54543965
  -OEChem-10101915353D

 42 42  0     1  0  0  0  0  0999 V2000
    2.4360    1.8693    1.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -0.8064    0.1259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7427    1.7280    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    1.9118    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266    0.8601   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    2.4279   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709   -0.5035   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178    0.2942   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    2.7558   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -2.2164   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -1.4020    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281    1.6455    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -2.7541    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -0.7546   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -2.4357    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519   -2.6200   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -0.6327    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    2.7176    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    1.3114    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    0.9630    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792    2.6164    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    1.4233   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932    0.7074   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540    3.3354   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679    1.6963   -1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720    0.0068   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404    0.4285   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   -0.3448   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -1.0235   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    3.6416    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    3.0120   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -2.9760    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138   -2.3828   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704   -0.8972    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253   -1.5847    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -3.3456   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874   -3.3244    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447   -0.9657   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -1.4945    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3925    0.2300    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807   -2.4091    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789   -2.6285   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  3  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54543965

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
18
11
30
26
8
33
27
19
6
25
3
32
10
40
4
29
28
23
22
12
38
37
17
34
41
35
20
24
16
39
31
13
5
2
21
9
7
14
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
12 0.45
13 0.14
15 -0.29
16 -0.29
41 0.15
42 0.15
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0340465D00000001

> <PUBCHEM_MMFF94_ENERGY>
14.9722

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10730089 88 17769966501040954790
10759866 29 17175170636176959516
10967382 1 18265896865087607839
12553582 1 18265897947477622564
12596599 1 17342380675040949927
13140716 1 18410576209949798579
14178342 30 18339921631678555249
1420 336 18409731802294734403
14251705 54 18120376716052799947
14251711 518 18267864063204572599
14251740 79 16830413894816234398
14251745 187 18341045216666096810
18219364 16 18189341178029279755
20905425 154 18053390082347774390
21141583 151 17983017743741568782
21160774 45 18263081011709085332
2334 1 18266179619916950503
2748010 2 18337955700328782375
2897 32 18121221140993357965
44154327 71 18049451335602605005
59345606 82 18410855451754758419
6438718 38 18059571326302819303
66348 1 18410294687918448847
8199 65 18121501245669785750

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.4
4.1
0.88
0.81
0.46
-0.03
0.25
0
-0.45
-0.12
-0.13
-0.22
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.026

> <PUBCHEM_SHAPE_VOLUME>
196.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$