65400894
  -OEChem-04192422503D

 39 39  0     1  0  0  0  0  0999 V2000
   -0.4126   -2.1525    1.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724   -2.2131   -1.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109   -0.0843    0.0697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9521    0.2922    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345    1.1397    0.2209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1967    0.5351   -1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    0.6777   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    0.4150    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604    0.0009   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002    0.4008    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -1.5855   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3765    0.9951    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758   -0.1267   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -0.2227    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510    1.9286    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    0.8662    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591   -0.5954    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426    2.1952    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921   -0.0444   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589    1.5363   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    1.3997   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -0.2869   -1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    0.0263    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243    1.5073    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    0.4332   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -1.0873   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861    1.3155    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0395    1.6109    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179   -0.0431    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189   -1.2178   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504    0.2981   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123    0.1330   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177   -1.3065    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954    0.2023    2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353   -0.0456    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495    2.4086   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423    2.3515    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    2.2111    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -3.1304    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 39  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65400894

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
36
8
38
13
10
21
34
31
3
19
11
39
44
12
22
32
46
4
14
16
23
29
25
5
9
26
30
27
28
41
35
2
7
42
20
24
15
6
18
17
40
37
43
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
11 0.66
2 -0.57
3 0.06
39 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 11 anion
4 10 13 14 15 hydrophobe
5 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
03E5F03E00000001

> <PUBCHEM_MMFF94_ENERGY>
38.2794

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18341902870164019975
12119455 92 18187639168368134965
12173636 292 18343018921479043309
122479 349 18410860992062038840
12251169 10 14924238130658949556
12491281 212 16415209944345167673
12592029 89 18261957336532122147
12932764 1 18040430023396728124
13024252 1 15068612821049070535
13581323 91 18187364341689458204
14178342 30 17605550170829617976
14943859 89 17561082488670415273
15309172 13 18260544498502746417
15375462 478 15647344030514630341
15775835 57 18186802482821279856
16945 1 18342731897314597012
17834072 14 11959723846326351890
18186145 218 18272646818589383580
200 152 10519985946037265968
20279233 1 17275103959919777458
20361792 2 8934990473749220905
20645476 183 17749402480820870494
20645477 56 18334575780585325484
20653085 51 17132111364098594697
20711985 327 11602833367156061315
21069387 34 16486980570449188164
21339142 149 17702930543788485143
21486144 27 18412825819736714852
21501502 16 18194393614205196560
21524375 3 18411700950473959849
22079108 93 18272934942760881753
23402539 116 17988917851521061973
23419403 2 17621933808653836979
23557571 272 18126853922246854900
23559900 14 13758065282519151830
25 1 18271528593667636605
276578 36 18336547118559510123
298252 57 16773796953151631173
3248919 1 18060133284635538652
366044 4 18343868796817404863
633830 44 18272371936524765253
69090 78 18341891909127905855
74978 22 18342457080001483648
8030462 33 16558760039669363296
81228 2 17901097835018075147
81539 233 18115869607674577259

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.14
1.74
1.29
2.07
0.82
0.07
-3.14
-0.43
-0.18
-0.02
0
0.14
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
590.863

> <PUBCHEM_SHAPE_VOLUME>
179.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$