23254473
  -OEChem-04242418053D

 49 49  0     0  0  0  0  0  0999 V2000
   -5.0611    2.8509    0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933    1.4528    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    2.6043   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    2.4662   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676    0.0772   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    1.1589   -1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582   -0.0417   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    1.7106    1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194    1.5335    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -1.0813    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -1.3399   -1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -2.1697    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299   -2.3735    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -3.7497    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201   -1.4142    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232   -1.5111    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -0.4702    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922   -0.4745   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822   -1.7673   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065    0.5933    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2367    1.9453    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905    2.6179   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453    3.5765   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    2.5042   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    3.3067   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    0.9761   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    1.2705   -2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.6980    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    1.6697    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    0.9712    2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.9099    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850    1.2230   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218    2.5593    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992   -1.0761    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652   -1.5353   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689   -2.2100   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.1938   -2.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -3.0028    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225   -4.3171   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -4.3141    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288   -3.7289   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358   -0.4511    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -2.4712   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    0.4683    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851   -2.5630    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828   -2.0814   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4497   -1.6753   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6546    0.5018   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    2.1083    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23254473

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 0.14
12 -0.15
13 -0.14
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 0.14
2 0.14
20 -0.14
21 0.5
34 0.15
38 0.15
42 0.15
43 0.15
44 0.15
48 0.15
49 0.06
5 -0.14
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
1 19 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0162D5C900000001

> <PUBCHEM_MMFF94_ENERGY>
81.8502

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17895185589465532578
10646746 165 18412829096706759485
11086676 242 16879328178064868756
11370993 70 18337950207176510601
11582403 64 16843016879439966784
11725454 13 17129570513154681128
11961588 58 13757494739227062624
12403260 363 18336538430120465715
12422481 6 17971728031361918624
12633257 1 18191291702671270843
12788726 201 17180257015305193822
13965767 371 18187919539189980577
14178342 30 18187369869613444843
14251764 38 18339081592094492525
14790565 3 18115878558608618508
15420108 30 18339905070448263530
1601671 61 18264490589948057214
17810953 82 18194127313754657425
17859628 37 18335979787781527886
19752476 56 18059301963344905857
20691752 17 17676206853487766333
20715895 44 18124591973694851513
20739085 24 18187083906305907828
21524375 3 18199188579871274510
21860390 5 18199466567429207495
21864079 5 18412267212263982259
22749437 52 18261111932697391429
23419403 2 17481388644775928034
23503958 8 11891327634883429581
23559900 14 17631177372864553471
2838139 119 17845080956421018856
474 4 18260827137610870643
6328613 192 18044098076119013124
6333272 397 18118404175086813363
6443956 14 18123756352846360942
7164475 11 17618223253315603718
7832392 63 18337678490798097639
84936 182 18342173367014541835
9981440 41 18337106873453201491

> <PUBCHEM_SHAPE_MULTIPOLES>
426.3
8.61
3.83
1.41
11.63
0.73
-0.38
-5.6
1.83
0.17
0.31
-0.97
-0.36
-0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
863.15

> <PUBCHEM_SHAPE_VOLUME>
247.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$