54705818
  -OEChem-04262417323D

 38 40  0     0  0  0  0  0  0999 V2000
    0.6474   -3.4945   -0.0207 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2573   -2.3999    0.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    2.1679    0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    0.0785    0.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597    0.5150    0.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345   -0.8637    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    1.5302    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936    0.9789    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -1.3148   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -0.0549    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620   -1.7768    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.3580    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    1.5900    1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700    2.4515   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823   -1.6131    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300   -1.4401   -1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    0.3806    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434    2.5711    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    3.4325   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065   -2.0369    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540   -1.8638   -1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    3.4922    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -2.1622   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603    1.1903   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592    0.9165    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    2.4119   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -1.5318    2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677   -1.2104   -2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266    2.6246    2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438    4.1485   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805   -2.2714    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   -1.9612   -2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182    4.2572    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1230   -2.4925   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    2.2222   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    1.1798   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856    0.7551   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -3.2418    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 38  1  0  0  0  0
  3  8  2  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  2  0  0  0  0
 14 26  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  2  0  0  0  0
 16 28  1  0  0  0  0
 17 24  1  0  0  0  0
 18 22  2  0  0  0  0
 18 29  1  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  2  0  0  0  0
 20 31  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54705818

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.14
10 0.03
11 0.14
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.49
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.06
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
38 0.45
4 -0.57
5 -0.29
6 0.08
7 0.12
8 0.62
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 3 acceptor
1 4 acceptor
6 5 6 8 10 11 12 rings
6 7 13 14 18 19 22 rings
6 9 15 16 20 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0342BE9A00000001

> <PUBCHEM_MMFF94_ENERGY>
97.8984

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18412830204729187613
10670039 82 18263096530222699548
10871710 139 18338250352312876997
10967382 1 17617659860758341962
1100329 8 17833264225489030154
11045515 52 18265324191945524023
11578080 2 17416942037623247051
12236239 1 17559682913548328383
12422481 6 18053131474615484521
12553582 1 18267305528598642862
12788726 201 18410006671695932266
13140716 1 18339647853451842673
13149001 5 17552660053128502862
13583140 156 16589430770265516096
13911987 19 18117841225091344150
13965767 371 17556059889785701235
14178342 30 18339911629010498024
14790565 3 18193573373877725501
14955137 171 17905064881603470379
16752209 62 18411694413765902338
16945 1 18339924947667308666
17138139 8 17624086648648224165
17357779 13 18270107037102687501
1813 80 18126582325309511319
19591789 44 17761213215830567375
20600515 1 17982186804533635165
20739085 24 18048620366958161553
21041028 32 18265903634557271121
21197605 99 18196385723949935249
21236236 1 18411700985255853688
21501502 16 18337953390005785162
21641784 216 18188502366125928756
22182313 1 18130512929535321326
23175994 123 18117840121632544279
23227448 37 18265336101409547524
2334 1 18411138005158689442
23402539 116 18270396221329806358
23558518 356 18188494570929071426
23559900 14 17984416331660435754
25147074 1 18334574595432600234
266924 87 18409725162174977351
283562 15 18411414046490015962
3027735 51 18413387631244260211
312423 11 18333734589971328114
350125 39 18340207487759278016
352729 6 17984138158568804010
469060 322 18336558212628925529
5104073 3 18338784621503292530
6438718 38 18202284671760768831
7164475 11 18410571777839084542
81228 2 18335413573953947305

> <PUBCHEM_SHAPE_MULTIPOLES>
473.19
7.31
4.49
1.15
6.28
1.72
-0.11
-1.05
-0.14
-3.75
-0.26
-0.66
0.1
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1029.835

> <PUBCHEM_SHAPE_VOLUME>
256.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$