54751361 -OEChem-03282416263D 53 54 0 1 0 0 0 0 0999 V2000 1.4958 2.3581 1.8577 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 4.2966 -0.0264 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5868 2.2108 -0.6584 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 -3.5700 1.4015 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3569 -0.4569 -2.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3814 1.9478 -1.9746 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -0.9699 1.6292 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 0.4381 -1.3486 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 -0.2338 0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3193 -1.6155 -0.3855 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4837 -0.2019 -1.2358 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2347 -0.1030 0.9005 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8159 0.4840 0.9215 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.9858 0.5827 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2411 -1.5998 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9271 0.2004 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6345 -2.1870 1.0664 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0746 -2.0374 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7495 -0.6957 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 2.5769 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 2.8069 1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6755 1.5119 -1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1913 -0.9065 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9107 -1.6147 -0.6811 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3824 -3.0292 -0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -0.5745 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5961 -0.8021 -0.2749 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8081 -0.2193 1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8265 0.3908 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 0.3559 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5293 -2.1713 0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9193 -1.7405 2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 -1.6833 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1556 -2.2172 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6091 -2.8194 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1704 -0.2421 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 2.1078 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 3.8734 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 2.6924 2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6199 2.4991 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5275 -3.9099 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 -1.0528 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0396 0.3777 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 -3.6192 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3157 -3.0205 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -3.5464 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 -2.3736 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7976 -1.8795 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8337 -0.3843 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1288 -0.6837 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6106 0.8589 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3966 -0.6718 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4525 -0.3254 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 22 1 0 0 0 0 4 17 1 0 0 0 0 4 41 1 0 0 0 0 5 19 1 0 0 0 0 5 43 1 0 0 0 0 6 22 2 0 0 0 0 7 23 2 0 0 0 0 8 26 2 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 9 36 1 0 0 0 0 10 24 1 0 0 0 0 10 26 1 0 0 0 0 10 47 1 0 0 0 0 11 27 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 54751361 > 1 > 1 27 3 18 13 37 38 25 19 20 17 14 7 29 35 11 23 12 31 8 34 10 33 5 22 6 26 9 32 21 30 2 28 16 24 15 36 4 > 30 1 -0.29 10 -0.73 11 -0.99 12 0.14 13 0.3 14 0.28 16 -0.12 17 0.28 18 0.14 19 -0.06 2 -0.29 20 0.58 22 0.71 23 0.57 24 0.36 26 0.57 27 0.33 3 -0.43 36 0.37 4 -0.68 41 0.4 43 0.45 47 0.37 5 -0.53 52 0.36 53 0.36 6 -0.57 7 -0.57 8 -0.57 9 -0.73 > 8.2 > 12 1 10 donor 1 11 cation 1 11 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 6 12 15 16 17 18 19 rings 6 3 12 13 14 16 22 rings > 28 > 6 > 0 > 0 > 0 > 0 > 1 > 20 > 0343708100000001 > 63.7517 > 60.919 > 10675989 125 17471844810674067517 11115154 58 17631430338608287565 121448 382 17894640231445324986 12166972 35 17895203242113519588 12173636 292 17760949349845704721 12553582 1 18412542085643987059 12596602 18 17968088738758993280 12788726 201 18125713496649932169 13911987 19 18339088184900720262 14856354 85 13254507708666943172 17349148 13 18041288690528065078 17357779 13 18343013410903750417 1813 80 17631471070985372261 18927931 339 18059586732830408678 20871999 31 18337102372490517791 22182313 1 18269257118867543448 23402539 116 18412832365330118866 23557571 272 18129113238152776156 23558518 356 17547848551838451651 23559900 14 18262790882257397233 329604 57 18335145336018957086 3493558 16 16663759139356379798 4280585 95 18339065077675947874 469060 322 18267890366037513338 57527585 103 17388860493348925594 6669772 16 17693099982340256740 6913067 236 18131056126950115138 81228 2 18126837201949578641 > 529.81 10.34 4.14 1.73 14.42 2.49 -0.06 -6.32 -2.97 -2.07 0.77 -0.92 0.17 1.55 > 1078.811 > 306.1 > 2 5 10 $$$$