9548709
  -OEChem-04192418033D

 38 39  0     0  0  0  0  0  0999 V2000
   -2.5146   -1.3993   -1.9253 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127   -1.4003    1.9257 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463    4.4926    1.0463 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    4.4916   -1.0463 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255   -2.0190   -1.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235   -2.0203    1.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -0.2938   -2.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739   -2.4974   -2.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165   -0.2946    2.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -2.4980    2.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492    2.1189    1.6507 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    2.1175   -1.6501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944   -1.3124    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -1.2999   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -0.7323   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -0.7332    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -2.5051    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -2.5055   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -0.7501    1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -0.7508   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    0.4102    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    0.4091   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    0.9727    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305    0.9716   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    0.3924    2.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    0.3915   -2.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857    3.1225    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    3.1213   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -3.4547    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093   -3.4532   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -1.1920    2.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -1.1946   -2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6863    0.8644   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    0.8632    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199    0.8182    3.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    0.8173   -3.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7508   -1.3646   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489   -1.3661    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 16  1  0  0  0  0
  3 27  2  0  0  0  0
  4 28  2  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
 11 23  1  0  0  0  0
 11 27  2  0  0  0  0
 12 24  1  0  0  0  0
 12 28  2  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 25  2  0  0  0  0
 19 31  1  0  0  0  0
 20 26  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9548709

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.49
10 -0.65
11 -0.48
12 -0.48
13 0.03
14 0.03
15 -0.01
16 -0.01
17 -0.18
18 -0.18
19 -0.15
2 1.49
20 -0.15
21 -0.15
22 -0.15
23 0.18
24 0.18
25 -0.15
26 -0.15
27 0.57
28 0.57
29 0.15
3 -0.27
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
38 0.5
4 -0.27
5 -0.68
6 -0.68
7 -0.65
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 5 7 8 anion
4 2 6 9 10 anion
6 13 15 19 21 23 25 rings
6 14 16 20 22 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0091B3A500000001

> <PUBCHEM_MMFF94_ENERGY>
78.677

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.181

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 11308177527057568711
10871710 139 17984162588712451741
11640471 11 18410858758663350434
12166972 35 18191838258629599679
12549972 3 15647320893109354440
12633257 1 17025458598812686609
12655364 131 17608054824369624808
12788726 201 18272373135263596415
13122387 1 17760111534754917736
17876694 64 18122311710335823427
17980427 23 18339911650464086050
19930381 70 15607102286932083796
20642791 239 17838333348150474911
20764821 26 15391493562758025197
21860390 5 17258517543410266077
21864079 5 18338816562083061733
238918 7 16247145971203360033
3493558 16 17545823487369489536
5262128 65 13973407851106248651
57100710 29 18342742866619067889
5895379 119 18200317602224499260
7288768 16 17610087889334932532

> <PUBCHEM_SHAPE_MULTIPOLES>
546.45
6.62
4.9
2.98
0
6.8
0
3.03
0
0
0
0
-1.18
-4.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1139.656

> <PUBCHEM_SHAPE_VOLUME>
310.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$