774975
  -OEChem-05032417213D

 28 31  0     0  0  0  0  0  0999 V2000
    0.5093   -2.6768   -0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897    2.0195    0.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    2.6458    0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -3.0818   -0.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -0.8541    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452    0.4953    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -1.3251   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -0.5421   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    0.8650    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859   -1.9563    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    1.4418    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    0.7392    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -1.7167    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -1.0794   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910   -0.3294    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    1.7122    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -0.2218   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9778    1.1628   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588    2.7020   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243   -2.4913    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -2.1515   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476   -0.0632    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    2.7898    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584   -0.6326   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    1.8163   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972    2.2297   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763    2.7141   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321    3.7339   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
774975

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.02
10 0.29
11 0.4
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.28
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.57
4 -0.41
6 0.09
7 0.09
8 0.05
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 4 5 7 10 rings
6 5 6 10 12 13 15 rings
6 5 6 7 8 9 11 rings
6 8 9 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000BD33F00000001

> <PUBCHEM_MMFF94_ENERGY>
76.4361

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.799

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18198318798604000552
10411042 1 17546165659188121586
10493431 412 18270411494634509329
10608611 8 18340767139019176992
10616163 171 18195533812232241030
10967382 1 18050851009367144954
1100329 8 17831859049618254443
11132069 177 18341047523021232690
12173636 292 18410289233146453028
12403259 226 18269271442472283227
12553582 1 17906175405542821102
12730499 353 17974003947829011717
13140716 1 18339362954963742808
13583140 156 16950277373597257441
138480 1 16825589186242479109
13897977 150 18194401095916952389
14790565 3 18339936956475431489
15196674 1 18411702122857730226
15442244 35 18410009923397852570
15536298 74 18271811271852193160
16752209 62 18338504318029214411
16945 1 18123469642050665699
17804303 29 18269562795931881312
18186145 218 18272098149586714188
193761 8 17762904264276386450
19591789 44 18411141315982460179
20510252 161 18271529779089108209
21267235 1 18338808913226569866
21501502 16 18339644567701205342
22182313 1 18268725934439411143
2334 1 18411701001770915776
23402539 116 18271799176660188302
23463225 33 18409731798310763042
23493267 7 17895478029093096120
23559900 14 18272371915840966134
238 59 17178236770443075485
25 1 18192989310096808965
2748010 2 18411706469243158581
335352 9 18122626055008421926
350125 39 18410299137552352129
352729 6 18268432343306989928
5104073 3 18411418415062379592
54173680 148 18122065565834273850
69090 78 18342174509338757039
7364860 26 17835803001900105118
81228 2 18049435134917406049
8809292 202 18191870239151076266
9709674 26 18342745160627599702

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
6.2
3.18
0.66
3.19
0.09
0.04
-1.55
0.27
-1.94
0.3
-0.13
-0.14
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.967

> <PUBCHEM_SHAPE_VOLUME>
191.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$