4126948
  -OEChem-05211302203D

 34 35  0     0  0  0  0  0  0999 V2000
    2.8506    1.4593   -0.0378 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776   -1.3226   -1.4908 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7167   -2.6716   -0.5502 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082   -2.8009    0.0095 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    2.1240    1.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    1.8991   -1.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -1.0071    0.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693    1.1887   -2.8163 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258   -0.2555    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    1.4123   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246    1.4371    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    1.4696    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024   -1.0096   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -0.8084    1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967    0.2153    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466    2.6284    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    0.1849    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967   -2.3620   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -2.1608    1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406    2.5980    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128    1.3763    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -2.9376    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202    1.2899   -1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -1.9470   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    1.5430    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691   -0.5825   -1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331   -0.2224    2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -0.7143    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    3.5887    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919   -2.9675   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -2.6096    2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028    3.5255    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9989    1.3589    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380   -3.9907    0.6623 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 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 23  3  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 14 19  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4126948

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
64
15
35
59
25
12
54
63
40
44
13
62
51
34
65
46
38
23
18
32
67
42
37
60
16
14
45
9
29
61
24
21
36
4
50
53
43
30
27
49
52
55
19
11
17
56
58
8
10
22
31
39
20
57
2
28
33
26
66
48
41
7
3
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.33
10 0.05
11 0.03
12 -0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 0.49
24 1.3
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.34
5 -0.65
6 -0.65
7 -0.36
8 -0.56
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
6 11 15 16 17 20 21 rings
6 9 13 14 18 19 22 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
003EF8E400000001

> <PUBCHEM_MMFF94_ENERGY>
57.6725

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.467

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17978507860356004720
10616163 171 18341337755156912274
11513181 2 18202287987371072910
11552529 35 17703792556662422257
11578080 2 18115290216502711444
12422481 6 17987257581280677283
12553582 1 18196378245683580099
12596599 1 18128263285557828938
12633257 1 18057614174146274825
13167823 11 18336555940464715921
13533116 47 18411419518726477585
13583140 156 17845637231589145288
13631057 29 18199474440120299232
14251757 17 17315881521420259423
14429115 67 18411414051133194783
15537594 2 18268448977942050963
17349148 13 17845088472276221765
17492 89 18411703196631768003
17818456 19 18267313023438335665
1813 80 17168718431251330676
20681651 13 18130798875209081569
20691752 17 17385724673496505808
21054139 6 18265339576613362892
21315759 227 17824544303675010715
235170 7 16805601533554630183
23559900 14 18058456413317802540
23598288 3 18264509329333462321
25222932 49 17625256803460260535
463206 1 17905887337881755003
5309563 4 17690850381560525987
532947 4 17405147323168429077
633830 44 17023193699228091473
6823239 73 17916601829965552950
7097593 13 18411702079934911832
9709674 26 18335990838800926664

> <PUBCHEM_SHAPE_MULTIPOLES>
453.35
9.49
3.65
1.61
1.37
1.65
-0.8
5.66
0.99
0.95
-0.09
-0.79
-0.28
-1.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
962.825

> <PUBCHEM_SHAPE_VOLUME>
253.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$