3045414
  -OEChem-04262418323D

 34 34  0     1  0  0  0  0  0999 V2000
   -1.1596    2.6053    0.7057 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -1.2798    1.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282   -0.2594   -1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -0.0409    0.5864 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    0.0134   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3359   -0.0501    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -0.1026    1.0945 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0708    0.0102    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349   -1.2192   -1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051    1.2924   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -0.1124    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290    1.0672    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812   -1.3410    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107    1.0179   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628   -1.3902   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6776   -0.2108   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    0.7612    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    0.8378   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -0.9365   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797    0.7308    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190   -0.8906    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8707    0.0384   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2017    0.8796    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -1.1631   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560   -2.1423   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169   -1.3296   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    2.1784   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805    1.4569   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445    1.2581   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -2.2740    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -1.2876    2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    1.9318   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3920   -2.3533   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1611   -1.1878   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  0  0  0  0
  3 16  1  0  0  0  0
  3 34  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 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3045414

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
15
3
6
11
14
5
16
10
12
4
13
2
8
9
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
11 -0.14
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 0.36
2 -0.68
3 -0.53
30 0.15
31 0.4
32 0.15
33 0.15
34 0.45
4 -0.9
5 0.27
6 0.27
7 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
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>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002E782600000001

> <PUBCHEM_MMFF94_ENERGY>
36.0528

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18342452677517599977
11543360 7 18342742961340190692
12119455 92 15140957357161548698
14252887 29 13830137200183399758
14911166 2 18411408536690235047
15295992 7 13984670290823339148
15775835 57 17240480312342603910
17134986 127 17402617342312578653
17959699 21 18040149626130105925
1813 80 14117529774097104168
18186145 218 17749114400163145300
187816 3 18335417980558432555
192875 21 18259987080789384684
19862831 5 18259703410524716182
200 152 18411135848720811276
20279233 1 17846781819230624958
20300324 65 18413390929810681704
20361792 2 14189569702686337778
20374829 77 17917422146990882111
20645464 45 12612754597104351833
20645476 183 17968087642957425867
20645477 70 17131558241494661750
20671657 53 17131837564286412536
20871999 31 18342450422907858517
22094290 60 18202565059926286561
22485316 2 16487255465071842206
228727 97 18334010571257248873
22926399 37 17821728342821571581
23402539 116 18341608192088764860
23402655 69 18187086152621315516
23557571 272 18131064914162955240
23559900 14 18340202003233526160
23598291 2 17973439906272941066
2748010 2 17904462345574213651
2838139 119 16443885195213746735
3082319 5 18341618092267813918
4028521 119 18186800266317637413
465052 167 12966841412250780085
474 4 17385444314994955450
5262128 65 18340507619968206700
58051976 378 18343585144529762670
9709674 26 18201167563657717286
9971528 1 17967813834987338500

> <PUBCHEM_SHAPE_MULTIPOLES>
314.42
9.1
1.77
1.26
4.54
0.92
0.15
-1.06
-3.63
-0.86
0.05
0.42
-0.2
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.573

> <PUBCHEM_SHAPE_VOLUME>
188

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$