1530262
  -OEChem-04192420223D

 46 46  0     0  0  0  0  0  0999 V2000
   -5.0497   -0.6886   -0.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540    1.9602    0.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -2.4278   -0.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    2.0971    1.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    0.1917    0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    0.6688    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925    0.7084    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -1.1558   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7674   -0.2431   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217    1.0917    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015   -1.1219   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    1.5476    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -0.6660   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    0.9739    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    1.1505    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045    0.3610    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4652    1.4546   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053   -2.1496    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787   -1.1947    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0249    2.6675   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832   -3.2593   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161    1.1464   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306   -3.1125    0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1301    1.4005    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829   -0.1128    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929   -1.2767   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -1.3014   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293    2.5901    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -1.3195   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711    2.2270    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -0.7078    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    2.3094   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530   -2.0982    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323   -2.0605    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7432   -0.4173    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6919   -1.5105    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302    3.2942   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3919    1.9704   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8515    3.3119   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780   -2.9359   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -3.3472    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504   -4.2636   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    1.7330   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1646    0.3099   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -3.8106    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039   -3.2207    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  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 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  2  0  0  0  0
 17 32  1  0  0  0  0
 18 23  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1530262

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
12
13
9
14
7
10
8
4
2
11
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.08
11 0.08
12 -0.15
13 -0.15
14 0.62
15 -0.18
16 -0.14
17 -0.29
18 -0.29
19 0.28
2 -0.36
20 0.28
21 0.28
22 -0.3
23 -0.3
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.66
6 0.03
7 0.44
8 0.44
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 22 hydrophobe
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0017599600000001

> <PUBCHEM_MMFF94_ENERGY>
87.4322

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.532

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18334860506794159348
10616163 171 18270678796008139814
12107183 9 17979355257281504784
12236239 1 17967532380525816516
12788726 201 17703233905971524624
13073987 5 18409448068180875145
13167823 11 18336261258542580978
13533116 47 18410851062171802507
13551218 46 18412543202473023635
13760787 19 18411140238551979604
14617045 38 18340775930601122882
15042514 8 18124033692502697527
15196674 1 18410571747547550979
15250474 111 18339910602376748566
15537594 2 18341054111522670254
17844677 252 18341617056896567304
1813 80 17385443211009136276
18335252 98 18041008379250323091
18608769 82 18190187973423261219
20645477 70 18339644447827502722
21267235 1 18341057423079209361
21315759 148 17313965051098912601
220451 1 18413113839937603617
22393880 68 18272372018629926948
2297311 6 18202010957568967913
23559900 14 18060131081075197480
239999 70 17917997222249110916
3004659 81 18337671902624305010
34797466 226 17916879040061194676
350125 39 18413109459851475425
4073 2 17967541176613259330
4214541 1 18342173375609932769
5104073 3 18341892952794312649
559249 180 18265606602681961651
633830 44 17458344109206977104

> <PUBCHEM_SHAPE_MULTIPOLES>
444.87
15.09
3.25
1.04
6.49
2.04
0.15
-2.64
2.2
-0.18
0.23
0.88
-0.04
-1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.689

> <PUBCHEM_SHAPE_VOLUME>
259.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$