23844155
  -OEChem-05052414473D

 31 31  0     1  0  0  0  0  0999 V2000
    3.4083   -0.7842   -0.5109 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -2.3712    0.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    1.8027   -0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0449    1.4684    0.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735    0.2706    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727    1.2124   -0.1935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5351   -0.0236    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -1.3312    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    0.6320   -1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759    1.0293    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    0.7745    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -1.5860   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -0.5332   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -3.6745    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    3.1139    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544   -0.6556    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821    0.7201    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523    2.1760   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268   -0.3439   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    0.5044   -2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    1.2983   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    2.0252    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926    2.1353   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282    1.9068    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -2.5739   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077   -4.3775    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811   -3.9657    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116   -3.7657   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    3.8071    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    3.2122    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    3.4094   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23844155

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
32
27
21
30
29
12
8
26
20
7
11
10
24
13
3
17
33
19
31
6
23
9
28
34
4
22
2
25
16
5
18
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.19
10 -0.15
11 0.08
12 -0.15
13 0.19
14 0.28
15 0.28
2 -0.36
22 0.15
23 0.36
24 0.36
25 0.15
3 -0.36
4 -0.99
5 0.14
6 0.27
7 -0.14
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
016BD53B00000001

> <PUBCHEM_MMFF94_ENERGY>
44.787

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18336264527155098327
10967382 1 18194688068277637778
11206711 2 17835807765176955748
11471102 20 18193275187673382757
12138202 97 18191011498894129260
12423570 1 11633477365754243264
12730499 353 18189333481891211541
13380535 21 18195262224022338848
13380535 76 18341322405244346792
13380536 305 18411139091183827320
14614273 12 17906452482351623448
14911166 2 18340217284563277830
15279308 100 18409738382479998580
15490181 7 18261954140912981859
16945 1 18338232652741827650
18186145 218 18412257307605394957
193761 8 18195532708246271866
20510252 161 17478054220987690272
21041028 32 17400643719008591025
21501502 16 18266176326019912842
21524375 3 18259981600015021345
21639500 275 18336816494914080157
2334 1 18266742565638708186
23388829 49 17617645567065476730
23402539 116 18128248979185295918
23558518 356 17973160926940968744
23559900 14 18342187657430915422
23598291 2 17626655004440595637
238 59 17828446268825873397
25 1 18191025603856873085
2748010 2 18268721686922184650
3060560 45 18338510820762571239
3250762 1 18196097857244041198
589210 1 18194401315028713322
7832392 63 17692813683967456025
81228 2 17827642779007648763
8272917 22 18053672369938441057

> <PUBCHEM_SHAPE_MULTIPOLES>
284.7
4.78
3.46
0.88
1.74
1.95
-0.23
-3.26
-0.75
-0.71
0.2
0.55
-0.13
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.064

> <PUBCHEM_SHAPE_VOLUME>
168.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$