68428720
  -OEChem-04242413183D

 30 31  0     1  0  0  0  0  0999 V2000
   -4.1399   -2.1889   -0.1540 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    2.0870   -0.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871    0.3688    1.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084    2.1353   -0.0599 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819   -0.7205    2.0821 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921    0.0990   -0.9649 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5158   -0.8763   -0.2557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8402   -0.0029   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -1.0982   -1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    1.5552   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569    1.2238   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -0.3445    1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -1.0717   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -2.0816   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    1.4371    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171   -0.8827   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227    0.3610    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274   -0.0030   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -1.8569   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318   -0.1526   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -1.4829   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796    3.0915    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -2.0261   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699   -3.0414   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -1.7030    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162   -2.2651   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    2.3964    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370    0.4981    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -1.3132    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627   -0.4221    3.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68428720

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
5
35
30
26
28
15
33
3
44
48
4
20
25
38
18
41
14
39
47
19
45
27
21
8
36
16
31
22
7
6
2
42
23
10
29
17
24
43
49
12
11
40
32
13
46
37
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 0.57
11 0.12
12 0.57
13 -0.15
15 -0.15
16 0.18
17 -0.15
2 -0.57
22 0.37
23 0.15
27 0.15
28 0.15
29 0.37
3 -0.57
30 0.37
4 -0.55
5 -0.8
6 0.2
7 0.06
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
9

> <PUBCHEM_CONFORMER_ID>
041423B000000001

> <PUBCHEM_MMFF94_ENERGY>
45.1336

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 18125158226002882341
12507560 40 17846491526258644987
12633257 1 15769773593722006815
12932764 1 17603585210206439613
13140716 1 18271252642403957985
13296908 3 18411698790153019215
14178342 30 18338223869824065843
14252887 29 18339641264771433515
15219456 202 17774712087403998650
15375462 189 17895482418565360267
15653759 3 18059290955174816962
16752209 62 18044085757756707973
16945 1 18189893124012881221
17804303 29 17987242135723393966
18186145 218 17676485081849191455
19422 9 18337121106631603631
20361792 2 17603867771419427605
20559304 39 18270401736267904149
20645477 70 18189891105890234463
20871998 22 18411697711994876119
21501502 16 18341063990042085045
21501925 9 18340198704503139111
21524375 3 17683810191179924972
21731516 1 17968370148156133723
22112679 90 17751918025928116560
23402539 116 17823424795196241438
23419403 2 12080093165577033568
23559900 14 18342454811773377006
2748010 2 18343579612311062349
31174 14 16916777552438436883
3286 77 16917058945868771295
449060 23 18334858281695015006
568465 68 17131267944196396670
7364860 26 18270684284928689396
74978 22 18335420141074818597

> <PUBCHEM_SHAPE_MULTIPOLES>
330.02
6.14
2.26
1.23
1.84
0.12
-0.55
-3.9
-0.11
0.18
0.38
-0.84
-0.08
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
699.469

> <PUBCHEM_SHAPE_VOLUME>
186.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$