4535856
  -OEChem-05211317003D

 37 39  0     0  0  0  0  0  0999 V2000
   -3.3858   -3.2724    0.2009 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259    3.4793    0.3071 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4571   -0.5273    0.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493    0.4639   -1.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -0.0185    0.1580 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    0.0660    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091   -1.1811    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549    1.2368    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364   -1.2295    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    1.2718   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -0.0151    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -1.2678    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    1.2478    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237    0.0389   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   -1.8973   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825    1.5618   -1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -1.8851    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    2.1786    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -3.0156   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456    2.7647   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    0.1665    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -2.1375    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -1.1473    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844    1.3725    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634    2.1164    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691   -2.0813    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074   -1.4111   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    1.2993   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    2.2001    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -0.0242    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017   -1.5737   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    0.9660   -1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196   -1.6070    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814    2.1777    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -3.6930   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0773    3.2587   -2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396   -0.5560    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 37  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 31  1  0  0  0  0
 16 20  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4535856

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
11 0.63
12 -0.18
13 -0.18
14 0.66
15 -0.15
16 -0.15
17 -0.11
18 -0.11
19 -0.11
2 -0.08
20 -0.11
3 -0.65
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
4 -0.57
5 -0.81
6 0.06
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 cation
3 3 4 14 anion
5 1 12 15 17 19 rings
5 2 13 16 18 20 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0045363000000001

> <PUBCHEM_MMFF94_ENERGY>
33.5893

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261667096033601394
11045515 52 18045777051458657487
11101153 10 18045788042591685244
11578080 2 17630874105323795833
11809386 21 18334571348379731202
12173636 292 18197778795679970581
12500047 106 18340481154353231336
12553582 1 18195803187801347371
12643181 29 18125165931934549246
12714826 92 18272375307952461538
12788726 201 18335968827568846851
13004483 165 18268706302386507067
13140716 1 18267026240081799299
13583140 156 17703495654664454594
13681431 1 17613992319818193193
14178342 30 18337935840906330482
14251751 93 18409169891965952962
14508225 48 18266729371895008901
15042514 8 18410862096575541787
15842332 3 17822558431277483586
16752209 62 18340188756931931907
17093844 174 8430323416420434236
17357779 13 18197198455503844215
1741750 31 18268147561142235920
17539 30 18340476859565010751
1813 80 17980779434309475151
18785283 64 17545330679069577427
20645476 183 18266731394624229421
21202864 24 18341347621392987521
21339142 126 18340769342321725035
21426921 1 18410856577051793394
21524375 3 18118678821250022881
22182313 1 17917162610812894230
22907989 373 18410854395224511261
23419403 2 17272549871533294993
23557571 272 18272657839702123564
23558518 356 18188212116852739560
23559900 14 18269260413112864000
23598288 3 18339350890401329026
25147074 1 18041828529046403570
283562 15 18262796384031558002
3091708 16 9130191197150733089
312423 11 18114753740980065308
350125 39 18409736187387986400
394222 165 17610621916783125425
4409770 3 18410284814374314935
474 4 17693090769629787657
559249 180 18264201414485394706
57262259 84 18338508759573810639
58051976 100 18411986870631084516
58779409 54 18340474630149955709
59554788 170 18125444365218936078
59755656 520 18268147557116495229
6049 1 17988354979267241192
70251023 43 18266737076644637058
7164475 11 18337672039546157556
7615 1 17750216089534513130
81228 2 18263632009143126761
8272917 22 17476357202437427401

> <PUBCHEM_SHAPE_MULTIPOLES>
402.57
8.07
4.08
1.15
13.5
0.21
-0.23
-0.49
-0.72
-7.21
-0.42
-0.42
0.08
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
837.611

> <PUBCHEM_SHAPE_VOLUME>
231.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$