57696510
  -OEChem-05042418143D

 33 34  0     1  0  0  0  0  0999 V2000
   -1.6183    2.7149    0.5947 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418   -0.8541    0.3949 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5573   -0.7939   -0.1438 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.9514   -0.7841    0.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714   -0.0995   -1.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763   -2.1569   -0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109    0.3866   -0.2929 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1925    0.3712    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    0.8053   -1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247    1.0651   -1.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    0.1062   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947    0.5528    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540   -0.0649    2.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    1.1031    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -1.1872   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    0.8064    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807   -1.4840   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -0.4870    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    1.1619    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271    1.3490    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    1.6972   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -0.0061   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345    1.3147   -2.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    1.9034   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0863    1.2865    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    0.9011   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2253   -0.3924    1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285    0.6556    3.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -0.1501    2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -1.0435    2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -1.9808   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    1.5827    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281   -2.4954   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57696510

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
33
46
44
47
22
39
31
14
25
21
30
45
23
26
35
27
49
20
34
7
19
40
43
48
29
9
36
15
28
24
4
8
37
16
38
18
41
2
3
13
42
10
17
5
6
12
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 0.28
11 -0.14
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 0.18
2 -0.18
3 1.24
31 0.15
32 0.15
33 0.15
4 -0.55
5 -0.55
6 -0.7
7 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 acceptor
3 8 12 13 hydrophobe
6 11 14 15 16 17 18 rings
6 3 4 5 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
037060FE00000001

> <PUBCHEM_MMFF94_ENERGY>
29.5416

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17988349459996765346
11132069 177 18273501178269182653
11578080 2 17823672300586103341
11796584 16 17603866737139879315
12236239 1 18040152933238605425
12507560 40 18201716215485226494
12553582 1 18341061825642363935
12596599 1 17458360623092577194
12633257 1 17916567847693657730
13083527 12 16982062288220104199
13296909 8 18338508656041382293
13533116 47 18201438026328010527
13581323 91 18412263921881099159
13583140 156 17773862130371321108
13675066 3 18409167701791185635
13705890 14 12901549027126953558
14178342 30 18189893115211677184
14252887 29 17894346657951747602
14289901 80 18343578547159068826
14341114 176 18272931626940523712
15219456 202 16988849366759569245
15342168 16 15123221186828719545
16752209 62 18409736123601332061
17804303 29 18127417743725326558
1813 80 17531247215007497558
18222031 100 17676487224832176098
19049666 15 17487064357635622748
192875 21 17530965791148615341
19784866 240 16732974293519200506
200 152 16370717136843347187
20361792 2 17022901220597285798
20510252 161 18202003179646608097
20559304 39 18336273396104289756
20626108 58 17678164104544804707
20645477 70 15646770098182263482
20671657 53 16877935040581118485
21486144 27 16056881346683446821
21501925 9 18040715874369970645
22854114 111 12391511953621005263
231179 274 16415478268485393592
23366157 5 17830454247958148957
23402539 116 18059848481291094159
23557571 272 18059861657618145089
23559900 14 18272654493859205556
23598291 2 17750251226250829797
3009799 131 18271507768484113437
31174 14 16486982760471058692
33382 64 16443925980449938657
474 4 17315936625782309660
495365 180 14996565148079894580
5104073 3 18270966735021148091
5374978 207 18411982481348594449
6049 1 17417541206714342060
77492 1 18041007245231036117
81228 2 18129123163928069145
8272917 22 14189311356224631837
90316 7 18340215098494086945

> <PUBCHEM_SHAPE_MULTIPOLES>
360.41
9.18
1.83
1.61
4.23
0.58
0
-2.3
-2.94
0.69
-0.09
-2.08
0.36
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.607

> <PUBCHEM_SHAPE_VOLUME>
216.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$