7373241
  -OEChem-04252403153D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.0229    3.0187   -0.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -0.2546    1.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   -0.8846   -0.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    1.2581   -1.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    0.8771    0.8435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4234    0.4845    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363   -1.5727    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -0.3245    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432   -1.7415   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -0.7225   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    1.1634    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.7098   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    0.8034    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -2.5819    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321   -2.9202   -1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -3.7527   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050   -3.9204   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731    0.0962    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949   -0.0884    1.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    1.3324   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187   -0.4389    1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    0.9819   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886   -0.2782   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    3.9314   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957   -1.5092   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    5.3333   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    1.4761    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074    2.0509    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432   -2.4712    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132   -3.0828   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9446   -4.5330   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -4.8327   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022   -0.5169    2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748    2.0252   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288   -1.1314    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015    1.4044   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    0.5628   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216   -0.4657    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863    3.6577   -2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5402    3.8845   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216   -2.3801   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469   -1.7519   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109   -1.3381   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419    6.0585   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725    5.6148    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    5.3910   -0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7373241

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
12
18
14
10
11
19
8
4
7
5
6
3
15
16
13
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.43
10 0.47
11 -0.18
12 0.66
13 0.03
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.14
24 0.28
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.57
5 0.26
6 -0.12
7 0.09
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 anion
6 13 18 19 20 21 22 rings
6 5 6 7 8 9 10 rings
6 7 9 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
007081B900000001

> <PUBCHEM_MMFF94_ENERGY>
71.9096

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.618

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 18265049120575238828
11763715 3 18044105763355371564
11796584 16 18270120090352721326
12403259 226 18199465635474142424
12553582 1 18120926471661408067
12633257 1 17702120233731195523
12643181 29 18196937665907951710
12714826 92 18271523195078290778
12788726 201 18187631510351665531
13140716 1 18058732557780994529
13540713 5 17264143143552569523
13583140 156 17845638353197523296
13690498 29 18338808900652670902
14117953 113 18411985750393739437
14251751 93 18334858307834019090
14347332 77 18410009979179939758
14420673 8 18130522833946813774
14508225 48 18196358445873822141
14713325 29 18262246508122161425
14955137 171 18045518649283573107
15042514 8 18340492265444260003
15163728 17 17905043651459001876
15230672 131 18048604716736502310
15439362 3 17258214069305505988
15664445 248 17617659203665736900
16752209 62 18268127885828708466
1813 80 17905600352450843351
20775438 99 17406785977651375917
21033648 29 18127958742428218888
22907989 373 18334849545842526229
23366157 5 17328014885835900903
23559900 14 17988922259349348600
23598288 3 18187656833426296197
32027 91 17985266275797688086
4107672 100 18264787484658909350
44062 13 18411420588347771374
4409770 3 18338231574884819593
508706 21 18342460301021442438
5104073 3 17917711344857095682
59755656 520 18058455309326669465
6786 2 17976249141396822725
70251023 43 18191869144029121098
7164475 11 18265331888511100764
7970288 3 17910110549249201422
90316 7 18337951311288930961
9981440 41 18049993407831335921

> <PUBCHEM_SHAPE_MULTIPOLES>
511.59
9.78
5.19
1.34
18.47
4.13
0.25
-3.6
-0.61
-8.63
-2.82
-0.14
-0.02
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1113.835

> <PUBCHEM_SHAPE_VOLUME>
277.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$