3371115
  -OEChem-05052418353D

 44 46  0     0  0  0  0  0  0999 V2000
   -0.3592   -1.8524   -2.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888    0.9567   -0.2178 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691   -1.2919   -1.6845 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -1.0058    0.9065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041    3.3314   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786    3.7045    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194    2.1324   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226    4.9005   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -0.2942    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -1.4157    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -1.2874   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    5.3015    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -0.4708    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -2.6660    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332   -0.9715   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -0.8456    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -1.4982   -1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -1.7212    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754   -2.8187    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -0.7963   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723   -0.5386    1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493   -0.4904    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -0.3622    1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761    4.1890   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755    3.1127   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960    2.8602    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089    3.9443    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701    2.3678    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272    1.9646   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450    5.7550   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760    4.6557   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    1.0254   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763    6.1576    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917    5.5842    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    4.4787    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386    0.3536    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602   -3.5288    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -1.4037   -2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2889   -1.8407    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650   -3.7923    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029   -0.8973   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876   -0.4325    2.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115   -0.3528    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023   -0.1236    2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 32  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4 11  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3371115

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.09
11 0.36
13 -0.15
14 -0.15
15 0.12
16 0.18
17 0.63
18 -0.15
19 -0.15
2 -0.87
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.55
32 0.4
36 0.15
37 0.15
38 0.37
39 0.15
4 -0.63
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
7 0.37
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 12 hydrophobe
1 2 cation
1 2 donor
1 3 donor
1 4 acceptor
6 15 16 20 21 22 23 rings
6 3 4 11 15 16 17 rings
6 9 10 13 14 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0033706B00000001

> <PUBCHEM_MMFF94_ENERGY>
66.4399

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17905326222612020745
10165383 225 17043775251372106389
11582403 64 16978091616155134794
11725454 13 17268301156402742354
12107183 9 17466494617474735026
12156800 1 11267715477437567381
12236239 1 17168146771273349875
12788726 201 18187096039309048226
13583140 156 18271790303722420274
138480 1 15382743958487572689
14466204 15 16462477644148958042
15961568 22 18265332988133920224
17818456 19 17900244322095530858
17980427 23 18200882880746338703
20465049 17 15895334132089581669
20905425 154 18192165986293627309
21033648 29 17703780414842962258
21133410 221 17695860637358593064
23366157 5 17538573505997107615
23402539 116 18412259558617066735
23557571 272 18340218388011345695
3411729 13 17762072329881310971
469060 322 18337689528790105241
5385378 56 17689731074849527649
57091435 65 17977100489735575472
7808743 9 18120385263291283900
81228 2 18196115290859284779
90316 7 18408889529486102867
9981440 41 17613430048238061945

> <PUBCHEM_SHAPE_MULTIPOLES>
452.52
7.53
5.78
1.46
4.03
13.29
-0.43
-4.9
2.27
-2.16
0.21
0.88
-0.8
1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
965.682

> <PUBCHEM_SHAPE_VOLUME>
249.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$