46255296 -OEChem-04252402503D 57 59 0 0 0 0 0 0 0999 V2000 0.3015 0.7922 0.4447 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4056 -1.6133 -1.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9619 1.9300 -0.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 1.0743 -0.9693 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1674 -0.5154 0.8765 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8006 -0.6768 0.0778 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5795 -2.3169 -0.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4053 -0.3720 0.1369 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 0.5233 1.5868 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 0.7119 0.7543 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1445 -1.6256 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4179 0.4181 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1730 0.3952 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4463 -2.4026 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6895 -0.4069 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3201 -0.2116 1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 1.1537 1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 2.0029 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 0.2277 0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 1.7785 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7699 2.5208 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9970 0.8543 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4257 3.7357 -1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1747 0.0381 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3151 -1.0904 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1784 0.3747 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4587 -1.8824 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3221 -0.4173 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4622 -1.5459 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6594 -3.4544 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7143 -1.4149 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4445 -2.2673 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0380 0.7203 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6626 1.3257 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4101 1.4254 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6106 0.4730 -0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2643 -3.3073 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8650 -2.7137 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1512 -0.6498 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4224 0.1582 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8528 -0.1847 2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0549 -1.2526 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 2.1845 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 1.0575 2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1018 1.2988 2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 2.9971 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 1.8626 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3518 3.7762 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9521 3.7749 -2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6975 4.6261 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 -1.3712 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1069 1.2457 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5033 -2.7442 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1011 -0.1503 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8668 -4.1785 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6770 -3.1621 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6123 -3.9512 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 6 19 2 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 45 1 0 0 0 0 10 20 1 0 0 0 0 10 22 2 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 46255296 > 1.4 > 1 20 70 31 117 14 80 88 96 59 63 43 46 91 49 94 100 120 85 16 79 73 23 65 53 107 36 45 106 61 38 119 57 69 34 72 17 39 89 101 13 114 37 27 18 51 102 112 90 52 50 58 108 35 103 92 95 30 93 19 24 110 4 68 42 113 105 67 21 33 75 60 32 84 15 12 64 10 26 81 76 29 6 44 25 77 40 111 74 22 97 109 99 9 47 115 71 55 8 3 118 11 98 82 62 48 5 41 54 86 87 66 56 83 28 104 78 2 7 116 > 35 1 1.09 10 -0.57 11 0.27 12 0.27 13 0.27 14 0.28 15 0.28 16 0.3 17 0.17 18 0.29 19 0.57 2 -0.56 20 0.05 21 -0.04 22 0.43 23 0.18 24 0.05 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.28 30 0.28 4 -0.65 45 0.37 5 -0.65 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.36 8 -0.81 9 -0.73 > 11.2 > 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 5 3 10 20 21 22 rings 6 2 8 11 12 14 15 rings 6 24 25 26 27 28 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C1CCC000000001 > 51.6619 > 50.766 > 10076449 9 18059858376711309728 10258705 36 18272939301932167838 10280341 67 10231493895405028027 11135926 11 12967128276863392356 11315181 36 16226054370602853449 11411753 29 17846491526665587864 11497681 19 18410854343742879950 11578821 258 7853559219940703878 11607047 74 18122344846537013596 11756154 67 18336546131693348103 12082328 90 18059574646819181360 125118 31 8790593820146854178 12539745 222 17703795812975860969 13668630 136 18272084981454485256 13673619 4 18273209824699523337 14344974 52 11674881109224847163 14444916 359 16845575318417526126 150020 25 18409442587834584980 15392192 29 18113627785729226297 15461852 350 18186519890921015820 15510800 12 18411704318193128355 1577012 14 17458904825941369896 15979999 66 17386001793134494012 16991971 28 18333732446091427596 16992752 21 18260266343736651173 16993089 31 17988366966726621454 17134984 74 18342739573719380602 1754911 235 17385725786061775540 1818759 1 18272371983568919451 18335252 98 18201997751388253208 18643901 69 18409730651844846745 20105231 36 18202282519697940598 2026 5 18130509631027325038 21130971 5 18201447994583218174 21130990 3 18341897441748065691 21133410 32 14924525147199099193 21150785 3 17676488341718780536 21267235 1 18272931639282359977 21585481 151 18271247218557141275 21781051 124 18201998816461261258 21781055 127 12535355649205328472 21792934 111 12107779728112201308 21792965 96 18113612380309367797 21927370 108 17918278653833323769 23559900 14 17971177378833814285 23576562 1 16371583624952277470 246663 6 17632858633548928616 255183 451 18336263530633768484 3004659 81 17531234107147326153 306946 40 12829206707181047838 393628 179 8502383217750643267 397638 26 10231751189293030496 4339292 15 18412255134299124134 45377200 153 18342174513771667226 4760202 170 13840265910194953622 5028188 123 18410577262428405992 504579 68 17458065963109404264 5047190 19 16951137291176060139 504843 32 13840281289929671880 54039377 194 18411420644134834583 5470011 282 18411699894545456172 563151 97 16588859050004733313 58083652 198 15266763460437331880 58260988 521 17775288274145836020 5937810 71 13046485533879595319 6058803 2 16809800345065221321 636775 72 8214151759272454367 636775 8 18411421721517472014 9995097 26 18413672426800000224 999808 66 17846495928510491549 > 571.08 33.5 3.08 1.29 42.29 0.21 0.06 -31.49 -10.75 -5.74 -0.75 0.82 0.26 2.61 > 1183.581 > 328.3 > 2 5 10 $$$$