521214
  -OEChem-04182408083D

 42 43  0     1  0  0  0  0  0999 V2000
   -0.1098   -1.4059    1.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    1.1714   -0.2823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7096   -0.1588   -0.9261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9480   -1.4336   -0.0443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6812    0.9752    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    1.6791    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    0.0142   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -1.5097    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427   -0.2506    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    1.8001    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648    2.2757   -1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    0.5405   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -2.7245   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738   -0.0798    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -1.3361   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319    0.4429    1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889   -0.3210   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892    0.8810   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    1.8657    0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509    1.0183    1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429    2.6602    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180    0.7320   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -0.9200   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -2.3618    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -1.6731   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729   -0.1351    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947   -0.3476    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433    2.0812    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    2.6320   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029    2.5394   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    1.9569   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    3.1952   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570   -2.8208   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854   -3.6066   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -2.7785   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -2.2090    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163   -1.5022   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -2.2057   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528   -1.2985   -1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    0.3489    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   -0.1155    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    1.4884    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
521214

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
12 -0.28
14 -0.28
15 0.14
16 0.14
36 0.4
4 0.28
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 14 15 16 hydrophobe
6 2 3 4 5 8 9 rings
6 2 3 6 7 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0007F3FE00000002

> <PUBCHEM_MMFF94_ENERGY>
47.9253

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.421

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17418093213085597627
11086676 242 18266477566135452705
11132069 177 18411139125780890691
12251169 10 18129103501045197690
12382932 28 18271803566459409274
12423570 1 10847759102551310125
12491281 212 16128653041912641992
13024252 1 16732975427553979465
13027679 85 17044594340137100726
13172582 1 18270694141841450499
13464514 151 17401477152849167069
13581323 91 18260270758714617660
14817 1 14606061404400065743
15076042 46 18411710871700921892
15775835 57 18334863783463575937
15852999 172 17827627059379996109
16945 1 18128260188606651205
17804303 29 18268160768525555638
19049666 15 18126002668181234422
20511035 2 17907319975957232139
20871998 184 18409168817902200247
21501502 16 18124877017008240888
22344851 12 13819062871623274583
22344851 341 17754749216903995731
22721475 48 18337956812946832160
2334 1 17762054741299318830
23388829 49 17118037868565886143
23402539 116 18130212882998787903
23419403 2 16481300660809883927
23559900 14 18340487743460622502
257057 1 17550372377637577367
2748010 2 18267586801722187030
5706482 22 18118385277019525989
598444 67 18338519633813838190
69090 78 18343575239913100311
81228 2 18266169711491007435

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.59
2.46
1.28
3.03
0.53
0.08
0.37
-1.4
-0.85
0.45
-0.05
-0.17
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.289

> <PUBCHEM_SHAPE_VOLUME>
186.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$