82530
  -OEChem-06042102373D

 35 37  0     1  0  0  0  0  0999 V2000
    1.6339   -0.9310   -1.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591    1.2220    0.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    2.2558   -0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245   -2.7131   -1.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -0.2925   -0.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -1.5126    1.1216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    1.1946   -1.1836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825    0.7180   -0.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -1.0127    1.2188 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    0.4361    0.6194 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4844    1.2317    0.0180 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7379    0.1826   -0.8079 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9179   -0.5839   -0.4680 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6141   -1.8323    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    0.1911   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957   -1.3153    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -0.5779    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411    2.2383    1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340   -0.2841    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    1.3851   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -0.0844    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623    1.7161    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598    0.5558   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105   -0.1448   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045   -2.3594    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841   -1.5930    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931    2.7017   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616   -1.8780    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    1.8243    2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408    3.0339    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799    2.6876    2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -2.9142   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    2.1807   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028   -1.7610    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183   -0.7802    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82530

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
14
11
2
8
5
19
7
15
17
13
4
1
12
10
18
16
20
6
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 0.28
11 0.28
12 0.54
13 0.28
14 0.28
15 0.11
16 0.04
17 0.23
18 0.28
19 0.41
2 -0.56
20 0.47
27 0.4
28 0.15
3 -0.68
32 0.4
33 0.15
34 0.4
35 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 9 cation
1 9 donor
3 5 6 16 cation
3 5 7 15 cation
3 7 8 20 cation
5 1 10 11 12 13 rings
5 5 6 15 16 17 rings
6 7 8 15 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001426200000003

> <PUBCHEM_MMFF94_ENERGY>
52.7614

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.661

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18333448768044414021
10922523 26 18408038515638087350
1100329 8 16534250468985751850
11132069 177 18187643631023726253
11640471 11 16845002545758041532
12236239 1 15913327992101623774
12251169 10 17895747525506328984
12403259 226 18260268534180008365
12403259 415 18334577915125743989
12507560 40 18408601469986754572
12633257 1 17823399673515854464
12760667 363 17836651821278873462
13134695 92 17988354876235602212
13533116 47 18273220785345006795
13581323 91 17530960315159972673
13583140 156 17845080938892521927
13631057 29 12975899184302450105
13675066 3 18408038524523362569
14178342 30 18119238713223912706
14866123 147 17329713115620149842
15219456 202 18410570690948503949
15536298 74 18407757027876864003
16752209 62 17313105237569957763
17804303 29 18040724627740374663
1813 80 16772411521625291406
18186145 218 18335421219016605593
19049666 15 18336823087572802320
19422 9 13334729103020092613
19784866 170 18337665442856601728
200 152 17917705760935094255
20510252 161 18260551134586226817
20645477 70 18201716219817481278
20832881 197 18195247702717052626
21065199 12 18410009957377711449
21065201 7 17749388126939791107
21120745 212 16105566966291364792
22943178 12 18408038507174798687
23175994 123 18128540362313805406
23402539 116 18115576193037034479
23557571 272 18187648041432951993
23559900 14 18333453118930440678
268830 7 17775573035152329761
2838139 119 15050597422224173192
3004659 81 17460324252978383274
474 4 17201910647136956704
495365 180 18201143404397721962
5104073 3 18408886209497287713
6049 1 18335141968479637061
633830 44 18335129857083169757
69090 78 18411696617110843343
7364860 26 18189346812979055732
7615 1 16487257651236504930
77492 1 16056876931504532829
9709674 26 18260833747333677515

> <PUBCHEM_SHAPE_MULTIPOLES>
363.21
8.75
2.23
1.3
3.82
0.09
0.22
0.39
1.42
-2.65
0.04
-0.21
-0.3
2.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
784.501

> <PUBCHEM_SHAPE_VOLUME>
196.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
