118574
  -OEChem-10091915033D

 22 22  0     0  0  0  0  0  0999 V2000
   -3.3687    2.0413   -0.1438 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6599   -2.2129    0.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    1.6694   -0.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -0.1573    0.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    0.1243    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631   -1.2145    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    1.1313    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150   -1.5461    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834    0.7996   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750   -0.5391   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346    0.4914    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -2.7210   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376    2.1336   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    2.1809    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -2.5868    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6247   -0.8125   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030   -3.1953   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -3.4740   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -1.9244   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548    2.3198    0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    3.0728   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953    1.4046   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118574

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 0.63
12 0.28
13 0.28
14 0.15
15 0.15
16 0.15
2 -0.36
3 -0.43
4 -0.57
5 0.09
6 0.08
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001CF2E00000001

> <PUBCHEM_MMFF94_ENERGY>
45.8859

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18412260610392800694
10465860 228 18197503913525571337
11680986 33 18196935474508844171
13380535 21 18340218396991410313
13380535 76 18409720738754197115
13380536 305 18049729520808433735
14325111 11 18408602599473781504
14648413 74 18265619788357803499
15490181 8 18409727361367063651
15669948 3 17833829748444067300
15775835 57 18261114118313999308
161256 15 17834109745339877588
16945 1 18338518517301721827
17990270 104 18267019462280891275
193761 8 18410857629503689491
20510252 161 18127137591524716145
20511035 2 18129085728697672375
20671657 1 18267592303528034645
20871998 184 17836377312100202574
21501502 16 18410849937238231435
21524375 3 18335413612281520728
2334 1 18337952414726533552
23402539 116 17839459234586996287
23419403 2 17107409645780050818
23463225 33 18334848403475774402
23552423 10 18338516339848508087
23559900 14 18202286910161864556
241688 4 17402615147341002570
2748010 2 18337956791261038060
3071541 12 18195815072012284821
3071541 158 18048040661899332061
3250762 1 18336847315610387459
53812653 8 18192712460604443840
7364860 26 18270400464693755916
81228 2 17262432315494761034

> <PUBCHEM_SHAPE_MULTIPOLES>
251.8
4.46
2.91
0.75
0.94
0.81
-0.04
-3.24
-0.28
-1.18
-0.64
-0.22
0.14
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
513.892

> <PUBCHEM_SHAPE_VOLUME>
148

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$