164807047
  -OEChem-04242409063D

 38 40  0     0  0  0  0  0  0999 V2000
    4.1016   -0.8512   -0.0427 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -1.4077    1.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059   -1.3399   -1.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846   -2.1171    1.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543    0.8861   -0.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727   -1.0783   -0.9601 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    1.6584   -1.1356 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    2.8626    0.7858 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -1.0637    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -1.3967    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -1.1398   -1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126   -1.1541    1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574   -1.3063   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -1.3206    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128   -1.1543   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -1.5709    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798    0.0523   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316    0.0606    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9476    1.1650   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    1.6093    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511    1.1816    1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5672    2.2860   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9190    2.2943    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    2.8442   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -1.0715   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -1.0874    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659   -1.3904   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652   -1.3823    2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677   -1.2508   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636   -2.0672   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010   -0.5707   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327   -0.8000    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6767    1.1715   -2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796    1.1946    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9257    1.1879    2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753    3.1526   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4014    3.1671    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876    3.7227   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  7 24  2  0  0  0  0
  8 20  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164807047

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
7
16
23
12
17
21
8
25
10
32
22
27
30
26
5
29
3
24
13
11
28
9
19
18
14
15
6
2
20
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.29
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.44
16 0.54
17 -0.14
18 -0.15
19 -0.15
2 -0.65
20 0.04
21 -0.15
22 -0.15
23 -0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.65
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 0.58
6 -0.73
7 -0.71
8 -0.57
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 8 acceptor
3 7 8 24 cation
5 5 7 8 20 24 rings
6 17 18 19 21 22 23 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
09D2C18700000001

> <PUBCHEM_MMFF94_ENERGY>
52.8619

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10556698 54 16987417726055489801
10674148 151 17750814306351230244
10763959 59 18271813380676160126
11070050 100 16660359268877409648
11089746 13 18335132077444514098
11101153 10 18267581502434053381
11405975 8 18187358848801443962
11475781 23 14404625342326600539
117089 54 11315677188412518840
11796584 16 11095884830993171287
12422481 6 17676202455446972565
12596602 18 12973601140717988686
12633257 1 16951114227069297876
13167372 99 18411978057701052128
13690498 29 16628826516770334911
13782708 43 8935009165658110252
14211702 104 9439400242133389357
14251740 57 8214150659691630944
14251751 18 9079125457297831865
14347332 77 10159708988259843795
14790565 3 18410854352380209273
14848178 5 9655574110910425933
14951699 99 17895486928603157884
15163728 17 18201725063144516231
15183329 4 17775287161955294017
15188451 53 14057007157020596299
15348495 7 18040157305473394587
1768 23 17845393080321238601
17844677 252 18410015463420659947
17959699 21 18411980277851004010
18222031 100 12463573980339664626
19377110 9 13984949583898673158
19958102 18 12895071782690221261
20281389 69 18334574612464600855
20567600 247 9439409025383428324
20691028 202 18411702046239993745
20715895 44 18343580724976493576
20775438 99 11815890176715528620
21304253 335 18335704974431254876
21401589 2 18334017211735507419
21641784 216 16486984972569095121
22956985 138 8340644061114981390
23559900 14 18130791114456917470
23569914 152 12244344397213857321
23569914 2 17834909292437555697
249057 25 18268124574482834735
25122255 55 9871754589647906401
25222932 49 11386379148963015426
268830 7 18262223487034014742
2748736 6 18340760511705713513
2838139 119 18341608265314289736
2916195 48 18407760339766095515
29717793 49 11959729361101471667
33382 64 8574711321058881126
3472631 163 18341047428906414351
34797466 226 17845942921633285687
3552219 110 18272372010709898753
3680242 22 17967805042519812264
4259306 186 10159695798425645471
465052 167 12107782991591202794
5104073 3 17821722870964977194
57483677 66 8646771105583039775
57724786 102 18411983550631985814
633830 44 18410569604654769734
7495541 125 11602544234142386118
7808743 9 18412541025008532755
8863177 126 8718556016816923196
90127 26 18337116751751569246
960060 61 15698005136818570550

> <PUBCHEM_SHAPE_MULTIPOLES>
460.23
16.4
2.98
1.46
6.85
2.14
-0.07
13.16
-0.53
-1.79
-0.09
0.26
-0.1
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
980.417

> <PUBCHEM_SHAPE_VOLUME>
255.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
