22496603
  -OEChem-05122423113D

 34 36  0     1  0  0  0  0  0999 V2000
    3.3260   -0.7499    0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517    0.6724   -0.4937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640    1.8665   -0.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -2.5253    0.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -0.3013   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    0.7124   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527   -1.7456   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693   -2.6323    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -0.4863   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    0.1197    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    2.0532    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -2.0440   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995   -1.1286    0.4500 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5607    1.4605    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669    2.4422    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799    2.7049   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802   -0.4185    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560   -2.0614    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -1.8970   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151   -2.6720    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563   -3.6535   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479   -0.1575   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636   -1.1817   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -2.6919    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972   -1.9730   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931   -1.1160    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    3.4806    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763    1.7547    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055    3.7569   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8273   -0.4046    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758    0.6169    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280   -0.9157    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -2.9790    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677   -3.0340   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 16  2  0  0  0  0
  4 13  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 27  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22496603

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
5
1
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 0.08
12 0.28
13 0.27
14 -0.15
15 -0.15
16 0.14
2 0.31
27 0.15
28 0.15
29 0.15
3 -0.71
33 0.36
34 0.36
4 -0.99
5 -0.14
6 -0.15
7 0.14
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 acceptor
1 4 cation
1 4 donor
5 2 3 6 11 16 rings
6 1 5 7 8 10 12 rings
6 5 6 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0157455B00000002

> <PUBCHEM_MMFF94_ENERGY>
30.4471

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.639

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 17548416359205089408
10967382 1 18050564337585644150
1100329 8 16462483138023701739
11067466 332 18189629387140112484
11471102 22 18264775526530927425
11680986 33 18268419161941906916
12506688 2 18411703196625804707
12553582 1 18410856538307923671
13140716 1 18123461950165230450
14115302 16 17973735670616258764
14178342 30 18339633448047317920
14251705 54 18409449219142640827
14251717 144 18122901199272176095
14790565 3 17905338668478509957
16945 1 18268698571292348060
193761 8 18339357466106697700
19591789 44 17833555965579665116
20028762 73 17192357136653756670
20645476 183 17397008767816119660
20645477 70 18190730033161760327
21197605 99 16822223091635791243
21427221 339 17700446665575132257
21501502 16 18337677420918750032
22721475 48 18408326583532106495
23184049 29 18264483975587567202
2334 1 18411974746181195932
23559900 14 17837765626911043270
2748010 2 18340752759516233812
3312278 4 18122907530127511534
33824 294 18121775299243988139
54173680 148 17978792307576249486
5493415 88 18338792304492662026
81228 2 17336463039204535464
8809292 202 17978509737245565974
9709674 26 17910105811683125814

> <PUBCHEM_SHAPE_MULTIPOLES>
329.04
5.48
3.37
0.77
2.78
0.25
-0.01
-2.97
-1.08
-0.65
-0.03
0.26
-0.01
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
711.813

> <PUBCHEM_SHAPE_VOLUME>
181.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$