219042
  -OEChem-06122613513D

 49 48  0     1  0  0  0  0  0999 V2000
   -0.9852    0.9372   -1.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761    0.0383    1.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   -0.1249    1.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283   -3.6777    1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    4.3017   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -4.0933    0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    3.1354    0.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844   -0.6372   -1.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5699   -0.7123   -0.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -0.7465   -0.7815 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2805    0.2350    0.2656 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    1.3163    0.0348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201   -0.0789    0.5345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990   -1.1188   -0.4336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1155   -2.2814   -1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2398    1.3157    0.2560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7602    0.1352   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478   -2.9752   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008    2.4761    1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375   -0.1914    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    0.7544    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974    0.0931   -0.4941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0380   -3.6308    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    3.3205    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2385    1.5125   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0151    0.9148    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497   -0.2183   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917   -1.3935    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270   -1.9260   -2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -3.0295   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    1.6580   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -0.8290   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -0.4734    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -2.2530   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488   -3.7596   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463    3.1274    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    2.1240    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3920   -0.6204   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    2.0299   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441    2.2542   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2127    1.7352   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734    1.6492   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1394    0.1179    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427   -1.0528    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    0.6023    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458    1.7839    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -4.1133    2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016    4.8387   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -1.3743   -2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 20  2  0  0  0  0
  3 21  2  0  0  0  0
  4 23  1  0  0  0  0
  4 47  1  0  0  0  0
  5 24  1  0  0  0  0
  5 48  1  0  0  0  0
  6 23  2  0  0  0  0
  7 24  2  0  0  0  0
  8 27  1  0  0  0  0
  8 49  1  0  0  0  0
  9 27  2  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 12 21  1  0  0  0  0
 12 26  1  0  0  0  0
 12 39  1  0  0  0  0
 13 22  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 31  1  0  0  0  0
 18 23  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 24  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 22 25  1  0  0  0  0
 22 38  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
219042

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
20
23
10
9
26
18
28
22
16
14
21
17
27
19
6
24
13
12
8
4
2
5
25
15
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 -0.73
11 -0.73
12 -0.73
13 -0.99
14 0.36
16 0.36
17 0.57
18 0.06
19 0.06
2 -0.57
20 0.57
21 0.57
22 0.33
23 0.66
24 0.66
26 0.36
27 0.66
3 -0.57
32 0.37
33 0.37
39 0.37
4 -0.65
43 0.36
44 0.36
47 0.5
48 0.5
49 0.5
5 -0.65
6 -0.57
7 -0.57
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 donor
1 11 donor
1 12 donor
1 13 cation
1 13 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 4 6 23 anion
3 5 7 24 anion
3 8 9 27 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
8

> <PUBCHEM_CONFORMER_ID>
000357A200000001

> <PUBCHEM_MMFF94_ENERGY>
38.5354

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.458

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18267302212889106753
11036077 3 18409449193505050167
11578080 2 17534616020008992157
12166972 35 17846214527313499449
12553582 1 18339344353856087376
12788726 201 18341613673136746392
14022347 108 18410288138452005936
14178342 30 17401744811053158633
14251757 5 18336836406677753276
14790565 3 18410293622677674653
14955137 171 18338807822251804513
15420108 30 17916867903410708983
19319366 153 17749377192343764810
20465049 17 18410012173544172835
20600515 1 18200048333545240204
21285901 2 17917161511306378948
266924 87 18194962937732044141
3178227 256 18337966679056423713
404807 14 15045874722765344366
4058900 60 18187930508784614883
59755656 215 18343019947902153511
6138700 20 18343304747283998638
70251023 43 17408510101635299814

> <PUBCHEM_SHAPE_MULTIPOLES>
482.9
11.09
4.67
1.27
3.05
1.32
0
-1.36
2.24
-0.3
-1.19
0.06
0.38
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
956.965

> <PUBCHEM_SHAPE_VOLUME>
282.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
