52918929
  -OEChem-04192415263D

 38 40  0     0  0  0  0  0  0999 V2000
    3.7763   -1.8290   -0.3660 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056   -0.4125    0.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    2.1302    0.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383    0.6711    0.1702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934    0.1295    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -0.8371   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027    0.4743    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443    1.2276    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.4659   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264    1.0500    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577   -0.2257    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    0.3178    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248   -1.1462    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -0.6500    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068   -1.3238    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5297   -1.1940   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8051    1.4617    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5016   -0.1977   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464    1.1135   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6872   -1.2740   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728    2.4714   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0791   -0.8989   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2211   -0.5926   -0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    2.2269    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    1.3363    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993   -2.0251    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -1.6561   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057   -2.3216    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8145   -2.2158   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387    2.4892    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5489   -0.4527   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9162    1.8750    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6428   -2.3041   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -1.2241   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129    2.7394   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0227    1.6430   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1380    3.3365   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2342   -0.3205   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  3  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52918929

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
17
19
32
34
27
31
13
24
2
16
29
5
8
28
10
15
30
14
22
11
35
26
9
21
3
20
7
33
6
12
18
25
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 0.08
11 0.08
12 -0.18
13 -0.15
14 -0.11
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.48
21 0.28
22 -0.2
23 -0.18
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
38 0.18
4 -0.57
5 0.03
6 0.04
7 0.23
8 -0.15
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
5 1 4 6 7 9 rings
6 5 8 10 11 13 15 rings
6 6 7 16 17 18 19 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>
03277A9100000001

> <PUBCHEM_MMFF94_ENERGY>
75.4618

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 17632861936310350291
10595046 47 18341896251487476826
10835480 77 18411697656572251536
10968037 39 18410012161186596555
11315181 36 17458352956802676769
11524674 6 15339119070046059207
11719270 70 18272086060019303614
12107183 9 17618509775215724778
12166972 35 18342742940119309128
12516196 113 17775286067055001992
13533116 47 17458337499759029546
13668630 136 17203897352947289590
13914758 101 16443337659592046669
14123256 10 18409729573549527655
14251764 18 18060423520923553227
14251764 46 18260829315306937266
14933364 13 18411142424737981440
15183329 4 18260546705899652650
15461852 350 18411985766703177215
15537594 2 13686301253147450941
15716309 27 17704071802509044671
17844677 252 18411991247640979424
18335252 98 18413110567710639463
19489759 90 18113622283000354929
20281389 69 18334577941154199056
21095086 128 16487262071264300366
21150785 3 18412823599043236047
21236236 1 18410576154985817417
21267235 1 18410862083490010891
21315763 28 18411700968049545794
23035841 295 11312058742366693063
23559900 14 18342734092048316368
3009799 131 17530961397887311903
34797466 226 17775293785332869676
3545911 37 18412267237959796658
4073 2 17968386740591043562
4214541 1 18409453561686789136
4325135 7 18343020012236939959
5104073 3 18187936010479238834
54039377 194 18058164107383813431
5969126 39 18342451539778937493

> <PUBCHEM_SHAPE_MULTIPOLES>
460.46
23.38
1.89
0.83
0.67
0.71
-0.06
-1.63
-5.78
-0.98
-0.27
-0.68
0.02
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
979.966

> <PUBCHEM_SHAPE_VOLUME>
257.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$