1220
  -OEChem-04192418133D

 43 44  0     1  0  0  0  0  0999 V2000
    1.9818   -1.3564    2.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124    0.1759   -0.5274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846    0.0928   -0.8313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2003    1.4085   -1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160   -0.2196    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    1.2902   -1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069   -0.0769    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    0.6694   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    1.2324    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -1.1089   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    1.3395    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267   -2.1901   -1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710   -0.6536    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    0.7926   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531   -0.5150    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    0.2057    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    2.4469    1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519   -3.5333   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -0.6588   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    2.2380   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    1.6894   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -1.2523    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.4375    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    2.2886   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    0.6715   -2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851    1.0717    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643    2.2151    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -1.4106    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880   -1.0753    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185    1.5300   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2679    0.4327    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447   -1.9094   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770   -2.3669   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    1.3493   -1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   -0.9626    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626    0.3116   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494    2.2616    2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235    3.4183    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302    2.5091    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221   -3.8621    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205   -3.4777   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -4.2957   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -1.6761    2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1220

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
7
5
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.27
13 0.08
14 -0.15
15 -0.15
16 -0.15
2 -0.81
3 0.27
34 0.15
35 0.15
36 0.15
43 0.45
5 0.14
6 0.14
7 -0.14
8 -0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 17 hydrophobe
1 18 hydrophobe
1 2 cation
6 3 4 5 6 7 8 rings
6 7 8 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
9

> <PUBCHEM_CONFORMER_ID>
000004C400000002

> <PUBCHEM_MMFF94_ENERGY>
39.3217

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.467

> <PUBCHEM_SHAPE_FINGERPRINT>
11725454 13 16701169764735462381
12236239 1 18333453144937692393
12500047 106 17988645164168426951
12553582 1 17458340819435971304
12596599 1 18334008402336044758
12730499 353 15482393045890960845
12788726 201 18196103355124284183
13140716 1 17169284813279156328
13583140 156 16988556922795217214
14178342 30 18341896294226543063
14289901 80 17488732501822432838
14576447 43 17824812576122641654
14787075 74 17473818906244388396
15375462 189 17894912906123748808
15842332 3 18116729580149022525
16752209 62 18271794774762100895
16945 1 18337663110151004156
19422 9 18336263530880895934
19433438 48 18187354433273746442
200 152 17531791550335411014
20600515 1 18130797741137741700
20645477 70 16515674580832958062
212916 134 18059012757696061785
21618674 53 18335150794626776928
21634736 98 17754452683867267606
22112679 90 18334017224019230573
231179 274 15769770217792958688
23402539 116 17531232964511678990
23493267 7 17775007864405462266
23503958 8 18271522082713922438
23557571 272 17632027415384924981
23558518 356 17322708577863780701
23559900 14 17774454789204379556
23598288 3 18264506133925058471
23598291 2 18188779464514652943
266924 1 18046640172344460613
2748010 2 17098316637658552444
427121 178 17701838591625091937
6049 1 16773798163815521962
633830 44 17750537194227205068
6992083 37 18333731308309975925
7615 1 18262238944642301877
77492 1 18261111902252779900

> <PUBCHEM_SHAPE_MULTIPOLES>
359.58
7.9
2.59
1.74
0.84
1.91
-0.25
-1.27
-2.45
-4.79
0.02
0.61
-0.31
-2.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.177

> <PUBCHEM_SHAPE_VOLUME>
208.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$