54742344 -OEChem-04192420453D 40 42 0 0 0 0 0 0 0999 V2000 1.9435 -2.3557 1.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 1.8951 1.2472 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 0.4902 3.3624 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2337 1.0349 -0.8868 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 0.1077 0.2089 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 1.0422 -3.2872 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -1.2669 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1646 -2.0623 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 -0.1561 1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9401 -1.4657 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 0.7114 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 0.8898 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2397 -1.8425 -1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 -3.4196 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 0.4837 1.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 -3.1863 -1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 -3.9793 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6845 0.5085 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3667 2.0316 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 1.2692 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5070 2.7922 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0758 1.0249 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7363 2.4109 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2117 1.0212 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6373 0.9982 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6996 1.0228 -2.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 -1.2623 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 -4.0651 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9626 -3.6066 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 -5.0253 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7709 -0.3687 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 2.3367 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7814 0.9744 0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4384 3.6802 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6274 -1.8882 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9017 1.4611 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6241 3.0034 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 0.9418 3.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 0.0907 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1664 1.8693 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 35 1 0 0 0 0 2 11 2 0 0 0 0 3 15 1 0 0 0 0 3 38 1 0 0 0 0 4 24 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 26 3 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 22 2 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 19 32 1 0 0 0 0 20 23 2 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 54742344 > 0.8 > 1 20 18 28 29 27 30 24 26 11 25 14 15 2 21 7 22 10 16 9 23 4 6 5 17 3 12 8 13 19 > 38 1 -0.53 10 0.05 11 0.62 12 0.12 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 0.49 25 0.26 26 0.36 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 36 0.15 37 0.15 38 0.45 4 -0.57 5 -0.29 6 -0.56 7 0.12 8 0.03 9 0.01 > 4 > 8 1 1 donor 1 2 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 6 12 18 19 20 21 23 rings 6 5 7 8 9 10 11 rings 6 7 8 13 14 16 17 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 18 > 03434D4800000001 > 99.7361 > 40.619 > 10165383 225 18272104781258864649 10190108 129 18122366806915710715 10674148 151 16772688619471424048 107951 10 18342468053189667439 11578080 2 17414725559489183312 11640471 11 17749663078014251036 12160290 23 18198606921441271219 12293681 25 17060344050247737758 12553582 1 17905869724378941323 12788726 201 17975967988241757601 12895836 83 18335711571606893092 12895837 130 17825409611290251604 13140716 1 18055322818027042379 13149001 5 17917428786667742376 133893 2 17833848078947554433 13583140 156 16590812843564884771 14022347 108 17688576578296885595 1454969 45 18336833078616090871 14790565 3 18200033928414749289 15163728 17 18117860814289585413 15475509 8 17983865768065960975 16752209 62 18268411603068406955 16945 1 17980453952950221667 17899979 19 17902241010133390470 19591789 44 18271230648050865787 20642791 178 17908432346226579656 20693207 138 17701832200608208380 20739085 24 17263842486623680763 21285901 2 17341234240737560575 21344244 181 17275098466662109143 21641784 216 18191566731566826039 21756936 100 17531819072860513376 22149856 69 18197767818872755309 22182313 1 17345183605158219746 22620623 9 18199757018840152302 2334 1 18126538259103855443 23419403 2 17401829172631994715 23557571 272 17843675801819052488 23559900 14 17833819487798696345 312425 83 18119557520472936612 350125 39 18269818879310390691 3729539 64 17985288282297230510 458136 41 18199470965950342011 474 4 16515691043553932124 484985 159 16913175505449596318 57527293 21 18041288652142333329 58260988 647 16056614152789422597 633830 44 17240206547470447520 7288768 16 16154853403892712772 7808743 9 18338784736576294144 81228 2 17909247415525014851 > 501.63 8.49 3.99 2.23 2.38 4.31 0.05 -7.98 4.77 -3.54 1.54 3.59 -0.71 -0.99 > 1098.661 > 266.6 > 2 5 10 $$$$