60285940
  -OEChem-05132422523D

 35 36  0     1  0  0  0  0  0999 V2000
    5.0910   -0.8619    0.8695 S   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3205    1.3983    1.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069    1.6451   -1.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -1.8802    1.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -0.0981   -0.1366 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    0.4041   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -0.2650   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316    0.1284    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283   -0.3663    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    0.5180   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171    1.6693   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046    0.1997    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776    1.3935   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9203    2.1640   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -1.4956   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619   -0.5661    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141   -2.2616   -0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667   -1.7969   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4847   -1.7213   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4447    1.7924    1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -1.3534    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -1.0276    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    2.3242   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876    1.7926   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    3.1489   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -1.8701   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4194   -0.2715    1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962   -3.2193   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675   -2.3942   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2889   -2.4344   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8201   -0.9972   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064   -2.2592   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3387    1.9330    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165    1.1047    2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056    2.7676    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60285940

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 0.24
10 0.54
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.36
20 0.28
21 0.15
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.5
5 -0.55
6 0.12
7 0.09
8 0.06
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
6 6 8 9 11 13 14 rings
6 7 12 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0397E3F400000009

> <PUBCHEM_MMFF94_ENERGY>
70.417

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 18411422846888574376
11405975 8 18343867705779654320
12107183 9 18197506116532265712
12236239 1 18409450327950766547
12553582 1 18114175299037493802
12596602 18 18131347514747866194
12633257 1 18411985723748307069
12839892 36 18131630101414822175
12916754 54 18335416902374065301
13103583 49 18341614763668231240
13167823 11 18411699919608196062
13533116 47 18264770033394401651
13583140 156 16486966280618324590
13675066 3 17203890747487755822
14420673 8 18128266579792937902
14739800 52 17701815707918721640
14849402 71 18196930201112659008
15238133 3 17632025147526369536
15537594 2 18115029598097686234
17780758 139 18201993288225980194
17818456 19 18129951057228346608
17857418 61 18261664931043068746
17870717 6 14056716834026322491
1813 80 17895203177219498902
19050596 39 18342458170469476725
19377110 9 18339354288263500160
19422 9 18411702131421271717
200 152 18260822756717666693
20028762 73 18411973693962636174
20281475 54 18410852204664407380
20554085 129 17273690958840174217
20645477 56 14333127494085597040
20645477 70 17458614662197787730
21065198 48 18341054102689882717
22646028 1 18409726304641435654
22950370 63 18335986372673443214
23175994 123 16370725963518287493
23503953 91 18272090469953191032
235170 7 14490471942027797706
23522609 53 18118715199908441628
23557571 272 17131287829789488341
23559900 14 17386006238630651420
23596394 208 15647320923659273146
312423 11 18335708277239830740
3286 77 18200868594867590721
351380 3 18260828172893408186
4214541 1 18343586235192843325
5104073 3 18412544331626994672
5281201 14 17240193361577893276
559249 180 18410570652768720807
573450 72 18272932738973030243
5924683 9 17274528932270855391
633830 44 16805319998284957676
7064713 232 18202562860702609827

> <PUBCHEM_SHAPE_MULTIPOLES>
392.85
12.8
2.38
1.27
4.22
0.06
-0.4
4.89
-3.38
-0.29
0.15
-0.06
-0.08
-2.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
819.972

> <PUBCHEM_SHAPE_VOLUME>
224.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$