54716017
  -OEChem-05042419333D

 35 37  0     0  0  0  0  0  0999 V2000
   -3.9360   -0.9565    0.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -2.6469   -0.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025   -0.3364   -0.1925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    0.7849   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680    0.5433    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -0.1072   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -1.8846   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -1.6590   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698   -0.8390    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273   -0.0708    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554    2.1208   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    1.6321    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    0.0813   -1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605   -3.3290   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500    3.1889   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    2.9452    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039    0.1538    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392   -0.2691    2.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611    0.3059   -1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    0.3421   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943    2.3645   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    1.4771    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    0.0544   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144   -3.8158   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -3.4704   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -3.8597    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855    4.2090   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    3.7717    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726    0.1855    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -0.2311    3.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -1.2477    2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953    0.5160    2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804    0.4525   -2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4427    0.5171   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779   -1.8899    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 35  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54716017

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.53
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 0.14
19 -0.15
2 -0.57
20 -0.15
21 0.15
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 -0.29
33 0.15
34 0.15
35 0.45
4 0.12
5 0.03
6 0.12
7 -0.12
8 0.62
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0342E67100000002

> <PUBCHEM_MMFF94_ENERGY>
84.9716

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17983317944285398081
10319926 262 18270097082217724688
10411042 1 17978794837001166407
10498660 4 18410292471647129293
10967382 1 18339083799707247559
1100329 8 18193562388020840643
11640471 11 17749396918796167292
11725454 13 16769528648991421786
12173636 292 18267020561739888805
12236239 1 17749388191675497966
12553582 1 18337390573291561883
12716301 132 18270384019385338328
12788726 201 18334304200753939224
13140716 1 18122912190272724403
13538477 17 18259978280174080416
13583140 156 17844218840889450802
13878862 14 16753532683259724601
13965767 371 17753609036321142820
14420673 8 17832695782884828634
14787075 74 16957063800092510352
14790565 3 18338817670902724433
14817 1 16161094141053636666
15042514 8 18409736196236494035
16752209 62 18336533963464883965
16945 1 18411698807390897591
17357779 13 17987219205198748055
18186145 218 17845664642381157508
19049666 15 17845660239949988894
19868273 325 18337953497089661389
20028762 73 17913780689504329639
20510252 161 18343023272191171945
20600515 1 18198332060386713449
21524375 3 17983850086680426533
22149856 69 17834404415718340153
23184049 29 18194399133037627517
2334 1 17762901365669392311
23402539 116 18343012332856624319
23419403 2 16331536212118739007
23526113 38 17561084666371756618
23557571 272 18272656766261226636
23559900 14 18200601302911829574
23598291 2 17604712153774543116
23598294 1 18335978696844199017
2748010 2 18052530269013875383
350125 39 18051140189673550615
3524813 1 17917708028276867554
458136 41 17765450755034937505
6442390 28 18127426561620064065
7097593 13 17608631835323377450
7364860 26 17476074627336477253
77492 1 17749105612834156950
81228 2 18342174509634013315
84936 182 17480011995619145401
90525 40 18334298634529032044

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
6.28
3.26
1.22
3.81
0.04
-0.46
-0.56
0.17
-4.01
0.35
1.38
0.05
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
869.939

> <PUBCHEM_SHAPE_VOLUME>
212.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$