4143920
  -OEChem-06192423183D

 26 26  0     1  0  0  0  0  0999 V2000
   -4.1760   -0.0822   -0.3625 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4012   -0.4674    0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381    1.5462   -0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    0.1867    0.4441 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    0.7482   -0.3643 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4354   -1.5263    0.2574 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6817    1.2417    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -1.0805    0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    1.7722   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -2.0841   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    0.4490    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087   -0.7034    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714    0.5686   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -2.3328    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    1.4815    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.1474   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -1.8685    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -0.8842    2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    1.4042   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    2.7261   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    1.9473    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901   -2.3227   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465   -2.9937   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155   -1.3691   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -1.0642    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121   -1.5071   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4143920

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
20
17
15
10
18
4
12
22
14
3
5
8
13
16
2
23
11
9
21
6
24
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.29
11 0.57
12 0.35
2 -0.56
3 -0.57
4 -0.66
5 0.28
6 0.28
7 0.3
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
003F3B3000000001

> <PUBCHEM_MMFF94_ENERGY>
24.4712

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411702110268084638
107287 299 18341056301913371123
12897270 3 18409449215068985685
12932764 1 17605842417420886489
13380535 76 18335139846981934218
14251717 144 18341889697552246239
14325111 11 18334294296638696633
15775835 57 18341051933667854525
16945 1 18261680367018068802
170605 34 18260828219631249977
17990270 104 18269274551928671031
19973954 147 18265335014714483461
20201158 50 18410575054878240051
20645477 70 18411976932646707911
21501502 16 18339361860148248921
21524375 3 18336264660504923248
21947302 44 18261112967399433466
23235685 24 18189048857748638661
23402539 116 18115014341840769476
23402655 69 18411129230645914605
23552423 10 18265335010561811187
241688 4 17474397868199554890
2748010 2 18335145267019658504
3248919 1 18271800164908536257
449060 62 18408606993388667209
58051976 378 18410853291380901541
581208 293 18412820313440551883
7364860 26 18342738481668201762
81539 233 18260827137331146534

> <PUBCHEM_SHAPE_MULTIPOLES>
232.1
5.25
1.98
0.88
4.54
0.38
-0.03
-1.38
-0.94
-1.32
-0.36
-0.12
0.29
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
445.923

> <PUBCHEM_SHAPE_VOLUME>
142.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
