54654971 -OEChem-04192413003D 67 70 0 1 0 0 0 0 0999 V2000 0.0558 2.7089 3.5714 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5644 1.3173 -0.4490 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 -0.7825 -0.3346 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 -2.6692 -1.8749 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -4.3649 0.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8780 2.5203 1.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 2.1925 -3.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8122 1.6516 0.2117 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2391 1.9262 -1.7245 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 -3.2483 0.9474 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9856 2.0855 -0.8280 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4315 -0.3965 -0.5617 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 -1.9615 0.8617 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3182 -1.9086 -0.3740 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1393 -1.6732 2.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 -0.4708 2.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 -0.6856 0.8524 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5748 -1.7454 -1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9427 0.4883 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -3.4106 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2961 -4.4085 1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 -2.4073 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 -2.0785 -1.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2145 1.8066 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5529 -1.8592 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -1.2056 -2.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1648 -0.9678 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5499 -0.6434 -2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 3.2783 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0514 2.9426 -2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2622 1.7095 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9809 1.9844 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5175 1.7439 2.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 1.8576 -3.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 2.2935 1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 2.0529 2.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 2.3277 2.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 -1.1442 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9206 -2.8242 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -1.5128 2.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 -2.5289 2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 0.4123 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 -0.3332 2.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5747 -1.6050 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2598 -0.7000 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -1.9268 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5940 0.3194 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 0.5798 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 -4.3025 2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 -5.3336 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3175 -4.4800 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0419 -2.1226 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 -0.9674 -3.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3234 1.4421 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0271 0.0157 -2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 3.8074 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 3.9218 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9857 -0.9349 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 3.8685 -2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 2.3533 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7581 1.9711 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5057 1.5258 2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 1.2571 -4.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 2.7637 -4.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5505 1.2699 -3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0390 2.5056 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7042 2.0741 4.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 12 1 0 0 0 0 2 31 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 5 20 2 0 0 0 0 6 24 2 0 0 0 0 7 30 1 0 0 0 0 7 34 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 24 1 0 0 0 0 11 29 1 0 0 0 0 11 54 1 0 0 0 0 12 27 1 0 0 0 0 12 58 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 32 61 1 0 0 0 0 33 36 2 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 37 2 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 M END > 54654971 > 1.2 > 2 35 77 114 99 158 19 122 149 54 52 127 156 74 135 177 82 144 145 29 175 157 153 111 151 94 128 53 121 93 65 166 124 32 41 169 75 89 139 162 45 100 64 69 117 109 7 88 96 118 133 97 142 138 104 25 43 167 154 61 20 8 12 130 102 159 98 134 59 48 24 40 137 161 115 168 126 148 28 68 165 107 91 10 163 173 62 132 79 34 72 172 50 119 146 58 84 136 129 83 27 174 16 116 36 140 110 103 15 47 141 81 31 160 108 147 60 155 125 51 123 170 11 87 143 112 22 56 21 13 76 26 85 152 120 30 113 171 57 49 131 38 18 66 46 105 90 106 71 86 17 55 101 14 67 70 23 92 164 176 150 80 37 78 5 63 39 95 1 33 3 9 6 44 73 4 42 > 44 1 -0.18 10 -0.66 11 -0.73 12 -0.76 13 0.3 14 0.28 17 0.28 18 0.28 19 0.06 2 1.45 20 0.54 21 0.3 22 0.09 23 0.08 24 0.57 25 -0.15 26 -0.15 27 0.2 28 -0.15 29 0.3 3 -0.56 30 0.28 31 -0.01 32 -0.15 33 -0.15 34 0.28 35 -0.15 36 -0.15 37 0.18 4 -0.36 5 -0.57 52 0.15 53 0.15 54 0.37 55 0.15 58 0.42 6 -0.57 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.56 8 -0.65 9 -0.65 > 10.4 > 12 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 22 23 25 26 27 28 rings 6 3 13 14 15 16 17 rings 6 31 32 33 35 36 37 rings > 37 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 0341F7FB00000002 > 101.8253 > 60.921 > 12156800 1 17621085174359563697 12786520 15 16397503134023574859 12788726 201 17843699990858910168 14289585 56 17900549973769866220 14932702 115 18124883618426197128 15297060 5 18202285831496995128 16067690 210 17489298715661719376 19319366 153 18341602686225703779 20764821 26 17703519791573458952 3493558 16 18413390938870251034 35225 105 16888697206238107445 463206 1 18410571837869121192 469060 322 18041550348203873279 5895379 119 17055265177662781194 6287921 2 17199396880150913033 > 711.13 8.58 5.4 3.56 1.95 2.83 -1.16 -5.99 0.07 -1.28 1.49 -0.77 -2.63 -2.73 > 1485.539 > 402.5 > 2 5 10 $$$$