30 ar 144 68 24 ar 145 69 26 ar 146 70 31 ar 147 71 80 1 148 72 38 1 149 72 42 1 150 72 164 1 151 73 39 1 152 73 165 1 153 74 56 1 154 74 166 1 155 75 44 1 156 75 46 1 157 75 83 1 158 75 167 1 159 76 45 1 160 76 84 1 161 76 168 1 162 77 62 1 163 77 169 1 164 78 63 1 165 78 84 1 166 78 170 1 167 79 68 1 168 79 70 1 169 79 171 1 170 80 69 1 171 80 172 1 172 81 64 1 173 81 72 1 174 81 173 1 175 82 60 1 176 82 73 1 177 82 174 1 178 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