19752
  -OEChem-04262422413D

 22 23  0     1  0  0  0  0  0999 V2000
    4.7223   -0.6087   -0.3038 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790   -0.5217    0.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    0.6231   -0.8336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957   -1.2802    0.3140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    0.6510    0.4363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7769    1.2312   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464    0.3359    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -0.9242   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101    1.3040    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -0.3585    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891   -1.2161   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632    1.0121    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527   -0.2479   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421    1.3162    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    2.3225   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    0.9798   -1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -1.6924   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181    2.2895    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781   -2.2016   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7763    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9046   -1.2650   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269   -2.0090    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19752

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.65
11 -0.15
12 -0.15
13 0.18
17 0.15
18 0.15
19 0.15
2 -0.43
20 0.15
21 0.4
22 0.4
3 -0.7
4 -0.85
5 0.42
6 0.25
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 donor
3 3 4 10 cation
5 2 3 5 6 10 rings
6 7 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00004D2800000003

> <PUBCHEM_MMFF94_ENERGY>
28.7473

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408878534006133253
11062470 55 12251901503602408790
11543360 7 17168439232902322150
12032990 46 18271812294001772550
12897270 3 18409163290390222293
12932764 1 17822287951116382825
13296908 3 18411134740571795521
13690532 89 18342459214758543814
14252887 29 17346607348426012070
14325111 11 18411697703336467112
15219456 202 18410568513463615713
15775835 57 12612759024878108290
16945 1 18060135431944976928
17844478 74 18408888451354229249
18175812 5 18408601474229026605
18186145 218 18335136470916255785
19026448 5 16805601435134034968
19422 9 16343698884827142301
1986462 14 18259984851162852589
200 152 17846490427010728725
20201158 50 18411699859315052170
20279233 1 18409446973006405903
20645476 183 15068623824655232203
20645477 56 18041276548555643533
20645477 70 18059848433413555359
20871999 31 17749101189228780607
21061003 4 18130788975277769777
23402539 116 17458339728044883950
23402655 69 18269545053543677957
23557571 272 18113337483829928669
23559900 14 18192143799088616146
25610 137 18272091625273123817
2748010 2 18127129908239225194
2871803 45 18335128847866568847
474 4 16054319588013050560
57812782 119 18408598162914638696
77492 1 16343701058027911353
8809292 202 18335144240522962258

> <PUBCHEM_SHAPE_MULTIPOLES>
253.57
7.3
1.36
0.81
1.07
0.05
-0.06
-2.07
-0.59
-0.01
0.01
-0.23
0.1
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.534

> <PUBCHEM_SHAPE_VOLUME>
145.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$