5838
  -OEChem-05032421483D

 33 34  0     0  0  0  0  0  0999 V2000
    0.4276    0.4921    2.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    0.6053   -2.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -1.9833    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -0.7331    1.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567   -0.6760   -1.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    0.6738    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445    0.1530   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998   -1.3473    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -1.8248   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809    2.2081    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724   -0.9699    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288    0.5004   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.9765   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611    0.1558    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    0.2178   -1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984    2.7373    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -1.1858    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035   -1.8364   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -1.7107    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445   -1.7773   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -2.8749   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178    2.6036    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2116    2.6422   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782   -1.0698    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729   -1.3281    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166    1.1127    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0477    0.6579   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245    2.0557   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    2.3963    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    2.4560   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826    3.8323    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072   -1.0923    2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818   -0.9932   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5838

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
12 0.14
13 -0.29
14 0.57
15 0.57
17 0.69
2 -0.57
28 0.15
3 -0.57
32 0.37
33 0.37
4 -0.49
5 -0.49
6 0.26
7 -0.28
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_CONFORMER_ID>
000016CE00000001

> <PUBCHEM_MMFF94_ENERGY>
29.5085

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.638

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 15769769126522950002
10863032 1 18341051907993087068
11471102 22 16200146552099466914
11578080 2 17315044750190628428
12423570 1 12998447191180568232
12592029 89 18196937897202767152
13134695 92 17489290967656235673
14817 1 12149315951939294680
16945 1 18267020548759540751
20233049 118 18043244639888337261
20511035 2 17703213139609189645
20600515 1 17988089880757976636
20645477 70 18264196088836756327
21069387 34 17916283040270679239
21452121 71 18337686255987971726
21501502 16 18200876309134983631
232386 152 18410298003638677823
23419403 2 18043221644643821892
23559900 14 18197775501951653582
2748010 2 18262786467421309741
528886 8 15864079732195427656
568465 68 17418089892965387399
7364860 26 18339360897701002233
74978 22 18410291437050140479
81228 2 17199136330070356041
81539 233 18048029958883587116

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
4.92
2.21
1.48
3.46
0.67
-0.02
-2.18
-0.07
-1.21
0.03
-0.73
0.15
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.336

> <PUBCHEM_SHAPE_VOLUME>
177.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$