65727
  -OEChem-06042102363D

 72 77  0     1  0  0  0  0  0999 V2000
   -7.7943    0.7827    0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134    0.5137    0.0607 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.7511   -1.0814   -0.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1123   -1.1028    0.7420 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1597    0.2286    0.5651 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5146    0.3965    0.8812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2121    0.5830   -0.0169 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3072    1.2231    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -1.7798    0.0830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2067   -0.5842    0.2526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2004   -2.2197    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -0.7428    0.2861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6261   -1.9731   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306   -0.2846   -0.3663 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9179   -1.0597   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462    1.8840    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173   -0.8461   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418    1.6797    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569   -3.1326    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609    1.1590   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    1.6848   -0.5905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6578   -1.2646    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5442    0.3602   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    2.0993    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285   -0.4775   -1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160    1.5041   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1188   -0.9247   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460    0.5061    0.3957 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6774    2.8690   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696   -1.5026    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    0.0938    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297    0.6042    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    0.7462   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    1.5611   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759    2.1149    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -1.9373   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -0.6194    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -2.3153    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   -3.1795    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176   -0.7914    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193   -2.1001   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -2.7653    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -2.0450   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -0.8116   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -0.3352   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    2.7329    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690    1.8995    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2600   -0.8798   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1777   -1.7709   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8685    1.6830    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    2.5960    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -3.5779    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   -3.0443    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -3.8244    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033    1.8001   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258   -1.2726    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711   -2.2901   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0446    0.2870    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3295    0.3347   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767    3.1000    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448    0.1148   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760   -1.5259   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5770   -0.1786   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504    2.5129    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7298    1.5367   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3463   -1.0751   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7754   -1.6200    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3682    0.6017    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5277    2.8938   -0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1349    3.8147   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0704    2.8125    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9899    1.6955    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 72  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 17  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 25  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 24  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 23  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 29  1  0  0  0  0
 21 55  1  0  0  0  0
 22 27  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 28  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65727

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
12 0.27
14 0.14
16 0.14
18 0.27
2 -0.81
20 -0.28
24 -0.29
26 0.14
28 0.28
6 0.27
60 0.15
72 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 cation
5 2 4 6 9 12 rings
5 3 4 5 6 8 rings
6 14 20 22 26 27 28 rings
6 2 12 17 18 21 23 rings
6 3 5 7 10 11 13 rings
6 7 10 14 16 20 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
000100BF00000001

> <PUBCHEM_MMFF94_ENERGY>
85.93

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.106

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967816050773926833
10165383 225 18040722472626803750
10411042 1 17904479603044024770
10595046 47 18411136926594182697
10906281 52 18130239193804698139
11135609 187 18410011069800952856
11524674 6 15482669096286716573
11578080 2 13624683625764403908
11796584 16 14404895912454887782
12107183 9 17618503186213601208
12166972 35 18040157309705142757
12236239 1 18187082836653296707
12403259 415 18040709226145757583
12596602 18 17821726130791965435
12730499 353 18334017194503234954
12788726 201 17703232814712117465
13533116 47 18262234417810426098
13782708 43 14404320924124886957
14294032 229 15768395794373151763
14341114 176 18408606942218188443
14394314 77 18411143515729142913
14528608 73 18410575093975830012
14790565 3 18339082575203763808
14840074 17 18060135457746592221
14856354 85 16415482683785854533
14933364 13 18409451384016979117
15183329 4 16702310061071689020
15196674 1 18411134706465323371
15276724 80 18337953385954008805
15685185 35 17972888244206360588
15840311 113 18260834803874397476
15961568 22 18334579040101863988
16993427 108 16809806930294838322
18335252 98 18333737940108915075
18608769 82 18336549438316974059
18681886 176 18340763827246087624
19611394 137 17896896549754256683
21033648 29 18339634650437116200
21267235 1 18342179925334669955
21521721 280 18410017628347389155
221357 26 18131351903904099624
23522609 53 17987540176595239833
23559900 14 18271518805485051464
23569914 2 17318962357207383684
23569943 247 12894255940345614692
255183 451 17842285766267859726
3004659 81 18410292476564263962
335352 9 18413951693467195132
34797466 226 18202290186514724820
350125 39 18411981364652173481
3545911 37 18407478860024880240
4073 2 18186806910969914635
4258327 124 17096949042651344740
4325135 7 18410576180001325181
4340502 62 16950280706924169002
474 4 17822296829430890548
5104073 3 18341327786880535147
5265222 85 18059574749344021574
53794403 172 18118686762840589604
5486654 2 18413670223349863083
59682541 35 18041292019628801993
59755656 215 18060423486606000039
59755656 520 18040994055587566851
6328613 192 18413111683842785489

> <PUBCHEM_SHAPE_MULTIPOLES>
585.96
17.51
2.65
0.99
3.67
0.18
-0.32
-7.33
-1.86
-2.68
0.3
0.06
0.16
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1260.034

> <PUBCHEM_SHAPE_VOLUME>
324.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
