64240733
  -OEChem-04192408343D

 34 35  0     1  0  0  0  0  0999 V2000
   -5.6880    0.3271   -0.0819 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0449    1.1702   -1.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819   -0.5585    0.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    0.4708   -0.2390 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -0.5115   -0.3989 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2324   -1.2966    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -1.6822    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    0.1871   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262   -0.3310    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -0.1737    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    0.8805    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701   -1.3388   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    0.8542    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.0841    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809    1.9771    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498   -1.1352   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855    0.0763   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765   -1.1793   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -0.6626    1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805   -2.1708    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -2.5815    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -1.8295    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    1.0421   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976   -0.7847    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968   -0.8310   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -2.2865   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    1.4750   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    1.5128    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898    0.3546    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601    2.0295    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334    2.6376    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139    2.5886    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    1.5927    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -1.9289   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64240733

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
18
7
15
2
12
17
19
20
26
22
5
3
25
16
13
14
24
8
1
23
6
21
9
10
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.27
11 -0.14
12 -0.15
14 -0.15
15 0.14
16 -0.15
17 0.18
2 -0.57
23 0.36
26 0.15
3 -0.48
30 0.15
34 0.15
4 -0.9
5 0.33
7 0.3
8 0.57
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
03D43C5D00000004

> <PUBCHEM_MMFF94_ENERGY>
48.363

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15339116827751447711
10968037 39 18272369789309713829
11401426 45 18333448754974590422
12236239 1 18408321073152447175
13533116 47 18334851676668589938
14115302 16 18336552698196612311
14787075 74 18341611568355182632
15048467 5 18260827081897563261
15536298 74 18339645534264448046
16945 1 18200019643358309899
18522853 276 18410294704919002453
200 152 18408038515991593111
20300324 65 18131070445758760530
20344682 1 16559033778872092253
20510252 161 17916872296714172049
21267235 1 18412272739538862399
23402539 116 18130500915910271230
23557571 272 17417819413120707385
23559900 14 18131070424911723374
26918003 58 17603872212800694553
34797466 226 17417819478172996788
34934 24 18412540994621988831
351380 180 18272368702836235128
3545911 37 18410857654935779270
4340502 62 17313111830555669819
465052 167 10087340280245627285
474 4 18113907099720331476
77492 1 18335422335639615219

> <PUBCHEM_SHAPE_MULTIPOLES>
335.89
10.68
1.59
0.91
4.99
0.1
-0.02
1.95
-0.33
-0.26
0.31
0.16
0.06
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.998

> <PUBCHEM_SHAPE_VOLUME>
195.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$