36245
  -OEChem-05251307353D

 31 32  0     1  0  0  0  0  0999 V2000
    3.0588    1.1524   -0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2772    1.1858   -0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660    0.4245   -0.3137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0232   -0.8515    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176    1.2750   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -1.7067    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    0.4788   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344   -0.9223    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -1.6151   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845    1.1610   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -0.9262   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907    0.4616   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -1.6931   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    1.5757    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    0.1482   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -1.4397    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613   -0.5966    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    1.7310    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738    2.0915   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097   -2.1763   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -2.5100    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851   -2.7003    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    2.2462   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705    2.0604   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844    1.4479    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -2.7449   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583   -1.2926   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546   -1.6564    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091    0.7227    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557    2.2944    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314    2.0670    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36245

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.14
12 0.08
13 0.14
14 0.28
2 -0.99
22 0.15
23 0.15
24 0.36
25 0.36
3 0.27
5 0.14
6 0.14
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
6 3 4 5 6 7 8 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00008D9500000001

> <PUBCHEM_MMFF94_ENERGY>
36.5383

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.392

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410009931439186901
10967382 1 18409731733480058765
10980938 120 18411141363411521830
11132069 177 18335136518203067961
11471102 20 18410290277129434853
11543360 7 15769489932316532221
11680986 33 18409454678214859594
12382932 28 18410574028132857320
12932764 1 17703228528340003991
13140716 1 18409165485071252498
13296908 3 18260835903375436155
13380535 21 18409739481701404454
13380535 76 18409444825438491754
13897977 150 18410853287022604533
13922767 16 18340483370487647826
14144814 61 18410014338201960369
14325111 11 18409731763750623117
14897335 6 18411976983479160631
14911166 2 18265904557553597758
15196674 1 18410013230411712215
15219456 202 18410295817315532115
15442244 35 18267023847479085954
15536298 74 18413671301149400894
15775835 57 18343023315214437869
16945 1 18120380005881756030
17804303 29 18337959965606159062
18186145 218 18262236621127973253
193761 8 16967732967007410927
20201158 50 18339364037506919863
20510252 161 18341899610405220513
20525323 117 18265606757195042190
20528008 55 18411416202721685021
20645477 70 18271524204364236207
21501502 16 18410852187389774431
2334 1 18409452522109602494
23402655 69 18341602695390404397
23463225 33 18334294253873458046
23559900 14 18412825772866263558
2748010 2 18409174311281682694
5104073 3 18409452470865265035
528886 8 18410289233162192483
53812653 166 18271240633575334192
63268167 104 18412552019528640339
6333449 129 18339921631656799757
69090 78 18411976949567977639
7364860 26 18343019948408724054
8809292 202 18187655669390159563
9709674 26 18410578417632073407

> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
6.4
2.01
0.71
1.01
0.31
0.05
-1.85
0.57
-0.71
0.1
-0.14
-0.06
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
582.206

> <PUBCHEM_SHAPE_VOLUME>
158

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$