44487354 -OEChem-04182421513D 75 78 0 1 0 0 0 0 0999 V2000 0.4598 0.9181 -0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 4.5734 -0.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2486 3.7363 3.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1561 -2.0500 7.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -0.8691 -5.3708 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 3.4531 0.3178 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 -1.0917 1.2932 N 0 0 1 0 0 0 0 0 0 0 0 0 0.2505 -0.4041 -3.4156 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4954 -5.4092 -3.9647 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 1.1561 0.6478 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7687 0.3103 -0.4968 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6155 2.6244 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 -1.1043 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1392 4.0556 1.6201 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7122 0.5598 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4510 3.7544 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 1.6414 -2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2644 3.0373 -2.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 3.6240 2.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 5.5726 1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -2.4063 1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 -0.6909 1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1759 0.9877 -3.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 3.7839 -3.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 -2.3119 3.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 1.7341 -4.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 3.1286 -4.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0267 -3.0078 4.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8825 -1.5281 4.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 -1.2260 -4.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 -2.9201 5.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 -1.4403 5.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1226 -2.1363 6.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 -2.6782 -4.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 -3.6167 -4.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1225 -3.1037 -3.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8324 -1.2309 8.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6111 -4.9579 -4.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 -4.4679 -3.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7036 1.1923 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 0.2283 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3805 3.0986 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0117 2.6662 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -1.6067 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 -1.6832 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 3.7171 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6073 -0.4713 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 1.1409 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 0.5689 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 2.5750 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 4.2287 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1737 5.8746 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2206 6.0150 2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5858 6.0332 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 -2.8550 1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 -3.1135 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 -0.7460 2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1683 -1.3223 0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 0.3513 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1457 4.8704 -3.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 1.2776 -5.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0664 3.7067 -5.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -0.8581 -2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1263 3.4418 3.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 -3.6212 3.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6494 -0.9844 3.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8197 -3.4641 6.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6073 -0.8147 5.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8257 -3.3275 -5.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -2.4223 -3.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8429 -1.6149 8.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6572 -1.2778 9.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7296 -0.1812 7.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2722 -5.7295 -4.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2202 -4.8516 -2.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 64 1 0 0 0 0 4 33 1 0 0 0 0 4 37 1 0 0 0 0 5 30 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 30 1 0 0 0 0 8 63 1 0 0 0 0 9 38 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 60 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 28 31 1 0 0 0 0 28 65 1 0 0 0 0 29 32 2 0 0 0 0 29 66 1 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 31 67 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 69 1 0 0 0 0 36 39 2 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 M END > 44487354 > 1.2 > 1 7 15 30 10 13 11 33 27 29 16 8 35 18 25 44 26 14 22 5 38 4 9 3 37 40 31 20 41 19 21 36 6 42 32 39 2 34 28 12 24 43 23 17 > 49 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.28 38 0.16 39 0.16 4 -0.36 5 -0.57 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.37 64 0.4 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 74 0.15 75 0.15 8 -0.55 9 -0.62 > 11 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 9 34 35 36 38 39 rings > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02A6D2BA00000001 > 149.7589 > 60.9 > 10190108 129 16023305676123208879 10290309 65 15105123002039322004 10462674 296 14662068542809457906 10940486 97 15672850453837506484 11093857 51 13932212784103728551 11227688 84 14947204854669058830 11488393 25 16097608417381599043 11513181 2 15377020377752399919 1361 2 15228414887183831005 15444296 121 15819218588309216110 18393751 57 15683279248723625033 18608769 82 15459206617245120323 19319366 153 14877694434115057527 19611394 137 15604733599673363171 20511986 3 14948625036606926891 22899556 105 16314908181750016986 22956985 138 15449360550562992382 23559900 14 15239934311673105469 3504750 166 14666287055154863083 42626532 9 16094233921960538311 4280585 95 15456674390152027397 4394409 98 15315380412192101380 5265222 85 15391659103744961589 6700243 42 16904049602025950186 > 753.33 14.24 8.83 1.4 22.13 2.43 0.39 -17.68 0.69 -6.94 -2.05 0.56 0.1 0.31 > 1608.355 > 413.8 > 2 5 10 $$$$