4965702
  -OEChem-05122414323D

 47 50  0     0  0  0  0  0  0999 V2000
    2.1604   -1.1103    1.3493 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939    3.4702   -1.1490 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    0.1266   -2.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747   -3.1250    0.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    3.3511    0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -0.8914    2.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -2.3449    1.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207   -0.9498   -0.6890 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857   -0.9032    0.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    1.3364   -0.7027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    0.2755   -1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -0.7632    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -2.0712   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137   -0.9531   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    0.2500    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    1.1661    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    0.2370    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4437   -2.0578    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -3.3349   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576   -1.0076   -2.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013    0.1454   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262    0.0689    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    2.3848    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    1.4786    1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912    2.6483   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    2.5733    1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    0.1450   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    0.5704   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504   -0.4878    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282    0.0211    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249   -2.2513   -2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695   -1.8423   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -0.0503   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820   -1.8378   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6912    0.2391    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    1.1889    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -1.9253   -2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627   -0.9865   -3.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    1.0132   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138   -0.7543   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431   -2.3286    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890   -1.9392    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368   -4.1563   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -3.6496   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990   -0.8776   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    1.6097    2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    3.5299    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 25  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 23  1  0  0  0  0
  5 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 19  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 21  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 22  2  0  0  0  0
 17 24  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4965702

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.45
10 -0.48
11 0.57
12 0.27
13 0.27
14 0.36
15 0.36
16 0.12
17 -0.01
18 0.28
19 0.28
2 -0.38
20 0.28
21 0.28
22 -0.15
23 0.08
24 -0.15
25 0.59
26 -0.15
3 -0.56
4 -0.56
45 0.15
46 0.15
47 0.15
5 -0.23
6 -0.65
7 -0.65
8 -0.81
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
5 5 10 16 23 25 rings
6 16 17 22 23 24 26 rings
6 3 9 14 15 20 21 rings
6 4 8 12 13 18 19 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>
1

> <PUBCHEM_CONFORMER_ID>
004BC54600000001

> <PUBCHEM_MMFF94_ENERGY>
61.0297

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.881

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 14326999765433791811
11640471 11 17824555075747978500
121448 382 18187091645916181218
12160290 23 18056183688318274473
12553582 1 18338226167758429467
12596599 1 17987230208879301067
12714826 92 18341898476190949577
12788726 201 18261107457436525251
13135754 10 18058754441145776337
13726171 33 18341905073535633840
14022347 108 17986383382724684768
14251757 5 18411703145392301669
14251764 30 18129959973559860766
14790565 3 17839184013289241425
14932701 244 18262532505947250868
1813 80 18198633309371957103
19319366 153 17750231401082478195
20429585 67 17915754261108790712
20645476 183 18048595924041057293
21133410 230 11016872821620160044
21591331 117 18265634228196446107
22122407 14 11968395600647488895
22182313 1 17988063582953214240
23419403 2 17468797372473893024
23557571 272 18272364248649245876
23559900 14 17986101921434105310
238078 22 18408889563576542883
4058900 60 17618513082220190625
4371632 12 13293276080477604067
445580 2 11458688527016318952
4921388 177 18270409273867125444
5283178 26 17060350633689253055
57527585 103 16191760439444188846
6287921 2 17413588698556892287
77296 10 14707764160317407232

> <PUBCHEM_SHAPE_MULTIPOLES>
498.48
8.97
4.02
2.05
6.59
0.75
-0.08
-3.12
-3.92
-6.55
0.08
1.75
-0.36
1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1042.126

> <PUBCHEM_SHAPE_VOLUME>
286.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$