2746196
  -OEChem-09192612113D

 37 39  0     0  0  0  0  0  0999 V2000
    5.8012   -2.0215   -0.8732 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    3.4344    1.3061 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244   -3.7454    0.5214 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1162   -2.0657    1.2081 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -2.5208    2.1902 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    0.2622    1.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147    0.6808   -0.5028 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    1.7307   -0.6033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130    2.1001   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682    2.9648   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432    2.6179   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -0.1317    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119    0.1841   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934   -1.5817    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    1.6735    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758   -1.1030   -2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -2.0017   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    0.7815   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.5225    1.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -2.4839    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    1.1240    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361   -0.4296   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    0.2573    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983   -1.2961   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906   -0.9527   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122    2.2337    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625    2.4267   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721    2.8354   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    4.0228   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149    0.8829   -2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645   -1.4895   -2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -3.0360   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800    2.6572    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    2.0652    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371   -0.7212   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7236    0.5395    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   -2.2363   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  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>
2746196

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
25
43
42
41
40
46
15
4
32
19
31
29
21
28
17
30
1
39
47
24
6
8
36
12
23
9
33
35
7
20
38
27
13
26
44
18
16
11
22
37
34
5
48
45
14
3
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 0.18
11 0.2
12 0.62
13 -0.04
14 -0.12
15 0.17
16 -0.15
17 -0.15
18 0.05
19 -0.11
2 -0.08
20 1.16
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.18
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
4 -0.34
5 -0.34
6 -0.57
7 -0.47
8 -0.57
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 6 acceptor
1 8 acceptor
5 2 8 11 15 19 rings
6 18 21 22 23 24 25 rings
6 7 12 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0029E75400000002

> <PUBCHEM_MMFF94_ENERGY>
42.216

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18261112994419398903
10764073 3 18121252898678273867
107951 10 17168998763919552825
1100329 8 17256809988634975386
11135609 12 17971196060643826912
11578080 2 9631199862996384485
12156800 1 12697677353017871691
12363563 72 18201440315434199244
12553582 1 18341626957112182244
12596599 1 17060071353788528836
12788726 201 18126002668192109120
128993 33 10665765820349910295
13402501 40 18412825789344590902
14251740 79 18195811769588349740
14251745 187 18340474660162167824
14251757 5 18336564745748936150
14363568 33 17472721581082020160
14659021 117 18340188753005859412
14931854 50 18193268603087475358
15163728 17 15866022471048324165
15322534 239 18049168761310361574
15415430 2 18335128826222647925
16752209 62 18189605064898752632
17357779 13 18340197596180134788
17974551 9 17689475923373927643
19930381 70 17838038670138744343
20775438 99 17335301280611374199
21285901 2 16744778951678519175
23559900 14 18270673183092512848
2818148 4 17682995380080154537
3027735 51 18267866073280772618
3411729 13 17403191296389405393
5282940 2 17613715920976102250
70251023 43 18054500572223779847
8809292 202 18411982434104272428
9709674 26 18411980291121183636

> <PUBCHEM_SHAPE_MULTIPOLES>
482.55
8.4
4.22
1.55
11.96
0.5
0.26
-3.98
-3.39
-2.02
1.34
-1.3
-0.7
1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1030.906

> <PUBCHEM_SHAPE_VOLUME>
272.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$