5337766
  -OEChem-05082405003D

 31 33  0     0  0  0  0  0  0999 V2000
    4.8925   -3.0174    0.0794 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2219    3.5504   -0.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009    3.4368    0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624   -2.7645   -1.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    2.6237   -0.7773 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9582    1.4910   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    1.5827    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    0.3879   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892    0.6609    1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -0.1898    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367    2.9419    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -0.4543    1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    0.1637   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052   -1.5049    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002   -0.8870   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020   -1.1451    1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641   -0.1629   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612   -1.7211    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -1.9999    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949   -1.0040   -1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977   -1.9881   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818    0.7044    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    2.8989   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   -0.3022    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    0.7896   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471   -2.1424    1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595   -1.0456   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -1.1619    2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    0.5303   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237   -2.7157    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068   -0.9921   -2.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5337766

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
11 0.71
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
19 -0.14
2 -0.13
20 -0.14
21 0.54
22 0.15
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.52
6 0.07
7 0.01
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
5 2 5 6 7 11 rings
6 10 16 17 19 20 21 rings
6 8 12 13 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
005172A600000002

> <PUBCHEM_MMFF94_ENERGY>
72.0845

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17631744875383114558
11578080 2 17917985114050963553
12363563 72 18410290328410975638
12403259 327 15338574759760350899
12553582 1 18336558182479946538
12633257 1 15123499354660026166
12714826 92 18058458608035333426
12788726 201 18046617919760080281
13004483 165 18340758273874284198
13083527 12 18266158695459231680
13533116 47 17979077408138731131
13583140 156 14548738344359086466
13681431 1 18264481974043337849
13911987 19 17682699650434686348
13955234 65 17693937801847538131
14251764 38 11027811940399924734
14863182 85 17979913036384542392
15042514 8 18120666733645843321
17539 30 18265325114704161516
17818456 19 17916886672391607849
1813 80 18272100425734979343
20291156 8 18413112779012050990
20361792 2 18341333374374464939
20388580 30 18269549610535555711
20465049 17 18045754864206441269
20602899 9 17695061098250189153
20626108 58 18058438975782515055
20645477 70 18048591818447935111
20671657 53 18410854399387596051
21452121 199 18338506555754759048
21731516 1 18341618130695588314
21756936 100 7925619017085000166
22033318 11 17911558499595337611
2255824 54 17621319465110857909
23114952 82 17824259530189504573
23557571 272 18265028315547805312
23559900 14 17908419161837907114
23598288 3 18119265981601665308
23598291 2 18056500549720044753
23728640 28 17977388235179311544
238 59 17615678974712941455
3027735 51 17913193274883660879
46194498 28 17460028715819147727
463206 1 18334569183220861555
59025328 239 17697559481258464223
59682541 52 18051951900735244935
7471813 234 18334857225602383438
7970288 3 18412265051347988526
81228 2 18265321829117711281

> <PUBCHEM_SHAPE_MULTIPOLES>
411.45
7.8
4.01
1.35
4.13
2.6
0.01
-9.77
-1.18
-1.46
-0.45
-0.48
-0.42
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
899.158

> <PUBCHEM_SHAPE_VOLUME>
223.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$