60969
  -OEChem-05142400453D

 45 46  0     1  0  0  0  0  0999 V2000
   -0.3039    0.9364    0.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    1.8669   -0.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024   -0.7833    0.0509 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1648   -0.3485   -0.0238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9547   -1.3968    0.8269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7167   -0.2057   -1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -0.9847    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337    0.5495   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    0.5355   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363   -0.6973    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575   -2.8149    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923   -0.8840    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974   -1.4371   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -0.2695    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815    1.9569    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -1.7527   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.5851    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310    3.2277    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461   -1.3266    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768    4.4133    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -1.4780    1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -1.2048   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090    0.2459   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -1.7923    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813   -0.1009    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021    1.6006   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    0.1636   -2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.2972    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111    0.8878   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -2.8735   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546   -3.1908    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -3.5151    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330   -0.1243    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -1.8734    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3882   -0.7753   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -1.7998   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013    0.2865    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976   -2.3335   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926   -0.2587    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    3.4335    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    3.0713    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033   -1.5742    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682    4.5986   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    5.3168    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    4.2368    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60969

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.14
12 0.27
13 -0.15
14 -0.15
15 0.66
16 -0.15
17 -0.15
18 0.06
19 -0.15
2 -0.57
3 -0.81
36 0.15
37 0.15
38 0.15
39 0.15
4 0.42
42 0.15
7 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000EE2900000001

> <PUBCHEM_MMFF94_ENERGY>
63.7284

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18408038498590112915
11578080 2 16807820331034422244
12035758 1 18337383932849934947
12507560 14 18412266142358481891
12532896 13 17403455174504509764
12714826 92 17822011986614510663
12716301 132 16807539886966186061
12788726 201 18193557762035192320
13083527 12 17546139249365406562
13140716 1 18267581312638568360
13149001 5 18189314896807878327
14022347 108 18337680728260034402
14181834 199 18192989537481805085
14223421 5 17759531357956002851
14955137 171 18199190779321687688
15848700 24 18411697673224379183
16945 1 18196668499320209987
17357779 13 18199739272008885236
17804303 29 18113903779858441227
1813 80 18059586762525693748
18785283 64 18119811567007928073
20510252 161 18189334580648361206
20600515 1 18342463633936922394
21041028 32 18413110541740544517
21501502 16 18122058981860334199
21524375 3 17187855753160256584
23175994 123 18411138013463423679
23402539 116 18340474561568038414
23419403 2 18043506482147369605
23526113 38 18192682632156969133
23557571 272 18336270055316136958
23558518 356 17329978110617214183
266924 87 18050566235898249390
2748010 2 18268127821483274656
31174 14 18263646341269443689
3250762 1 18047181131748723767
3286 77 18335703884026337463
4175511 71 18340220638632205017
589210 1 17907293608683873851
6442390 28 17188707342138504280
6992083 37 17632001009983719495
7364860 26 18195531617050389016
81228 2 18193845829776113840

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
5.96
3.6
1.32
1.26
5.27
0.26
-3.97
-0.57
-1.02
-0.49
0.07
-0.11
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
816.215

> <PUBCHEM_SHAPE_VOLUME>
222

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$