22095
  -OEChem-04252411563D

 38 41  0     1  0  0  0  0  0999 V2000
    1.7993    0.0042   -1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   -0.3727   -2.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -0.4920    2.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -0.8444    0.6166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5063   -2.2147    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651   -2.5295    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    0.2368    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694   -1.5075   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533   -0.0841   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -0.4863    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    1.5833    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869    0.9430   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224   -0.3523    1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -0.2940   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    2.5933    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614   -0.0392    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    2.2739   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    0.1222   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    0.0948    1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911    0.4193   -1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112    0.3919    0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816    0.5539   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -0.9555    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -2.9914    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -2.2886   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326   -2.5185    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -3.5364   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988   -1.6688    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8512   -1.6664   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461    1.8638    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901    0.7069   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064    3.6284    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7798    3.0589   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -0.0281    2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    0.5474   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   -0.1926   -3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615    0.4970    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1639    0.7852   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 36  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22095

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
5
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.16
10 -0.12
11 -0.15
12 -0.15
13 0.47
14 0.15
15 -0.15
16 0.09
17 -0.15
18 0.08
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 -0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
37 0.15
38 0.15
4 0.28
7 -0.14
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
6 1 10 13 14 16 18 rings
6 16 18 19 20 21 22 rings
6 4 5 6 7 8 9 rings
6 7 9 11 12 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000564F00000001

> <PUBCHEM_MMFF94_ENERGY>
58.4691

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.571

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17774996882501075331
10498660 4 18270397192108641777
10646746 165 18413388730961363040
11315181 36 18041278872185210628
11370993 70 18341334413867879350
11640471 11 17895484635100904521
12107183 9 17901939743392582930
12173636 292 18410847737951316319
12236239 1 17749105608333617331
12390115 104 18058178228687364081
12403259 415 17489591177469994000
12403814 3 17488743505265004831
12596602 18 17458070382135308889
12670546 56 18335976511196208714
12788726 201 17608112058144371098
12969540 114 16702016474450688716
13583140 156 18060695104996938386
13675066 3 12829491467316810680
13911987 19 16415480493236664192
13965767 371 17536882074508538813
14294032 229 18336543808332423125
14573314 32 18343024380672484062
14739800 52 18192425493230498120
15209294 21 18040151803667682692
15961568 22 18123742312946807024
16752209 62 18337662105450637491
16988056 13 15668995235480043405
17980427 23 18335143124116172517
18219364 16 16630525158749590862
19489759 90 18413669119158237038
200 152 16878215458874723799
20511986 3 17677034815576566461
20645477 70 16343710898314756838
20739085 24 16081376207156570414
21033648 29 17346589777514285944
21065201 7 18341899597457254994
22149856 69 17903940864190646473
23184049 59 16153432735647041072
23227448 37 18340763853200747752
23402539 116 18413383254930652487
23493267 7 18272933795334642163
23557571 272 18201166519737674561
23559900 14 18271817770116938318
26918003 58 12829483757998369916
3268164 11 18343576356878865141
341906 21 18411698785963748224
3472631 163 18337393742967188925
34797466 226 18200887286997786244
3633792 109 17751056069363904303
469060 322 18264794171717163531
474 4 17240488013451022448
6034566 193 14711187021555626172
77492 1 17749108911047436339
7808743 9 18339644426089305769
9849439 229 17906452130856343833
9981440 41 18409451354253389163

> <PUBCHEM_SHAPE_MULTIPOLES>
435.14
9.77
2.07
1.51
6.44
0.11
-0.19
2.84
-0.12
-3.78
0.25
1.36
-0.12
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
971.966

> <PUBCHEM_SHAPE_VOLUME>
227.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$