389129
  -OEChem-10171908093D

 44 45  0     1  0  0  0  0  0999 V2000
   -2.8577   -0.6923   -2.0615 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823    0.7347   -2.5493 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -1.3992   -2.4874 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886    3.1385    1.6324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -2.1434    0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985   -2.0948    0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -1.6030   -1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    0.7031    0.2259 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785    0.1903   -0.1887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -0.2922   -0.4030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9112    2.0080   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    0.8293    1.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138    3.0329    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528    1.8813    2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -0.4114   -1.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775   -1.5992    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411   -0.4914   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    0.2353   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327   -3.3823    1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498   -0.4915    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948    1.6153   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -3.8430    2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    0.1912    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821    2.2979    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533    1.5859    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949    2.4128   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041    1.9990   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    1.1357    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -0.1034    2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746    2.7735    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701    4.0199   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897    2.0197    3.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076    1.5823    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    1.0850    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313   -4.1331    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -3.2382    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521   -1.5775    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.2111   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -3.0928    2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -3.9727    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044   -4.7897    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487   -0.3630    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    3.3839    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780    2.1175    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 34  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
389129

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
16
12
8
11
2
9
5
4
6
10
14
3
15
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.34
10 0.63
11 0.27
12 0.27
13 0.28
14 0.28
15 1.02
16 0.66
17 0.54
18 0.09
19 0.28
2 -0.34
20 -0.15
21 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.34
34 0.37
37 0.15
38 0.15
4 -0.56
42 0.15
43 0.15
44 0.15
5 -0.43
6 -0.57
7 -0.57
8 -0.81
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 9 donor
6 18 20 21 23 24 25 rings
6 4 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0005F00900000001

> <PUBCHEM_MMFF94_ENERGY>
71.6339

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18126566958375539776
11036077 51 18408039615608787914
11045515 52 17698987798196921653
11552529 35 18046068430909651138
11640471 11 18056748832677899528
12173636 292 18335704952972060192
12403814 3 17560806592634617583
12633257 1 18189046522140874922
12788726 201 18341321301332263483
133893 2 17681810948159126802
13583140 156 17974018245331469673
14142880 1 18412538816878839445
14787075 74 18341049722482279523
15534591 1 18201154352026733705
16945 1 18129685065777451743
19765921 60 18270397179086109416
20510252 161 18263360454971183530
20600515 1 17681286769018073527
21524375 3 18200881647452817665
21731228 192 18337405841604582088
22182937 141 18271536324783239288
2306618 200 17969210299667704716
23227448 37 18342182158744349361
23419403 2 16895099808739714215
23558518 356 18410022030457063686
23559900 14 18188476000286477162
266924 1 18196910220343548639
298252 57 17345756265779541505
394222 165 17768257812404665857
4340502 62 18335711503319361313
474 4 18270399356803463000
5104073 3 18413384355175815608
5939293 188 16829258264786746864
81228 2 18120399749967826107
9981440 41 18058435651772909202

> <PUBCHEM_SHAPE_MULTIPOLES>
459.23
6.92
3.95
2.09
9.9
2.29
0.56
-4.97
-1.11
-1.82
-2.76
-2.13
0.42
-0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
969.761

> <PUBCHEM_SHAPE_VOLUME>
256.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$