5403
  -OEChem-04192417153D

 35 35  0     1  0  0  0  0  0999 V2000
   -0.4641    0.4115   -2.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920   -2.6942    0.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548    1.8786    0.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    0.5497   -0.4352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730   -0.0718    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106    0.1342    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    0.7843   -0.8374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1398    0.3874   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485   -1.5942    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934    0.3555    1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    0.3614   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759    1.3297    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -0.9847   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -1.3747    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    0.9397    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -0.4124    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044    1.5655   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124    0.4109    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045   -0.9480   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    1.8766   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839    0.1035   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549   -0.0624    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2486    1.4762   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -2.0147    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599   -1.9129   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480   -2.0786    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797    1.4419    1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4793    0.0782    2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458   -0.1272    2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    2.3845   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -1.7449   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675    0.6513   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801   -0.7164    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076   -2.7821    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    1.4329    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 32  1  0  0  0  0
  2 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3 15  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5403

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
11
4
3
9
5
14
7
6
12
13
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
11 -0.14
12 -0.15
13 -0.15
14 0.08
15 0.08
16 -0.15
17 0.36
2 -0.53
3 -0.53
30 0.15
31 0.15
32 0.4
33 0.15
34 0.45
35 0.45
4 -0.9
5 0.27
6 0.27
7 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
4 5 8 9 10 hydrophobe
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000151B00000001

> <PUBCHEM_MMFF94_ENERGY>
34.8617

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.599

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 14117527493511544723
11132069 177 18113616811238516867
11543360 7 7997675481477730273
12107183 9 17695918730626204251
12251169 10 18342737416321211687
12363563 72 16443068326392981465
12390115 104 17909556400094648128
12507560 40 18336542725061459701
12633257 1 18200602375926114307
12670546 56 18202565047168128345
12707595 3 15936419965436282461
12892183 10 18342462555894921241
13296908 3 17967250871305061431
13533116 47 18272369742244785507
13583140 156 18201432644875874241
13675066 3 18040442088054743273
14115302 16 13479134600868139232
14252887 29 18113340803591604936
14289901 80 18410576201571146289
14386348 63 17603589612352784603
15375358 24 17821725052929181937
15501101 241 18333171669612822412
1813 80 16805046207331397853
18915474 69 12468646057474587001
19107657 162 17603876610773391643
19141452 34 18187365433265506415
200 152 18130499817179176671
20279233 1 18041000652661841579
20432913 95 18334017189896686995
20645477 70 18337103475996874191
21065198 48 18131073723172163961
21065199 12 18409732854893888529
21673915 165 18265612259212172395
22485316 2 18408321094896146635
22854114 59 18411418448757608785
23048698 100 18060139829748856137
23402539 116 17095794512102200625
23557571 272 17240475858625152892
23559900 14 18409446968558392824
26918003 58 18409444782694417473
276578 36 15626226801411778078
31174 14 18337383856014971366
33824 294 18335136492597002610
458136 41 18409730699200003540
474 4 18057878246216611376
5104073 3 18410296895943148507
581208 293 18187367657309278118
5902787 121 15936701461745495601
81228 2 16951407611695337165
9709674 26 18260554458685309219
9882013 296 17918275372245602389

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
9.38
1.76
1.2
6.14
0.89
-0.15
-0.08
2.79
-1.94
0.17
0.68
-0.29
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.025

> <PUBCHEM_SHAPE_VOLUME>
179.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$