67380128
  -OEChem-04272401203D

 40 43  0     0  0  0  0  0  0999 V2000
    4.9612    1.6141    0.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590   -0.6624   -0.5555 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.8057   -0.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    0.6297    0.3883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595   -0.4376    1.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766    0.7806   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    1.1715    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    1.3556   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    0.9520    1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843    1.1126   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -1.4271   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378   -1.5990   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475   -2.7974   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686   -0.9239    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823    0.3546   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   -2.9773   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067   -3.5802   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957   -1.3569    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144    1.3687   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889    1.8620    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248    2.5501   -1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    2.8159   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.2005   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    2.2422    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    0.6419    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    0.9451   -2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6602    2.4396   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    1.3662    2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682   -0.1147    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    0.0503   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9154    1.6418   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -1.1499   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -3.2634   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022   -3.5906   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -4.6579   -0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649   -2.3085    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    1.2008   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2817    1.9978    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385    3.3338   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099    3.7803   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 32  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67380128

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 0.28
11 0.41
12 0.36
13 -0.15
14 -0.05
15 -0.2
16 -0.15
17 -0.15
18 0.14
19 -0.11
2 -0.87
20 -0.18
21 -0.15
22 -0.15
3 -0.62
32 0.4
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.6
40 0.15
5 -0.71
6 0.37
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
1 5 acceptor
5 4 5 14 15 18 rings
6 1 6 7 8 9 10 rings
6 3 11 12 13 16 17 rings
6 4 15 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
040423A000000001

> <PUBCHEM_MMFF94_ENERGY>
59.4317

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.782

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18272104823818037185
10411042 1 17473831001020617054
10608611 8 18118974590009750439
10670039 82 18261690250080871420
10759866 29 18113901559439386064
1100329 8 16900747415761173256
11370993 70 18411415090156571172
11552529 35 16880201280391572794
11595378 159 17894624889921986746
11725454 13 17775281707668484238
12403259 415 18342183262866968324
12422481 6 18118937267192309386
12596602 18 16805607039797577984
12769317 202 18201153248367786440
12788726 201 17609787757152222194
13140716 1 18191585250864542235
13544653 18 12757143593645680142
14341114 328 17313106379862674336
14468879 13 18261680285640595841
15403338 16 16805865351952377537
20600515 1 16613866672768207579
20645477 56 18199757001992553194
21033648 29 18271798051906524544
21279426 13 18271536291261894334
21524375 3 18342460373936003414
22149856 69 18191611678990954761
23536364 44 17625286121127835190
23559900 14 18117846486494443943
3187 122 17895202133932971781
350125 39 18337682901349851806
3524813 1 18271247226144314385
495365 180 18197766709667866861
508706 21 18412265077370051790
5104073 3 18190472567130999001
5252454 2 18272375277740004011
5265222 85 18265910232238922646
7064713 232 18334861618879790940
7097593 13 17604410908984222402
7808743 9 18193843863018871260
81228 2 17693363856213784538
84936 182 18128816331000050392
9862522 239 18336815468247961430
9981440 41 18335417959089196155

> <PUBCHEM_SHAPE_MULTIPOLES>
426.96
9.33
3.77
1.15
4.46
2.24
-0.26
-7.98
-1.88
-1.12
0.89
0.64
-0.37
1.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
936.562

> <PUBCHEM_SHAPE_VOLUME>
229.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$