31703
  -OEChem-06282408383D

 68 72  0     1  0  0  0  0  0999 V2000
    2.0740    1.0066   -0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445    1.6508   -0.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -1.3652    1.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5895    3.8110    0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655    1.6386   -1.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -3.3821    0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431   -3.1472   -1.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276   -5.0617    0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    2.0022   -1.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -2.8543    1.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6351    2.5221   -0.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    4.5645    1.9711 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090    0.0585   -1.1691 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6363   -2.0367   -0.1703 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6414   -1.0601   -1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -2.6820    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623   -0.4430   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046   -1.7139   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    2.0178   -0.8265 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6963    3.3367   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803    3.2687    1.3003 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8397    2.8189    1.1435 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8949    1.5046    0.3510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8554    0.4001   -0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -3.1074   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709   -2.1281    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -0.0182   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -1.2832    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253    1.0525    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228   -4.1223    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787    0.8870   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078   -1.7429    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096    0.4269   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -0.8424    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171    1.2717   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0351   -1.2675    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9775    0.8442    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1362   -0.4226    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754    3.5973    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    0.5128   -2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -1.6100   -2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421   -0.6387   -1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -3.1375    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -3.4710   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    2.2096   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    3.5626    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    4.1454   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    2.5354    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991    2.6903    2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927    0.7187    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768   -1.8973    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3183    0.0691   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391    1.7280   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9048    0.9770    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    4.8678    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    5.2687    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -4.6756    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998   -3.6319    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329    3.6195    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    1.9442   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -3.9798    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1850   -2.2504    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -4.5844    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8431    1.4929    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1186   -0.7531    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810    3.8323    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0938    4.4757   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5591    3.3596    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 51  1  0  0  0  0
  4 22  1  0  0  0  0
  4 59  1  0  0  0  0
  5 24  1  0  0  0  0
  5 60  1  0  0  0  0
  6 26  1  0  0  0  0
  6 61  1  0  0  0  0
  7 25  2  0  0  0  0
  8 30  1  0  0  0  0
  8 63  1  0  0  0  0
  9 31  2  0  0  0  0
 10 32  2  0  0  0  0
 11 35  1  0  0  0  0
 11 39  1  0  0  0  0
 12 21  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 29  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  2  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 62  1  0  0  0  0
 37 38  1  0  0  0  0
 37 64  1  0  0  0  0
 38 65  1  0  0  0  0
 39 66  1  0  0  0  0
 39 67  1  0  0  0  0
 39 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31703

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.56
10 -0.57
11 -0.36
12 -0.99
13 0.42
14 0.34
16 0.14
17 -0.14
18 -0.14
19 0.56
2 -0.56
21 0.27
22 0.28
23 0.28
24 0.08
25 0.45
26 0.08
27 0.09
28 0.09
3 -0.68
30 0.34
31 0.4
32 0.4
33 0.09
34 0.09
35 0.08
36 -0.15
37 -0.15
38 -0.15
39 0.28
4 -0.68
5 -0.53
51 0.4
55 0.36
56 0.36
59 0.4
6 -0.53
60 0.45
61 0.45
62 0.15
63 0.4
64 0.15
65 0.15
7 -0.57
8 -0.68
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 11 acceptor
1 12 cation
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
1 8 donor
1 9 acceptor
6 13 14 15 16 17 18 rings
6 17 18 24 26 27 28 rings
6 2 19 20 21 22 23 rings
6 27 28 31 32 33 34 rings
6 33 34 35 36 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
81

> <PUBCHEM_CONFORMER_ID>
00007BD700000001

> <PUBCHEM_MMFF94_ENERGY>
124.645

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.712

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410855473657363095
10319926 262 18262795306200423392
10439779 11 18411976949557707664
1100329 8 17763745387036531444
11456790 92 17973171621383136569
11578080 2 18270965755842483259
12128747 34 18408325458350992933
12166972 35 18200310996675737043
12422481 6 18115023142239243368
12741549 16 17843391887575510538
12788726 201 17762631594906455182
12857493 111 17476643079323386086
12925494 130 18410569553537428025
131258 43 17486514611488440878
13140716 1 18261675857592733711
13383668 362 18333729143647212610
13540713 4 18114169792852491197
13757389 114 17183923891469300604
14068700 686 18051980517068472779
14790565 3 17902242435460652652
14955137 171 18124030135520716510
15351339 4 18340764836938306273
15927050 60 18268429208145122022
16112460 7 18198353853368005873
21033648 29 17983848163158415008
21792934 111 18187087235707480297
22149856 69 18189922897770344739
22182313 1 17894899724895368527
22311459 1 18192155008768408789
22889206 1 18334007277403176170
23559900 14 18339075986961646259
244849 19 17968680283492199259
249999 5 18411699894249693006
3178227 256 18412258463811570608
3411729 13 18409166640934159586
350125 39 18188217489941184087
4073 2 18187374254474302195
4093350 32 17632025173301142663
4144715 1 18261682497533195275
4340502 62 18410295843127560125
5104073 3 18262245430717911777
5109719 28 18196665204890851457
5265222 85 17975988871365112788
5385378 56 18411699911382122056
59755656 215 18409733971680461084
6086070 43 18198633137768203671
6697151 62 18049979130964112863
6703917 75 18120108418685334348
9896288 288 17615119319637915786

> <PUBCHEM_SHAPE_MULTIPOLES>
733.06
16.36
5.82
1.19
14.46
0.61
0.05
-6.73
3.04
-9.19
1.91
-0.67
-0.39
2.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1621.742

> <PUBCHEM_SHAPE_VOLUME>
385.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
