30699
  -OEChem-09042101243D

 45 47  0     1  0  0  0  0  0999 V2000
   -0.4078    1.6016   -1.9718 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2600   -0.4368   -0.7075 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    0.7654    2.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    0.2719   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174    0.1295    2.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411   -1.8181    1.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    1.8346    1.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1112   -1.5447   -0.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    1.1177    0.6382 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.8679   -0.6308 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -2.9733   -0.3408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999    2.2247   -0.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2511    2.3316    0.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8140    1.2872    1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    0.2909    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072    0.2514   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    1.0388   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -0.5781   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -0.6056    1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    1.6564   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866    1.1598   -1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9115   -0.3410   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744   -1.4267   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9960    0.6790   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568   -1.6230   -1.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -2.0029    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -2.3976   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -2.7605    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    3.0860   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    3.3123    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792    1.9118   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876    0.4140   -2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    1.6874   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -1.1545    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186   -1.2886   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022    1.8837   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    1.0737   -2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -0.4309    3.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9900    1.3708    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9664    0.1755   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8515    1.2182   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -1.1973   -2.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446   -1.8721    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -2.5806   -2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -3.2295    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  5 38  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 22  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 33  1  0  0  0  0
 11 27  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 21  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30699

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.45
10 -0.65
11 -0.62
12 0.44
13 0.28
14 0.58
15 0.12
16 -0.28
17 0.37
18 0.42
19 0.71
2 -0.33
20 0.57
21 0.29
22 0.66
23 0.1
24 0.06
25 -0.15
26 -0.15
27 0.16
28 0.16
3 -0.57
33 0.37
38 0.5
4 -0.43
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.65
6 -0.57
7 -0.57
8 -0.57
9 -0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 donor
1 11 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 5 6 19 anion
4 9 12 13 14 rings
6 1 9 12 15 16 17 rings
6 11 23 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000077EB00000001

> <PUBCHEM_MMFF94_ENERGY>
69.8773

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.139

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18114759126795481070
11135609 187 18199467851683061568
11796584 16 17632299020969609277
12156800 1 11750835174650111754
12166972 35 17823137813850216630
12592029 89 18411696625241614692
12788726 201 16773806896064114795
13402501 40 18260831518224298670
1361 2 18410009944614460231
13617811 41 16732983116283938133
14251757 17 18188200988650160269
14659021 117 16320617542038708302
14747281 78 17750819759572429348
15183329 4 18273215266881769429
15475509 8 17967817120136862053
15635459 17 18335987489116929270
15664445 248 17676207995744047716
17492 54 18339095868924084662
20645477 70 18413672405072209668
20691752 17 17386289770659605829
21285901 2 17968090902425835685
22182313 1 17749687284729467779
23557571 272 16733563713667244872
23559900 14 18113622321544492397
238 59 18410299099493433620
27425 322 16444194303651583116
3472631 163 15792021129103877916
35225 105 17193205955503165542
4340502 62 17987790946982145184
463206 1 18199462328265000143
59755656 215 18333724728752550253
70251023 43 18057052306846703358

> <PUBCHEM_SHAPE_MULTIPOLES>
533.77
11.71
2.95
1.99
16.44
0.91
0.84
2.01
-4.43
-2.9
-0.22
0.12
0.02
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1103.919

> <PUBCHEM_SHAPE_VOLUME>
305.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$