62436
  -OEChem-05112402543D

 40 42  0     0  0  0  0  0  0999 V2000
   -0.9463    0.9336    0.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -0.4577    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -1.1048    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -1.1786   -1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -1.1618    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201   -1.2500   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    1.6436   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    1.6967    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901   -1.8762    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -0.5228    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    3.1042   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    3.1396    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -0.5148    1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991   -0.5890   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155   -0.5738    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926   -0.6479   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -0.6403   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   -0.6241    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896   -2.1367    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -2.2102   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845   -0.7356   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104   -0.1498    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562   -1.6897    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -1.8397   -2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406   -0.2464   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    1.4093   -2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885    1.5508   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    1.6205    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    1.5068    2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -2.9339    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -1.8450   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    3.4575   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    3.7501   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    3.8017    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    3.5139    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -0.4712    2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -0.5926   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -0.5693    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -0.6982   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859   -0.6860   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  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  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62436

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.81
10 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 0.41
36 0.15
37 0.15
38 0.15
39 0.15
40 0.15
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000F3E400000001

> <PUBCHEM_MMFF94_ENERGY>
51.2203

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17401762424666137645
12138202 97 17983848991595667332
12403814 3 18131347531701004634
12423570 1 11013954026116982311
13538477 17 17968663692196615888
13681431 1 18194120947958529333
13764800 53 18127692634548645456
14181834 199 17910943970350463535
14614273 12 18267584598208759110
14617773 55 17822295630633874594
14817 1 7913071420110596521
15906896 17 18045785593842485033
16945 1 18266177236394892901
17357779 13 18058710477728776013
17844478 74 17917996066238055706
1813 80 18270689778086333583
18186145 218 11530749414624711226
19868273 325 18412825793565652974
200 152 17458343061330246354
20097449 115 18337390555884469169
20361792 2 18339922726752556839
20510252 161 18335420145306430338
20600515 1 18337397144248380162
20711985 344 18337952285829756139
21041028 32 18339090397009298257
21296965 67 18337952393436209471
21330990 113 17844826797219532299
21524375 3 17617658752509274888
22112679 90 18194994956612911437
23402539 116 18410012148096096286
23419403 2 17904159897481516733
23557571 272 18341890780010416804
23559900 14 17895735367123678034
25 1 11891593686184550802
2748010 2 18198035131965002537
298252 57 13395255934039656417
3250762 1 17695083101604990887
430814 3 17539983775208564144
576247 118 18338234967797739499
5845 1 18131068259615268537
6049 1 17845936234901792746
6442390 28 17624433977815080417
6786 2 17119205051603646657
68419 9 17751091214722181822
6992083 37 17845939644736957087
7364860 26 17838058469842487047
81228 2 18338521828663640817
9981440 41 17125878099927234394

> <PUBCHEM_SHAPE_MULTIPOLES>
344.87
4.77
2.82
1.57
2.84
3.48
0
-3.56
0.05
-1.92
-0.08
0
-0.15
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.168

> <PUBCHEM_SHAPE_VOLUME>
192.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$