71022017
  -OEChem-04192422203D

 67 69  0     1  0  0  0  0  0999 V2000
    0.1379    3.1046   -4.0443 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -0.9794    0.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    0.8141    3.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -2.5420    1.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336   -0.0401   -0.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964   -3.2396    0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7150    1.7066    0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -4.3848   -1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -0.8364   -0.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5990    0.1767    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498   -0.8484   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1517   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256    0.3565    0.4384 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3925   -1.9768   -0.0386 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0245   -0.1053    2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.7002   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486    1.6121    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1352    0.0453    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -1.8082    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -3.3186    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    1.3027    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006    0.5937   -2.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    1.5980   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    1.5046   -3.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    1.9946   -2.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    1.0571    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    2.4262    1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -3.7269   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137    1.9349    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    3.3039    2.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884    3.0583    1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377   -3.5439   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653    0.1933   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770    2.6534    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705   -2.9381    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463   -0.7542   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470   -1.8513    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    0.4143    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -1.9640   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855   -1.1161    2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359   -0.0026    2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619    1.8085   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732    2.3440    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836    1.8346    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5668    0.2199   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895    0.7680    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4383   -0.9568    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655   -4.1241    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -3.3006    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.2097   -2.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280    2.0234   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872    1.8069   -4.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    0.5834    4.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    2.6320    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    4.1788    2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    3.7830    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351   -3.1252   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635   -4.6309   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -0.5416   -2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    1.1939   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440    0.0404   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6563    2.3161    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067    3.6452    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7273    2.6776    2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813   -3.3443    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7478   -1.8551    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8355   -3.1438   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 53  1  0  0  0  0
  4 19  2  0  0  0  0
  5 26  1  0  0  0  0
  5 33  1  0  0  0  0
  6 28  1  0  0  0  0
  6 32  1  0  0  0  0
  7 29  1  0  0  0  0
  7 34  1  0  0  0  0
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  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
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 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
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 11 37  1  0  0  0  0
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 13 21  1  0  0  0  0
 13 38  1  0  0  0  0
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 14 20  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 23  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 28  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 25  2  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 54  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 35  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71022017

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
60
56
22
53
61
27
37
39
7
48
18
58
40
19
15
49
35
57
12
29
16
44
41
23
33
10
31
50
52
8
26
54
62
30
32
21
59
36
51
46
63
47
45
55
28
6
20
38
24
9
43
17
25
34
42
3
13
14
1
4
2
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
11 0.3
12 0.12
13 0.57
14 0.34
15 0.28
16 -0.14
19 0.57
2 -0.56
20 0.06
21 -0.14
22 -0.15
23 -0.15
24 -0.15
25 0.18
26 0.08
27 -0.15
28 0.66
29 0.08
3 -0.68
30 -0.15
31 -0.15
32 0.28
33 0.28
34 0.28
4 -0.57
5 -0.36
50 0.15
51 0.15
52 0.15
53 0.4
54 0.15
55 0.15
56 0.15
6 -0.43
7 -0.36
8 -0.57
9 -0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 8 acceptor
3 10 17 18 hydrophobe
6 12 16 22 23 24 25 rings
6 21 26 27 29 30 31 rings
7 2 9 12 13 14 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
043BB5C100000005

> <PUBCHEM_MMFF94_ENERGY>
131.8691

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.858

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 15450883688053724302
10165383 225 18337959970591729210
11513181 2 17988639636535962231
11582403 64 17273965849036173788
12160290 23 17980799139513745931
12422481 6 17607240961398641716
12633257 1 18335972109208600216
12788726 201 18050026659177828511
12977781 61 17345493538578198270
13583140 156 17275386521702815702
13965767 371 17974009449042995816
14068700 675 18120650499144263566
14840074 17 17894922793497128148
15219462 58 18059561474380896014
15297060 5 18128277626010583186
15420108 30 18191871128029561962
17349148 13 18113901593229145978
17980427 26 17554882179608887820
18681886 176 18119280344183663924
1979834 28 18046080267559930761
20642791 105 18335982051920473583
20739085 24 17756444672080952551
20764821 26 18125443257396948851
2132832 1 18189617331103570132
21756936 100 17702358751267613040
22149856 69 17980795691641899977
23419403 2 17185544498467448102
23557571 272 18130237063406032246
23559900 14 16411546203976887325
244849 19 17489322862589765246
25147074 1 17969234489297861092
392239 28 18343302608194860115
4066623 53 17908405194424679215
469060 322 17749378274295551970
5080951 261 18122591000134704798
5951187 136 16049010759032646848
6287921 2 17691427217205836379

> <PUBCHEM_SHAPE_MULTIPOLES>
676.09
9.61
5.05
3.04
1.63
4.31
2.05
-1.08
-5.69
-6.54
0.88
2.24
-3.62
-2.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1418.427

> <PUBCHEM_SHAPE_VOLUME>
382.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$