25249
  -OEChem-07012622323D

 56 60  0     1  0  0  0  0  0999 V2000
   -5.4443   -1.2609    0.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608    0.2662   -0.1731 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -0.9962   -0.3226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    0.6952   -0.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9948    0.9455    0.2126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0592   -0.5853    0.2612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0968   -0.2763   -0.1584 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3934   -0.0854    0.3108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4908   -0.4878   -0.3516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1948   -1.7801   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   -1.6235    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    1.2792   -0.2939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4773    1.7647   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137    2.2471   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178    1.0264   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    2.4726    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772   -1.2670   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -0.5814    1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -0.0853    1.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5862    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122   -0.9594   -1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251   -0.9285   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041    0.3541   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814   -1.7201   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    0.5882   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    1.0588    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -0.3122   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909   -1.8783   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050   -2.7169    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -1.7433    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -2.4571   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765    1.1732   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    2.5918   -0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028    2.1886    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145    3.1035   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    2.2288   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740    1.2371    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3401    1.3891   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082    3.3780   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    2.6677    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -1.4927   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -2.1781    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829   -0.4613    2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963    0.2193    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.5275    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205    0.0775    2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    0.6912    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -1.0451    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925    1.9381    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7787    2.3843   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2416    1.0133   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 54  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 56  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 22  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25249

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
17 0.18
2 0.3
20 0.18
22 -0.18
23 -0.33
24 0.14
3 -0.71
54 0.4
55 0.15
56 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 donor
1 3 acceptor
5 2 3 22 23 24 rings
5 4 6 9 13 15 rings
6 4 5 6 7 10 11 rings
6 5 7 8 12 14 16 rings
6 8 12 17 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000062A100000001

> <PUBCHEM_MMFF94_ENERGY>
85.49

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.843

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17240197751071483585
10906281 52 18267325204117814246
11315181 36 18335423460704794940
11578080 2 16986018274947954682
12011746 2 18261105271213626109
12166972 35 18059856211773590041
12236239 1 17703792530570884350
12403259 226 18340482382983163041
12516196 113 18202281411959972200
12553582 1 18335409162700508075
12596602 18 16487250002079306546
12760667 363 18340206276773503690
12788726 201 18193551164860411681
13224815 77 17894345601020430065
13288520 33 18413390916830548485
13402501 40 18410012117593209094
13533116 47 18129942415806900825
13544653 18 18410863148309759604
13685833 64 18410298029587842419
13862211 1 18410007719931982030
14790565 3 18336835195006917188
15099037 51 18409167705490028086
15183329 4 18335700503491572926
15188451 53 15841255048293789909
15196674 1 18410293614029107220
15788980 27 18413109459170824558
15848702 151 18202007603141091462
16752209 62 18262226742587342681
17349148 13 17917994996564228823
17357779 13 18334282176362320141
17492 89 18124029302407980175
17844677 252 18413396435916777952
1813 80 18201174186259819972
18186145 218 17385439942433554320
18222031 100 18270667740492774675
18681886 176 18341608240061119512
19141452 34 18272653467061627287
19862831 5 17822008718038604562
200 152 18201719552516559985
20645477 70 18261953067155313828
20775438 99 17049321626531721607
21033648 29 18334563659945048977
21236236 1 18339924818712905181
21267235 1 18410019839897012286
21279426 13 18336544893829631020
21682296 61 18270127811796727366
221357 26 18409162221238790845
221490 88 18191031294604111920
22393880 68 18187069664315686621
23402539 116 18341328916171999244
23522609 53 18055384476161156345
23557571 272 18270967847596895228
23559900 14 18341886428681473737
2871803 45 18260828181419564914
3004659 81 18259988150620895486
3286 77 17060330851058902491
335352 9 18410856529723062805
350125 39 18411704275243234393
4214541 1 18411419492614029197
465052 167 18272938228231690518
474 4 17241334706329920540
5104073 3 18411419501203984112
5283173 99 18188203191604951420
542803 24 13262395553096523182
6138700 20 18337674105504918318
633830 44 17458625670167396740
7495541 125 17131545141358858402
9709674 26 18263925617180713851

> <PUBCHEM_SHAPE_MULTIPOLES>
478.08
11.86
2.16
1.09
4.28
0.73
0.29
-3.56
-2.17
0.13
-0.2
-0.85
-0.25
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1041.023

> <PUBCHEM_SHAPE_VOLUME>
259.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
