64962672
  -OEChem-04192416433D

 39 40  0     1  0  0  0  0  0999 V2000
    1.3877    0.3306    2.6434 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.2559   -1.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568    1.7006    1.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -0.2078   -0.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116   -0.4886    1.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    1.0406    0.1623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1129   -1.4557   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    1.7664   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -1.3651   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198    0.7919    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323   -2.8647    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502   -1.2737   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -0.1803   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882    2.4019   -1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277    2.8255   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    0.0573    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831   -0.3954   -1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947    0.0800    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -0.3727   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -0.1350   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    1.7105    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    1.0681   -1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250   -0.6708    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581   -3.6457   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -3.0535    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545   -2.9851    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463   -0.2515   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757   -1.9366   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874   -1.4945   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524    2.9921   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    3.0743   -2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515    1.6564   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    3.5208   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    2.3820   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863    3.4242   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544   -0.5791   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    0.2641    2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141   -0.5391   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   -0.1170   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64962672

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.57
13 0.12
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
23 0.37
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.48
5 -0.73
6 0.36
7 0.36
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 donor
3 7 11 12 hydrophobe
3 8 14 15 hydrophobe
6 13 16 17 18 19 20 rings
6 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03DF407000000001

> <PUBCHEM_MMFF94_ENERGY>
97.6731

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17983319039670713984
10989021 7 18189622811471634620
11578080 2 16881282022954372804
12403814 3 18261968370176543576
12633257 1 16558200439358358090
12716301 132 18266999709720717192
14181834 199 17762879362282747565
14614273 12 18339920416160086151
14787075 74 16375273629061708468
14817 1 17112339950561330969
15852999 172 18051670184168719687
16752209 62 18188750795866596383
16945 1 18260271845156694711
17357779 13 18057585733110048879
18981168 100 17417225711549340322
19049666 15 17632305531913513986
19868273 325 18187362129807921628
200 152 16660635289388000434
20361792 2 18115302418203378046
20525323 117 17894632509141475540
20600515 1 17975944847100469811
21452121 199 17764309839706150059
21524375 3 17464803580779856053
21756936 100 16952286203696496140
22112679 90 18190764078750246405
23419403 2 17262943447010640741
23557571 272 18412256242949442472
238 59 17402603053024736397
25 1 17487061046321443160
2748010 2 17989484117457890818
3286 77 17203041988793489662
34934 24 17676774179881552372
5845 1 9283570852637238179
77492 1 17458061552088333542
81228 2 18410852179010621931
90316 7 18186805755412630524

> <PUBCHEM_SHAPE_MULTIPOLES>
391.76
5.65
2.64
1.92
4.57
0.7
0.86
-1.21
0
-3.06
-0.94
0.48
0.32
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
815.222

> <PUBCHEM_SHAPE_VOLUME>
223.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$