32065530
  -OEChem-04182422133D

 45 48  0     1  0  0  0  0  0999 V2000
    5.4386    1.1743   -1.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484    0.9380    1.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    0.4215    0.3581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380    1.2889    1.3928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    0.4621   -0.5756 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    0.2995    1.2866 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0874   -1.1360    1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575    0.6674    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -2.2063    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045    1.4986    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    0.9739   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    0.7337    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -2.6176    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540   -2.7835    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547    2.0843    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483    0.8467   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707    1.0280   -1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141    2.1299   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0311    1.6118   -1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    1.1490   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -3.6063   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387   -3.7721   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846    0.6751   -1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   -4.1835   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240    0.8849   -2.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5835    1.4377    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    0.9958    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -1.3405    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   -1.2023    2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    0.2461   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.5472    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723   -2.1800    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899   -2.4765    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8497    2.4857    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825    0.6279   -2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3989    2.5772   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7211    1.6617   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228   -3.9268   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -4.2220   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    0.4298   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300   -4.9534   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    0.8662   -3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5600    0.5927    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6302    1.6265    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034    2.3237    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 32  1  0  0  0  0
 14 22  2  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 26  1  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32065530

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.28
10 -0.15
11 0.23
12 0.72
13 -0.15
14 -0.15
15 -0.15
16 -0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.04
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.01
26 0.18
3 -0.73
30 0.37
31 0.27
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.03
40 0.15
41 0.15
42 0.15
5 -0.57
6 0.48
7 0.14
8 0.01
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
3 4 5 8 cation
5 1 16 20 23 25 rings
5 4 5 8 10 11 rings
6 10 11 15 17 18 19 rings
6 9 13 14 21 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
01E947FA00000002

> <PUBCHEM_MMFF94_ENERGY>
43.8026

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.779

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 18115607996927262637
105312 117 18408608071298721748
107951 10 18272937120019241751
11621639 307 16808438355618011364
12160290 23 18191858136038634115
12788726 201 17902796597726213558
12895837 130 17680168531892160924
13149001 5 18199744915485584528
13257819 37 18336272318368419231
133893 2 17901679162988532184
13681431 1 17545031611469206211
14251757 17 16845568750995655895
14713325 29 18189906485714629203
15439362 3 18193555571517195886
15775530 1 17340950566705985441
16752209 62 18192704760023890698
17980427 23 13767938905589863955
21285901 2 17698167596656148142
21304303 94 18059852801648912383
21344244 181 17775287192305266079
2255824 54 17981314596098830195
22620623 9 18198623435142098655
22907989 373 18121789584057015943
23559900 14 17765980715803000467
26353 1 17329429956905437495
27425 322 18273209824573156413
3027735 51 18199475531026727174
3552219 110 14422674088011093922
3729539 64 18050871930670497702
38695281 34 18336543824678374685
4015057 19 16988849418953441608
4409770 3 18197209454752039255
46194498 28 17901377897657369101
59755656 520 18410853256862777596
6669772 16 18115027398958633170

> <PUBCHEM_SHAPE_MULTIPOLES>
508.39
10.9
4.27
1.86
4.71
7.19
0.29
-13.09
3.71
-2.69
0.84
0.85
-0.48
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1121.259

> <PUBCHEM_SHAPE_VOLUME>
274.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$