70247867
  -OEChem-04232416193D

 51 51  0     1  0  0  0  0  0999 V2000
   -1.4178   -1.4518   -0.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107    0.0747   -1.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    1.5633    1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -0.6176   -0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -4.2332    0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   -1.6855   -3.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526    2.5422    0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    3.5097   -1.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.5054    2.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    2.0544    0.6173 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037   -0.4211    0.2475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    0.9071    0.1213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7659    0.5255    1.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4298   -0.7933    0.6990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6988   -0.2771   -0.1029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3634   -1.8753    0.5088 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4638   -0.5692   -0.9751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9562   -3.1973    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    0.2842   -0.0821 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0659   -0.8682   -2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525    3.2575   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    1.6260   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    4.2870    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202   -1.2561    1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -1.8806    1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    1.1851   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.4301    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1643   -1.0842    1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -0.4815    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -2.0396    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -1.5478   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422    1.9587    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803   -3.4289    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503   -3.1935   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    0.4949    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342    1.2910    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926   -1.4045   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -1.3972   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    0.0482   -2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    2.0689   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168    1.5324   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877   -0.3448   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311   -5.0652    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563    4.9408   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    4.8812    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    3.8213    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652   -1.8579   -3.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    3.3847   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622   -1.1198    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109   -2.3465    2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932   -2.6426    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 36  1  0  0  0  0
  4 14  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  1  0  0  0  0
  5 43  1  0  0  0  0
  6 20  1  0  0  0  0
  6 47  1  0  0  0  0
  7 22  1  0  0  0  0
  7 48  1  0  0  0  0
  8 21  2  0  0  0  0
  9 24  2  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 32  1  0  0  0  0
 11 19  1  0  0  0  0
 11 24  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70247867

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
19
34
23
33
12
16
3
28
22
17
30
25
32
11
10
15
5
14
8
9
35
20
6
13
31
21
7
26
2
24
29
18
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.56
10 -0.73
11 -0.73
12 0.3
13 0.28
14 0.28
15 0.56
16 0.28
17 0.28
18 0.28
19 0.3
2 -0.56
20 0.28
21 0.57
22 0.28
23 0.06
24 0.57
25 0.06
3 -0.68
32 0.37
36 0.4
37 0.4
4 -0.68
42 0.37
43 0.4
47 0.4
48 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
6 1 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
4

> <PUBCHEM_CONFORMER_ID>
042FE5BB00000001

> <PUBCHEM_MMFF94_ENERGY>
54.0237

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.351

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17678717137408236245
11582403 64 16977540696737360084
12553582 1 18339377304671102375
12633257 1 18341055120697073216
12788726 201 18262531307350356728
13140716 1 18410859871107054328
13294875 104 16828411640948838926
13583140 156 17975396229405793559
14022347 108 18048072698503803111
14787075 74 17470453297162351190
14856354 85 18410572899517203674
15475509 35 17245855992865134675
20600515 1 18343589542386155449
21650355 55 18410851057997836171
23366157 5 17829898990069309821
23419403 2 17903894980041238117
23557571 272 18059866021130500124
23559900 14 17987254243378788918
43471831 8 17331402485482744857
469060 322 17488151916369557645
7097593 13 18262513685479524970
81228 2 18128559097145695241
90316 7 18410855438769811913

> <PUBCHEM_SHAPE_MULTIPOLES>
451.7
7.37
4.68
1.81
3.77
2.56
-1.01
-4.22
3.29
-2.43
0.53
1.72
-0.93
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
897.142

> <PUBCHEM_SHAPE_VOLUME>
264.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$