9049
  -OEChem-04252416353D

 31 32  0     0  0  0  0  0  0999 V2000
    5.3813   -0.0312   -0.2102 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    0.1343    0.1414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543   -1.0036   -0.0982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802    1.3498   -0.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    2.4980    0.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418    0.2829   -0.4187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071   -1.1358    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -2.1034   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -1.8131    1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    0.0951    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    1.3141    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    0.1737   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    0.1944    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -0.0444   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    0.1557    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938   -0.0833   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    0.0168   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220   -2.4388   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667   -1.6482   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -3.0073   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704   -2.0884    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -1.1440    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -2.7262    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    0.3049    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -0.1022   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    2.5389    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    3.3860    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    0.2352    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644   -0.1871   -2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904    1.1892   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2267   -0.5398   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  2  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9049

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.1
11 0.55
12 0.71
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.18
2 -0.52
24 0.15
25 0.15
26 0.4
27 0.4
28 0.15
29 0.15
3 -0.7
30 0.4
31 0.4
4 -0.66
5 -0.85
6 -0.85
7 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 donor
1 6 donor
3 7 8 9 hydrophobe
4 2 4 5 11 cation
4 3 4 6 12 cation
6 10 13 14 15 16 17 rings
6 2 3 4 7 11 12 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>
0000235900000001

> <PUBCHEM_MMFF94_ENERGY>
73.2204

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.557

> <PUBCHEM_SHAPE_FINGERPRINT>
11680986 33 18121497127260710609
12236239 1 17675924291916030252
124424 183 18131634487161512570
12500047 106 18343579659825033030
13024252 1 17821729455223388859
13538477 17 17749391502604770354
13581323 91 18335133176966230176
14115302 16 17822015340999487790
14911166 2 18409724076149547069
14943859 89 18260550025988558419
14993402 34 17822009800312393021
15207287 21 17775568632616010126
15219456 202 17774998037852682856
15342168 16 14491624346151216918
15375358 24 18060418032245310646
16945 1 18333735714914655913
18175812 5 17774999141585457212
18186145 218 16733261365418416286
187816 3 18335419062921878517
200 152 16153426155625391724
20201158 50 17489592259733213270
20279233 1 17846504742305641878
20344682 1 17847061073329552788
20510252 161 18271807861021017136
20645476 183 17603867823159800443
20645477 70 17274548616459160542
21501502 16 18055639404070779131
23175994 123 16845577521719969520
23402539 116 18343293764894114037
23419403 2 15552173735593748727
23557571 272 18202005447014605244
23559900 14 18410854382967141864
2748010 2 18122056774531668793
3286 77 16702296866926894120
4175511 318 18113897156554290183
474 4 17024321931887595812
69090 78 17917986191992223927
74978 22 17677055762379599126
77492 1 17603866702136139880
81228 2 18268445567395685224
8272917 22 16371560372299640539
9709674 26 18340495482506854566

> <PUBCHEM_SHAPE_MULTIPOLES>
326.82
7.62
1.71
1.18
4.4
0.06
0.14
0.55
-0.94
-1.42
0.11
0.51
-0.35
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
684.397

> <PUBCHEM_SHAPE_VOLUME>
184.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$