54731752
  -OEChem-04232412563D

 34 37  0     0  0  0  0  0  0999 V2000
   -1.2564    2.3844    0.1195 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251   -2.9232   -1.2236 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -3.0275    0.9422 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3054    0.4728    0.0145 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804    3.2868    0.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6791   -1.2299   -0.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063   -0.8379   -0.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923    1.1350    0.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -0.1841   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710    0.0879    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -1.3757   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    1.0066    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712    1.4335    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -1.2931   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -0.0400   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004    1.9268    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -2.7393   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    0.0919    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357   -0.4419   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0033    1.0346    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459   -0.4966    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    0.8090   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   -0.3678    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198    0.9379   -1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    0.3496    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809   -2.1914   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -1.8244   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -3.5217   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0425    1.3452    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -1.0547    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    1.2718   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9205   -0.8246    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    1.4955   -1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1373    3.4626    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5 16  1  0  0  0  0
  5 34  1  0  0  0  0
  6 19  2  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 28  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 29  1  0  0  0  0
 21 23  1  0  0  0  0
 21 30  1  0  0  0  0
 22 24  2  0  0  0  0
 22 31  1  0  0  0  0
 23 25  2  0  0  0  0
 23 32  1  0  0  0  0
 24 25  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54731752

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.06
11 -0.14
12 0.3
13 -0.01
14 -0.15
15 0.31
16 0.12
17 0.82
19 0.62
2 -0.34
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.19
26 0.15
27 0.37
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
4 -0.19
5 -0.53
6 -0.57
7 -0.49
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 donor
1 6 acceptor
1 7 donor
1 8 acceptor
5 1 9 10 12 13 rings
6 18 21 22 23 24 25 rings
6 7 10 13 16 19 20 rings
6 8 9 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
9

> <PUBCHEM_CONFORMER_ID>
034323E800000001

> <PUBCHEM_MMFF94_ENERGY>
61.8738

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.743

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17907296903483563295
10675989 125 17253703877441478053
10906281 52 18339380603116457825
1100329 8 18265615562241800987
11315181 36 17894634785653529456
11578080 2 13612867027924063369
11963148 33 18339354266541672615
12107183 9 17467340132988696568
12236239 1 18113616773058577936
12390115 104 18129672897908463561
12403259 415 17988633108385475872
12403814 3 17676201368635285677
12788726 201 17917431961060024728
12838862 33 18339625777805198573
13140716 1 18195525019901332338
13533116 47 17385715860587566168
13785724 45 17543061287234320370
13862211 1 18411696634264241239
14790565 3 18409735036452951252
15042514 8 18266741470987160611
15131766 46 16083077319116810454
15196674 1 18338798905482914467
15927050 60 18411136909457693674
16087824 20 18412823608999760431
17980427 23 17894923901498548557
20028762 73 17987513883306711047
20511986 3 18040985259467787388
20645477 70 16415211031699777374
21033648 29 17917132953546679424
21236236 1 18411700972112508481
21267235 1 18410861001200450107
21279426 13 18198628735416299582
22182313 1 18127719117132870223
23366157 5 17828208696725832387
23402539 116 18342170076890128021
23559900 14 18200884985401562118
25147074 1 18261658329916043146
283562 15 18341614768269342105
3004659 81 18336549314364042362
3178227 256 18336560399521419315
335352 9 18411415138334751965
34797466 226 17775014539597582292
350125 39 18410856568905483633
3545911 37 18411419514790258278
474229 33 18411136931184575007
5104073 3 18193564372211069793
5486654 2 18341894073923525557
559249 180 18409163282348991842
7226269 152 18131351895171772880
9981440 41 18334300825390056787

> <PUBCHEM_SHAPE_MULTIPOLES>
474.82
13.56
2.75
0.84
12.91
0.83
0.03
-3.92
-0.3
-3.73
0.08
0.7
0.14
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1062.752

> <PUBCHEM_SHAPE_VOLUME>
254.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$