44143856
  -OEChem-05052415583D

 65 69  0     1  0  0  0  0  0999 V2000
   -3.2441    1.9807   -0.9668 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834   -1.5056   -2.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194    1.5669    1.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    0.5730    2.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984   -1.7414   -0.2568 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -0.0393   -1.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848   -2.9480   -0.3402 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4881   -1.1483    1.0468 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1433   -3.5503    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -2.3691    1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -2.5071   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.6501    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   -1.2883    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.1240   -1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737    1.0365   -2.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604   -0.1147   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7066    2.3678   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    2.3895   -1.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    1.2100    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -0.8874    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    0.5505    1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8588    3.7021    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    0.3787   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921   -1.7730    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    0.7594   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -1.3923    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564   -0.1260   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    2.8143    2.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3455    0.2637   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2111   -0.4676   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8188    1.3706    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5502   -0.0921   -1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1577    1.7461    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0234    1.0148   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -3.6236   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -0.3567    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -4.3019    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -4.0398    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361   -2.2851    2.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964   -2.5243    2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412   -3.3552   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327   -2.2402   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490    1.0541   -2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    0.8074   -2.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2327   -0.3678   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -0.9355    0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067    2.2078   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109    3.1643   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    2.6470   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7507    1.4034    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941    1.1440    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861    3.9171    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    4.5227   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440    3.6942    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379    1.0806   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -2.7596    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010   -2.0950    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    3.5420    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455    2.7055    3.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043    3.1724    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8616   -1.3302   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626    1.9510    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2240   -0.6606   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5268    2.6071    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0659    1.3072   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 14  2  0  0  0  0
  3 21  1  0  0  0  0
  3 28  1  0  0  0  0
  4 21  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  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
 11 42  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 25  1  0  0  0  0
 23 55  1  0  0  0  0
 24 26  2  0  0  0  0
 24 56  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 57  1  0  0  0  0
 27 29  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 61  1  0  0  0  0
 31 33  2  0  0  0  0
 31 62  1  0  0  0  0
 32 34  2  0  0  0  0
 32 63  1  0  0  0  0
 33 34  1  0  0  0  0
 33 64  1  0  0  0  0
 34 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44143856

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
36
37
17
4
33
38
35
26
14
29
20
30
21
32
24
39
31
2
27
18
34
7
6
13
10
11
23
19
8
25
16
15
5
3
12
9
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.19
11 0.14
12 -0.12
13 -0.17
14 0.69
15 0.3
16 0.3
2 -0.57
20 0.03
21 0.71
23 -0.15
24 -0.15
25 0.19
26 -0.15
28 0.28
3 -0.43
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
4 -0.57
5 -0.66
55 0.15
56 0.15
57 0.15
6 -0.66
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
7 0.3
8 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 acceptor
6 20 23 24 25 26 27 rings
6 29 30 31 32 33 34 rings
6 6 15 16 17 18 19 rings
8 5 7 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02A194F000000001

> <PUBCHEM_MMFF94_ENERGY>
110.8888

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 18410298029455642206
10675989 125 18336270020170662259
11135609 187 18057604463800790544
117089 54 8212777382696866112
11954058 11 10231759985359549152
12166972 35 18192989314376348370
12633257 1 14490470950311858022
13150687 139 18341342149816045550
13692114 37 13623824838300663025
14068700 675 18051408462401699122
14117953 113 18272094924905590972
14461889 52 17023199244552603787
14675020 138 14562809924573751841
14904525 67 18115865205924800781
14931854 50 17988096581408664244
15183329 4 17632302280660434729
15439362 3 17912072056692287312
17492 54 17917160502241952912
18608769 82 18263369243455849419
19319366 153 18335414643200941499
20715895 44 18336270128151122612
20771845 65 18045773486879058122
21033648 29 17750239270005993196
21304304 249 9583520918940241713
21792934 111 16588297238697154469
23522609 53 18129680599428553161
23559900 14 18201429299481238835
23569914 2 17099418446883778325
27425 322 17460030902105505768
34797466 226 18272657809827328527
3504750 166 10809340058402649699
4073 2 18334012809690019379
4112364 45 18041826399090849200
4149490 64 17894914014304777739
4340502 62 14490199289092812899
5109719 28 18189350115714311241
513532 50 17131824387289773080
5372103 7 16342562033671873128
70251023 43 17842852031634859054

> <PUBCHEM_SHAPE_MULTIPOLES>
664.86
17.83
3.54
1.84
28.03
0.09
0.21
-13.25
-5.94
-5.44
0.69
-1.84
-0.16
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1449.396

> <PUBCHEM_SHAPE_VOLUME>
365.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$