9397906
  -OEChem-06192423193D

 30 31  0     0  0  0  0  0  0999 V2000
   -6.1955   -0.1198   -1.0768 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    1.9357   -0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014   -1.4616    0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -0.2554   -0.0575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710    0.7004    0.2250 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -1.5916   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659   -1.4246    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -0.0180   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    0.7157   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -0.0129    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    1.2970    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -1.0835    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978    0.4628    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057    1.5345    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173   -0.8462    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106   -0.2387    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2748    0.4061    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -1.9236   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -2.3013    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089   -2.1834   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854   -1.4879    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0041   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7764    0.4393    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    2.1730    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -2.1184    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671    2.5595    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -1.7264    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    1.6828    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286    1.4976    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7873    0.0699    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 28  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  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9397906

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.29
10 0.12
11 -0.15
12 -0.15
13 0.12
14 -0.15
15 -0.15
16 0.57
17 0.35
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
28 0.37
3 -0.57
4 -0.48
5 -0.55
6 0.3
8 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 5 donor
5 4 6 7 8 9 rings
6 10 11 12 13 14 15 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>
4

> <PUBCHEM_CONFORMER_ID>
008F669200000001

> <PUBCHEM_MMFF94_ENERGY>
49.3967

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17775290465027562505
11401426 45 18408040719388839787
11471102 20 18410292523123069324
12032990 46 18409735053521427130
12107183 9 17549269133535203923
12236239 1 17775003479565619189
12670543 26 18261104137489985573
12916748 109 9799694813566040815
13533116 47 18272651204220640626
13690532 89 18410013221362783320
13760787 5 18411984667550270973
13862211 1 18412822460813780879
14573314 32 17749103353639116181
15048467 5 12324246057163814095
15196674 1 18410294752453845067
17834072 33 18202560700819194365
17834072 8 18333168362646266519
17834076 25 14562531769416505587
18186145 218 17676482860828814322
200 152 18131348605595627617
20645477 70 18341050726861529502
21029758 11 18413388743872885697
21267235 1 18411429383818288266
221490 88 18190750936535377555
22485316 2 18410293627119529539
23402539 116 18060415794720479781
23402655 69 18411981364693942733
23557571 272 17240481356198914669
23559900 14 18408886273884951168
26918003 58 18334295370301256611
2871803 45 18260828163817891042
29717793 49 18131351886602579909
3004659 81 18261110760044809970
34797466 226 15913049871304785697
4214541 1 18338518543203764697
42788 4 18410293605866148161
4463277 17 18410857642399082481
465052 167 18272656752748610062
5104073 3 18411422838298478267
522135 26 18408887330578670650
5283173 99 18115298969872602141
5374978 207 18410852157857558720
537710 114 18413113874540012816
542803 24 13190341262283987191
69090 78 18412826889046369362
7495541 125 17274815891598692011
9709674 26 18338808831585501802

> <PUBCHEM_SHAPE_MULTIPOLES>
330.02
12.61
1.6
0.71
9.53
0.14
0.08
-1.8
1.92
-1.22
-0.04
0.5
-0.03
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.086

> <PUBCHEM_SHAPE_VOLUME>
189.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
