162740
  -OEChem-10101915203D

 37 38  0     1  0  0  0  0  0999 V2000
    0.3240   -1.9533    0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -0.9791   -1.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500    2.8844   -0.3824 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    0.4018    0.0690 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0698    1.6000   -0.7440 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0983    0.3690    1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    0.2806    1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    0.4548    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    1.7192   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461   -0.9067   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636    1.1175    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    0.4262   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681    0.5312    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676    0.4742   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621    0.5792    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619    0.5508    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -3.2519   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316   -4.2980    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722    1.4496   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -0.4695    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318    1.2832    2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408   -0.7609    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227    0.5862    2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019    2.3262   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424    1.2395    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    3.6389   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    3.0966    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    0.3634   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    0.5591    2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126    0.4511   -2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    0.6395    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9473    0.5881    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145   -3.3296   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984   -3.4031   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698   -5.3053    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -4.2203    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152   -4.1475    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162740

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
22
14
26
5
23
17
29
25
3
7
15
4
16
9
20
21
19
13
11
10
8
18
2
28
6
27
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
10 0.66
11 -0.29
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.28
2 -0.57
24 0.15
25 0.15
26 0.36
27 0.36
28 0.15
29 0.15
3 -0.99
30 0.15
31 0.15
32 0.15
4 0.2
5 0.41
7 0.14
8 -0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
6 4 5 6 7 9 11 rings
6 8 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00027BB400000001

> <PUBCHEM_MMFF94_ENERGY>
42.5918

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408877438820984896
104564 63 17619638320110745263
11578080 2 17412434980178496649
11680611 10 17829032548967740826
12326174 3 18186802439586880881
12423570 1 14809005782047954200
12553582 1 17619357506923241831
13172582 1 18338229470313947240
14178342 30 18413109446681659315
14787075 74 16909711102891596621
14993402 34 18338226171910926340
15309172 13 18409445920649936033
15490181 8 18127419053537059204
15852999 172 18201720708079163910
15906896 17 17983007044614141758
16945 1 18266746787528295492
20645476 183 18266731566417393156
21452121 199 17682962085241111514
2255824 54 18270409273803860799
23419403 2 15731578788808211372
257057 1 17473258773852901055
2748010 2 18266200446266525630
3060560 45 18408603681947770461
3071541 236 18197203970020344826
3250762 1 17545865050110417160
4340502 62 18343025519255464371
5845 1 11978982900351053775
7364860 26 18198060279125017191
81228 2 17691391327884260594
8272917 22 18339083679727874381

> <PUBCHEM_SHAPE_MULTIPOLES>
353.71
4.8
3.41
1.41
2.79
5.39
0.18
-2.75
0.57
-1.25
-0.26
0.06
-0.15
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.837

> <PUBCHEM_SHAPE_VOLUME>
196

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$