16738589
  -OEChem-04162416513D

 38 40  0     0  0  0  0  0  0999 V2000
    1.5771    2.8587   -0.0272 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140   -1.5316   -0.0905 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   -1.3097   -0.2893 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1593   -1.0874    1.6806 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416    3.1345    1.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    3.9321   -0.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058   -3.3545    1.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538    0.5440    0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475    1.6182   -0.5738 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831    0.3216    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906   -0.7400   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551   -1.9988   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356    2.1699    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    0.1444    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160   -2.1591    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -0.5797   -2.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021   -1.0934    1.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627   -3.0603   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992    1.5457    1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    2.2473   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -1.6453   -2.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103   -2.8832   -2.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    0.9992    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379    1.7005   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    1.0766    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872   -0.8495    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848    1.6292   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    0.9583    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056    0.3673   -2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -1.2151    2.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430   -4.0404   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    1.4655    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125    2.7192   -2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -1.5080   -3.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532   -3.7121   -2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    0.5206    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707    1.7611   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771   -3.2685    2.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  7 15  1  0  0  0  0
  7 38  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  1  0  0  0  0
 19 23  1  0  0  0  0
 19 32  1  0  0  0  0
 20 24  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16738589

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.45
10 0.2
13 -0.01
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.08
26 1.3
27 0.42
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.45
4 -0.34
5 -0.65
6 -0.65
7 -0.53
8 -0.36
9 -0.76

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 donor
6 10 11 12 14 15 17 rings
6 11 12 16 18 21 22 rings
6 13 19 20 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00FF691D00000001

> <PUBCHEM_MMFF94_ENERGY>
75.2916

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.64

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17168694224667626844
11828532 37 17386272226709752205
12156800 1 16166417151700547247
12553582 1 18123481483539394341
12633257 1 18123467177008482891
128993 33 9726473936014812491
13083527 12 18335687377960746697
14178342 30 18129946663271171937
14386348 128 8932988327404728100
15664445 248 17897192262722146221
17138139 8 16980668150510147183
17492 54 18047502137905426308
18981168 100 9582075031026266637
20600515 1 17832133936136160392
20645477 70 18340490075348393333
20905425 154 18336547118733674116
21315764 371 16486101004086097319
21421861 104 18269296632935827921
23184049 29 18046626711420906865
23419403 2 16519018200304665920
23559900 14 17987529117312369301
238 59 18192451846268228288
25222932 49 17900264405758713323
35225 105 16816318679396096814
3797600 57 18059578060774446913
460360 51 18189065196675008681
469060 322 17545262749835344570
484985 159 15873878365390945058
5265222 85 15529417727686599294
6287921 2 17775019967966674631
6438718 38 16832080191617765220
6669772 16 18194697079979251548
6823239 73 18058185946078397919
70634741 139 16184703645290682358
81228 2 17335058953971155356

> <PUBCHEM_SHAPE_MULTIPOLES>
488.64
6.07
4.36
2.09
7.66
1.67
0.38
-3.72
-2.35
-1.56
0.66
-1.23
-1.1
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1062.138

> <PUBCHEM_SHAPE_VOLUME>
270.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$