2404835
  -OEChem-06192423183D

 26 26  0     0  0  0  0  0  0999 V2000
    4.3660    0.5353    0.2569 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027    0.6413    0.9793 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -2.5296    0.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421    1.7253   -0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -0.4232   -0.0683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -0.1992    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    1.3350   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -1.2564    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    1.0965   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    0.2779    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -1.0177    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    2.7377   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756    0.5139   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500   -0.1125   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -3.3242   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    1.9553   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -1.8478    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -1.3925    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    3.0738    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    2.8083   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    3.4421   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266   -1.1911   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    0.0874   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009   -4.2936   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040   -3.4872   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -2.8509   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2404835

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
6
9
13
3
15
18
8
5
10
7
12
14
2
16
17
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.18
11 -0.15
12 0.14
13 0.57
14 0.35
15 0.28
16 0.15
17 0.15
18 0.37
2 -0.29
3 -0.36
4 -0.57
5 -0.55
6 0.12
7 -0.14
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0024B1E300000001

> <PUBCHEM_MMFF94_ENERGY>
50.8027

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409727352671647134
10465860 228 18127702539001550081
10922049 32 18410014351092416262
10967382 1 18409444774157139188
10980938 120 18338231566146815139
11471102 20 18337667525540810557
12346645 6 18411700946189645943
13140716 1 18264208174146343977
13380535 76 18335138700257613475
13380536 305 18410579495874092868
13583140 156 16589681626114444320
13836976 161 18408602582567894535
14251717 144 18410285909137138783
14911166 2 18410863178938877444
15309172 13 18410013264586769361
15775835 57 18343302595552667461
16945 1 18335412452634816174
18186145 218 18342174487779583117
193761 8 17905041809334106948
20645477 70 18265039251003980703
20671657 1 18117844523721380556
21501502 16 17976251662890726244
21524375 3 18335418010428115674
23402539 116 18130498716955691196
23402655 69 18339631253535060509
23557571 272 16370998573793067757
23558518 356 17684364336839993282
2748010 2 18263649622223518286
3060560 45 18411979139763980566
366044 4 18410571807967210938
58051976 378 18413385436790038479
633830 44 18273221919253309373
69090 78 18339072812911891886
7364860 26 18269275660172632263
81228 2 17543336611210369755
81539 233 18335137553416884583
8272917 22 18341337674164203503

> <PUBCHEM_SHAPE_MULTIPOLES>
295.71
7.11
2.84
0.77
5.64
1.87
0.04
-3.43
1.43
-1.22
-0.58
0.3
0.06
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.812

> <PUBCHEM_SHAPE_VOLUME>
177

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
