6437380
 OpenBabel05082101313D

 67 70  0  0  1  0  0  0  0  0999 V2000
   -0.7882    3.8294    1.1485 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -6.3584   -0.2358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6536    4.1379   -0.7624 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -0.7991    3.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880    1.0455    0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924    0.6210    1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   -0.3991    1.6376 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8236    0.1531    1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343   -0.6267    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176    2.0732   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763   -0.0984   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714   -0.0269    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -2.0703    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555   -1.1348    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -2.4101    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    1.5121    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128    0.3387   -2.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    1.5350    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    1.3407    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8830    2.5651    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -0.8391   -3.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956    2.1221    1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -3.0566    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644   -3.7215   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234   -1.0046   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -4.3829    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -4.7115    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2450    2.0252    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372   -0.4194   -4.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690    0.2611   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596    0.6849   -1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848    1.0363    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658    1.8839   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2910    2.2353    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7815    2.6591   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    0.0997    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    1.4643    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266   -1.2739    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186    2.5300   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    2.9121    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706   -0.6650   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -0.8173   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    0.6624   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8266    1.1888    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891    1.0857   -2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    0.7825   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    2.2068    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    1.8742    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519    3.4475    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.8925   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937   -1.6353   -3.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141   -1.2577   -2.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -2.9089    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571   -3.9732   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -1.1689    3.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891   -1.8774   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224   -5.1648    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.7210    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0122    2.7942    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    1.1595   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602   -0.0251   -4.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -1.2774   -5.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907    0.3528   -4.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983    0.0914   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434    0.7091    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9421    2.2018   -2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4578    2.8255    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3 35  1  0  0  0  0
  4  7  1  0  0  0  0
  4 55  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 38  1  6  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 17  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  2  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 21  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 22  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  2  0  0  0  0
 19 48  1  0  0  0  0
 20 28  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 29  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 26  2  0  0  0  0
 23 53  1  0  0  0  0
 24 27  2  0  0  0  0
 24 54  1  0  0  0  0
 25 30  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 26 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 64  1  0  0  0  0
 32 34  2  0  0  0  0
 32 65  1  0  0  0  0
 33 35  2  0  0  0  0
 33 66  1  0  0  0  0
 34 35  1  0  0  0  0
 34 67  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437380

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 0.27
11 0.27
12 0.03
14 -0.06
15 0.03
18 -0.15
19 -0.15
2 -0.18
22 0.18
23 -0.15
24 -0.15
25 -0.18
26 -0.15
27 0.18
3 -0.18
30 0.03
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.18
4 -0.68
47 0.15
48 0.15
5 -0.81
53 0.15
54 0.15
55 0.4
56 0.15
57 0.15
6 0.27
64 0.15
65 0.15
66 0.15
67 0.15
7 0.42
8 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 28 hydrophobe
1 29 hydrophobe
1 4 acceptor
1 4 donor
1 5 cation
5 9 12 13 14 15 rings
6 13 15 23 24 26 27 rings
6 30 31 32 33 34 35 rings
6 8 9 12 18 19 22 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
35

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00623A040000003B

>  <PUBCHEM_MMFF94_ENERGY>
122.8284

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.827

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17473823304354891763
105312 117 18335139808480267839
10675989 125 18267866073306886608
10721379 63 17981607061564392415
10985338 8 17753864174236784129
11062273 29 18050001099780465215
11297750 10 17623566862224174570
12202916 173 17917702488576151060
12422481 6 16950556624102195101
12788726 201 18272928302219891672
13140716 1 16252209231599112107
13690498 29 17906450279033913882
13782708 43 12175033525531384637
13911987 19 18337659863593909249
14114211 68 18119832217795658909
14114211 80 18411695470507257161
14790565 3 18410566284750454217
15297060 5 18342175561722056217
15324884 4 17199373030545600698
15439362 3 18337667495154532955
15475509 35 13253921604708366565
15775530 1 17623565763082110697
20505436 4 18040145219762192418
21033650 10 17898870186317302038
23559900 14 18200871911368593632
4394409 98 18336838472584234734
513532 50 17202460244368999765
57527295 17 16415204446597125034
6376802 90 18340775952598251174

>  <PUBCHEM_SHAPE_MULTIPOLES>
715.04
14.89
6.43
2.53
9.93
10.12
3.37
-21.5
6.3
-5.88
-0.74
3.99
0.04
1.89

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1507.984

>  <PUBCHEM_SHAPE_VOLUME>
406.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
