5368408
  -OEChem-04252413233D

 36 38  0     0  0  0  0  0  0999 V2000
   -0.0176   -1.9538    1.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177    1.9658   -0.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -2.0327   -0.5087 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -0.7748   -0.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -2.1557   -0.4097 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -2.7051   -0.0770 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -0.4008   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347   -1.6996    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149    0.8091    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -2.2437   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685   -0.9757   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366   -1.9091    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    2.0207   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436    0.9896    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0999   -0.3866    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711   -0.4124   -1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    3.3376   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782    2.2157    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031    3.3971    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481    0.7885    1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191    0.7628   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576    1.3633   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -2.8472    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -2.8538   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -1.9570   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699   -0.1354   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    0.2041    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -2.4006    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -0.8251    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -0.8707   -2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    4.2347   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977    2.3568    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173    4.3579    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329    1.2566    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150    1.2109   -2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    2.2788   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 21  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5368408

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
3
2
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.44
11 -0.14
12 0.63
13 0.54
14 -0.15
15 -0.15
16 -0.15
17 -0.14
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
25 0.37
26 0.4
27 0.15
28 0.36
29 0.15
3 -0.73
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.51
5 -0.3
6 -0.5
7 0.11
8 0.44
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 6 acceptor
5 4 5 6 7 8 rings
6 11 15 16 20 21 22 rings
6 9 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
18

> <PUBCHEM_CONFORMER_ID>
0051EA5800000001

> <PUBCHEM_MMFF94_ENERGY>
69.4268

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17907858405689146577
10764073 3 17696988697321703032
10906281 52 18337401504394429720
10967382 1 18411423903608726264
11370993 70 17979060906045996825
116883 192 18055923082682516438
12422481 6 18192966354045251688
12553582 1 18268154171165456562
12596599 1 17918001559527400111
12788726 201 17975417919581878130
13009979 54 17703794678376721195
13140716 1 18410009966120815474
13464514 151 18337113487739298574
14466204 15 18123742313062403320
14713325 29 16595093577360488436
15042514 8 17472981697434605946
15238133 3 17607509251088848299
18219364 16 18261109720805025785
21279426 13 18339371867960145292
21634736 98 18341056220282631612
22749437 52 18195797690532923425
23402539 116 18200025115147106262
23559900 14 18271529818657008224
238 59 17903311010454488925
25 1 18335702805414481152
350125 39 18265902547846506507
3524813 1 17969213461074721957
3797600 57 13406797709422804511
6287921 2 17826244166015830005
7226269 152 18260542282769334858
7832392 63 18341889697288709879
9981440 41 17763731487941736896

> <PUBCHEM_SHAPE_MULTIPOLES>
421.09
7.4
3.88
1.09
4.16
1.24
-0.06
0.89
1.8
-3.08
-0.22
0.91
-0.13
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
917.875

> <PUBCHEM_SHAPE_VOLUME>
226.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$