67311552
  -OEChem-04252422393D

 40 43  0     0  0  0  0  0  0999 V2000
   -3.0901    1.2312    0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    0.6205   -0.7272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930    2.5301   -1.8715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509   -2.2612    0.6039 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    1.2257    1.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340   -0.3717    1.4169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -0.6969   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -1.7473   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -1.5088   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    1.4782    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -1.0042    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -1.3079   -0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -3.0543   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974    2.6592   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537    1.2971   -1.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -3.2561    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504   -0.1482   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -2.2827    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    3.7352   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987    0.0314    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    3.5344    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    2.2958    1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    0.0365    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -2.0980    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -0.9383    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   -0.6762   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -2.3701   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388   -3.9027   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527    0.8465   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460   -4.2566    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    0.6186   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -3.2042    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    4.6867   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    4.3322    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    2.1263    2.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5633    0.9395   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271   -2.8588    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -0.7948    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6242   -1.3478    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1133    0.3069    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  2  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  2  0  0  0  0
  6 20  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 23  1  0  0  0  0
 17 31  1  0  0  0  0
 18 24  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67311552

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.57
10 0.11
11 0.4
12 -0.14
13 -0.15
14 0.23
15 0.04
16 0.16
17 -0.15
18 -0.15
19 -0.15
2 0.33
20 0.54
21 -0.15
22 0.16
23 -0.15
24 -0.15
25 -0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.37
4 -0.62
40 0.37
5 -0.57
6 -0.8
7 -0.02
8 -0.14
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 2 3 15 cation
5 2 3 10 14 15 rings
6 12 17 18 23 24 25 rings
6 4 7 8 11 13 16 rings
6 5 10 14 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
040317C000000001

> <PUBCHEM_MMFF94_ENERGY>
91.3652

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.802

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18200046054388970417
10165383 225 16539093869572936220
11370993 70 17613136487280752684
11578080 2 17678435670720552654
12035758 1 18337942425091474337
12156800 1 14062637992068397688
12403814 3 18187644674036128087
12553582 1 18411134740788177366
12633257 1 18342742922543339859
12788726 201 18189063001613976034
13140716 1 18124880306926601611
133893 2 18050841418789809895
14022347 108 18197525976698529542
14178342 30 17762900270136272665
14955137 171 17837537138106885555
15163728 17 13326314545033809123
16945 1 18269284606620976527
17780758 139 17755827898616191802
17980427 23 18060703909859275831
20510252 161 18122904235645145366
20600515 1 18268451099365952966
20691752 17 17753883123695056606
20715895 44 17610336043992356197
20905425 154 17479471469673820950
21330990 113 18050580546966604617
21421861 104 17833285477187904915
23419403 2 16766982274260985983
23558518 356 17978235190373201627
350125 39 18124612009616677163
35225 105 17117519504747196568
352729 6 17904474108898975686
394222 165 16883908704439872655
4340502 62 17400363343618368109
4409770 3 18117826725159984854
6287921 2 17764585817441005858
69474 34 18411980277856324243
7097593 13 18124598849351592233
81228 2 17909294406339862555
90316 7 18335699420996401030
9981440 41 17332771999950145714

> <PUBCHEM_SHAPE_MULTIPOLES>
483.71
5.77
4.55
1.51
1.54
2.14
-0.21
-3.27
2.56
0.12
0.26
-0.15
0.6
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1087.766

> <PUBCHEM_SHAPE_VOLUME>
252.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$