70031944
  -OEChem-05052411343D

 77 80  0     1  0  0  0  0  0999 V2000
    4.4056   -1.6047   -3.6017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.0971    0.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512   -0.1203   -1.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155    3.1033    1.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099    0.8413    2.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314   -0.9024    1.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686   -2.4943   -0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -5.1136    0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229    0.6416   -0.7329 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    2.4650   -0.0904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183    1.3247    0.3704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9878    2.0522   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592   -0.1377   -1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8671    1.2203   -1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0478    0.6655   -2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336    3.6325    1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    1.1797   -0.1642 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5324    3.7100    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    1.3912    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311    0.5655   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    2.3272    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -0.3622    0.5269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4607    1.4622   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279    0.0805   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    3.2141    2.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988    2.5742    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323    4.9862    1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0033    0.2848    1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629   -1.8107    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547    1.8534   -1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -0.8510   -1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553    0.9097   -2.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213   -2.8077    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796   -0.4395   -2.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -2.1358    1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907   -4.1298    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435   -3.4579    2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018   -4.4550    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -3.1274   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -6.4380    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537    2.0565    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5820    2.3927    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864    2.9573   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025   -1.0370   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -0.4794   -2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6862    1.8373   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3228    0.3952   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6792    0.0333   -2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6900    1.4950   -2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    1.1878   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067    4.1067   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    4.4801    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    2.4427   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    1.0951    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157    0.2294    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    3.9186    2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    3.2002    3.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    2.2120    2.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783    2.7733    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.5967    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    1.5521    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    4.9394    2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044    5.7687    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696    5.2971    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698    2.8908   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544   -1.9160   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219    1.2468   -3.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394   -1.3702    2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8065    0.1765    3.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -3.7101    2.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -5.4588    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -3.4926   -1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -3.9520   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136   -2.3931   -2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198   -7.0897    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585   -6.5174    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -6.8004    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 28  1  0  0  0  0
  5 69  1  0  0  0  0
  6 28  2  0  0  0  0
  7 33  1  0  0  0  0
  7 39  1  0  0  0  0
  8 36  1  0  0  0  0
  8 40  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 22 24  1  0  0  0  0
 22 29  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  2  0  0  0  0
 23 30  1  0  0  0  0
 24 31  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 29 33  2  0  0  0  0
 29 35  1  0  0  0  0
 30 32  2  0  0  0  0
 30 65  1  0  0  0  0
 31 34  2  0  0  0  0
 31 66  1  0  0  0  0
 32 34  1  0  0  0  0
 32 67  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 68  1  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 37 70  1  0  0  0  0
 38 71  1  0  0  0  0
 39 72  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70031944

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
59
78
49
34
64
80
40
52
61
43
60
27
67
31
70
39
79
45
76
81
29
24
73
47
44
62
63
58
74
55
50
54
18
56
30
75
46
77
65
41
69
72
71
51
33
23
32
48
16
42
53
13
6
22
36
35
15
9
26
21
68
17
5
12
66
38
37
20
3
57
25
19
4
7
28
11
10
14
8
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.18
10 -0.48
11 0.36
13 0.3
17 0.34
18 0.3
19 0.06
2 -0.56
20 0.57
21 0.57
22 0.57
23 0.12
24 -0.14
28 0.66
29 -0.14
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 0.08
34 0.18
35 -0.15
36 0.08
37 -0.15
38 -0.15
39 0.28
4 -0.57
40 0.28
5 -0.65
6 -0.57
65 0.15
66 0.15
67 0.15
68 0.15
69 0.5
7 -0.36
70 0.15
71 0.15
8 -0.36
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 5 6 28 anion
4 16 25 26 27 hydrophobe
6 23 24 30 31 32 34 rings
6 29 33 35 36 37 38 rings
6 9 11 12 13 14 15 rings
7 2 10 17 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
042C9A4800000002

> <PUBCHEM_MMFF94_ENERGY>
148.1574

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.068

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17545854467142552968
10305334 12 18050539019475991752
10940486 97 16536810132419874166
1100329 8 18265593516575760154
11093857 51 17895209791363821750
11578080 2 17125954249665477378
11763715 3 17764589820413829434
12422481 6 17385987507888078440
12597179 24 18055633069458747824
13009979 54 17616533961083926338
131258 43 17833841469579513478
13636023 51 17168147772148228167
14705955 166 17256508142976631024
14955137 171 18264201410058721098
15200665 1 17830726922113964099
15664445 248 18058730191470337620
15775530 1 17763764460801365076
19319366 153 18408326561978526222
20775438 99 18130503153757161518
21120745 212 17475521573515492942
21716022 299 17756726143158907030
21796203 349 18194981642335932427
22223350 30 18190462843335927522
22393880 68 18410581716731011199
23559900 14 17313941901541431385
3380486 145 15462944218050606624
376196 1 17842545525509801296
44802255 64 16302943279517114358
57527452 28 17895759479339388670
613672 6 17756138995586762251
6669772 16 18411979204689350860
6679774 75 17749383798167035650
6695519 79 18265350550281061753
9658208 31 18193573378594237756

> <PUBCHEM_SHAPE_MULTIPOLES>
774
11.95
7.19
2.9
25.05
8.1
-1.37
-9.86
-3.03
-8.89
5.41
-2.81
0.47
1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1639.967

> <PUBCHEM_SHAPE_VOLUME>
431.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$