60490
  -OEChem-09042101173D

 28 29  0     1  0  0  0  0  0999 V2000
    0.4383    1.2572   -0.8216 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116   -0.9953    1.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479    1.3749   -0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -0.2243    0.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188    0.7925    1.4642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -0.5218   -0.8649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2329   -0.2890   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -0.5993    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -1.1824   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981    0.7496   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548   -1.9630   -1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085   -1.1683    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    1.5338   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -0.3931    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3450    0.9434    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    0.6850    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    0.1323   -1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -2.2167    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -2.2165   -2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097   -2.0654   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -2.7072   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426   -2.2143    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    2.5810   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919   -0.8413    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.5382    0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -0.3754    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    1.4422    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    0.2232    2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60490

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.04
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.69
18 0.15
2 -0.44
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.37
28 0.37
3 -0.57
4 -0.32
5 -0.8
6 0.48
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000EC4A00000001

> <PUBCHEM_MMFF94_ENERGY>
33.4068

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.357

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18201164256458851094
10498660 4 14907905912210228401
10799339 124 18407757032282614008
11089746 13 17632565055528535824
11132069 177 18342166774450654220
11543360 7 12319449995969943056
12251169 10 17894918450947217649
12500047 106 17632290194363708526
12670546 177 10952047870782783768
128620 24 9511456727868820548
12892183 10 17968386658495742393
13214271 11 18259702319703392823
13296908 3 16298374782352865502
13675066 3 18114181925702481084
13760787 5 17968087651736758110
14445660 50 18342736342837889438
15209294 21 18343297106795596312
15309172 13 18409443708984566678
15653759 3 16515681143516534756
15775835 57 18273216417020089272
16945 1 17988932162625976662
1741750 31 17775573035120881927
17844478 74 17313095350465338020
18186145 218 18335696157264140582
19026448 4 14779531401681093222
19422 9 18341606083687123046
200 152 18266166413515501623
20279233 1 16588571093674251462
20281475 54 17385443249948814378
20361792 2 13046233835298678043
20645477 70 18042664170742307494
20871999 31 13254503225153914385
21065199 12 18040721372044258257
23184049 59 18410013199882678702
23557571 272 15841554132266986023
2748010 2 17690830169359340038
3268164 11 15482664650774232753
4028521 119 14836129810434452961
465052 167 12468942896145635521
5104073 3 18338789122254335762
53428517 58 11815889067937933172
6049 1 15357969096891380262
633830 44 18261675965167246526

> <PUBCHEM_SHAPE_MULTIPOLES>
311.42
8.39
1.67
1.13
0.1
0.15
0.12
-2.26
2.42
0.18
-0.33
0.94
0.13
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.843

> <PUBCHEM_SHAPE_VOLUME>
178.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$