299379
  -OEChem-05132418533D

 44 46  0     1  0  0  0  0  0999 V2000
    3.8882    1.7470   -1.2606 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2751   -0.2984    0.8298 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -1.2096   -2.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    1.4705    0.4204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -2.0404    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538    0.0645    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694   -0.8604   -0.6104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4463    0.4439   -0.4388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7111   -1.6634    1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -2.3170   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376   -0.5244    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673   -1.0192   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137   -0.7056   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711    2.6660    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    0.3181   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075   -1.5882    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339    3.2256   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426    3.6988    1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    0.4603   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567   -1.4461    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080   -0.4218    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581   -2.9716    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5567    0.9016    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    0.8341   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -1.3595    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328   -2.5326    2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472   -3.0660   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778   -2.7446   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139   -0.9097    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622    0.2376    2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -0.6794   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116   -1.2080   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961    1.1150    1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -2.0287   -2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    2.4851    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    0.9974   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9773   -2.4054    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    4.2479   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775    3.2745   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469    2.6542   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471    3.3064    2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583    4.6035    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443    3.9924    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -2.1431    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3 34  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
299379

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
13 -0.14
14 0.27
15 -0.15
16 -0.15
19 0.18
2 -0.18
20 -0.15
21 0.18
3 -0.68
33 0.36
34 0.4
36 0.15
37 0.15
4 -0.9
44 0.15
7 0.42
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 3 donor
1 4 cation
1 4 donor
3 14 17 18 hydrophobe
6 13 15 16 19 20 21 rings
8 5 6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0004917300000001

> <PUBCHEM_MMFF94_ENERGY>
66.9463

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18411130368627677410
11132069 177 18059583481191895035
11578080 2 17756111795231368029
12553582 1 18340216296230176072
12788726 201 18411430509157943537
13027679 85 18191596461098339369
13140716 1 18266746955026713120
133893 2 17693103272395215065
13583140 156 17170407199486266449
14081887 123 18342163467304939176
14142880 1 17969493814885938365
14178342 30 18190165816224713418
14223421 5 18261681406516198886
14251751 93 18267888124233474108
14787075 74 17539992974959855862
14955137 171 17695387967168423435
15442244 35 18190456052855579842
16752209 62 18338509746820273879
16945 1 18411990139090926695
18981168 100 17558004847960015428
192875 21 18187638133244119236
19868273 325 18270402814257287607
200 152 18261099824810589878
20510252 161 18341327786653655145
20715895 44 17972586698625585277
21524375 3 17905045850687582793
21731228 192 17975985262706055217
2306618 200 17988925552423596475
23402539 116 18272642468267703775
23557571 272 18131346393444903096
23558518 356 18192716644040019515
23559900 14 18187917430809424562
2748010 2 17836383557182740951
350125 39 17838071316137246107
4340502 62 17686627840709585673
7097593 13 18044091259620376674
81228 2 18338532849755470033
90316 7 18342179981227169697

> <PUBCHEM_SHAPE_MULTIPOLES>
425.06
7.04
3.4
1.45
8.77
3.63
0.02
-0.82
0.48
-2.55
0.53
-0.25
0.08
-1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.991

> <PUBCHEM_SHAPE_VOLUME>
246.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$