10083174
  -OEChem-04262415063D

 31 33  0     0  0  0  0  0  0999 V2000
    4.6995    0.4172    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746    1.8594    0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963   -2.8712   -0.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -0.3727   -0.1889 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093    0.3919   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -1.1443    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -0.4968   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084    1.2399   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102   -0.2296    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959    0.7750   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    0.7004    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210   -1.6649   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241   -0.5303   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -1.7763   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166    1.8789    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   -0.5868    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097    1.8203    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608    0.5900    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    1.0269   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1543   -0.3193   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686   -1.9535    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766   -1.5971    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929    1.7346   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    2.0193    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    0.5299    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -0.8145    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645   -2.6004   -0.2969 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    2.8510    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507   -1.5346   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    2.7355    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4452    0.5471    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  ISO  1  27   2
M  END
> <PUBCHEM_COMPOUND_CID>
10083174

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.47
11 0.09
12 -0.14
13 0.09
14 0.47
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.84
5 0.37
6 0.37
7 0.11
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
6 1 4 5 6 8 9 rings
6 11 13 15 16 17 18 rings
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0099DB6600000001

> <PUBCHEM_MMFF94_ENERGY>
55.7254

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.544

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261669367432919210
10411042 1 17258499375772995870
10493431 412 18270690762230001881
10616163 171 18410858806124567430
10967382 1 18411421678857670029
11132069 177 18412545383798899525
11543360 7 15195271024203267677
12173636 292 18340486651916723165
12236239 1 18040154028908862068
12251169 10 18334855004850986118
12390115 104 18058185946353185137
12403814 3 17822007601663813957
13140716 1 18196377146224901243
13380535 76 18341333310187572871
13538477 17 18334574676609645942
13583140 156 17167864162329801297
13675066 3 17967533449967054346
14790565 3 18340782437835883353
15042514 8 18338240478742661211
15196674 1 18411139091537209647
15209294 21 17846226492954885521
15309172 13 18339371764485024633
15375358 24 18060420213745844820
15536298 74 18270684143105065382
15669948 3 18339923813305384254
16945 1 18412830204898155055
1741750 31 18343025462687620915
17804303 29 18342738563235884713
17846911 113 18342454816057814113
1813 80 17024028147830039102
18186145 218 18128546963409552924
19050596 39 18259981600373678546
20510252 161 18201723899213673289
20645477 56 18413393132965094812
20715895 44 17828473675018307949
21267235 1 18336274491484623194
21501502 16 18193276510037915956
21524375 3 18337390444352651323
2334 1 17836084842370996623
23402539 116 18342728624976733711
23463225 33 18262236616606236826
23557571 272 18131075977972257814
23559900 14 18201165369319442454
2748010 2 18123764054001803959
34934 24 18409164437246567684
474 4 17314237850679762332
5104073 3 18408886213375452234
537710 114 18411140220797415768
633830 44 17914899734141304869
69090 78 18410008814884606107
7097593 13 18115855322724452402
7364860 26 18198343949199593222
77492 1 17967531302884391350
9709674 26 18343026587985279758

> <PUBCHEM_SHAPE_MULTIPOLES>
347.84
8.26
2.17
0.84
3.32
0.68
-0.01
-2.29
-0.98
-1.46
0.09
0.73
-0.02
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
760.795

> <PUBCHEM_SHAPE_VOLUME>
187.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$