44330339
  -OEChem-05042412223D

 35 38  0     1  0  0  0  0  0999 V2000
    4.1120   -1.2528    0.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720    1.3808    1.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    1.9015    0.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -3.3429   -0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513   -0.3666    0.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -1.8476   -0.1596 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    0.5157   -0.6627 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8759   -0.4965    0.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3704   -0.3543   -0.1875 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5411    1.9490   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    1.0739    0.0505 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0365    2.0772   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    0.2783   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -1.0559   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741   -2.1866   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    1.3213   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355   -1.3428    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995    1.0096   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147   -0.2835    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314    1.0224    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    0.2964   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168   -0.3644    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -0.6419   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.2615    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048    2.6522   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    1.1509   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    1.9245   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    3.0992   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -2.6018   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    2.3553   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -1.1509    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884   -2.3557    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016    2.2873    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848    1.1381   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2752    1.3173    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 31  1  0  0  0  0
  2 11  1  0  0  0  0
  2 33  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44330339

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
11 0.28
13 -0.14
14 0.09
15 0.54
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.68
20 0.56
29 0.37
3 -0.36
30 0.15
31 0.4
32 0.15
33 0.4
4 -0.57
5 -0.36
6 -0.73
7 0.14
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 3 5 18 19 20 rings
6 13 14 16 17 18 19 rings
6 6 7 8 13 14 15 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
02A46D6300000001

> <PUBCHEM_MMFF94_ENERGY>
53.541

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.107

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17185316444521604055
10493431 412 18339077193958070288
10608611 8 18263927653095672885
10616163 171 18120662584912975182
10967382 1 18409732850176817596
11132069 177 18408038528744710581
11370993 70 18411134732076916953
11543360 7 15554443037256279261
12173636 292 18341326790242361047
12251169 10 18334292102105463772
12403260 363 18410005533714169413
12500047 106 18270678796181816744
12592029 89 18336272262359608755
12788726 201 17539693916577433626
13140716 1 18409167718380029395
13380535 76 18408045104555964047
13544592 145 18201168684971027838
138480 1 17761777265053705511
14178342 30 18049989284978800930
14787075 74 18059570347551039145
14790565 3 18336278906811756868
15042514 8 18120942973353124355
15196674 1 18409731767934775141
15256400 18 18410292471799863024
15309172 13 18410579482962849611
15442244 35 18408600388098224630
15536298 74 18413393115801030556
16945 1 18194118753567630342
1813 80 16877938309752746956
18186145 218 18272664432197419452
19591789 44 18410014359608575871
19784866 9 18342179904144689881
200 152 18271516564287082717
20157964 124 18266175033979062261
20510252 161 18272096049310699065
21267235 1 18336558152320028199
212916 134 18271792553962932440
21501502 16 18265894838110951182
21524375 3 18412828001427029383
21731228 192 18410580608181237603
22854114 111 18408325475314480157
22854114 59 18410014333912534097
23184049 59 18333448742153096036
2334 1 18337676415769575108
23402539 116 18272927249788788749
23463225 33 18334013899804207452
23558518 356 17758114091883929876
23559900 14 18272657848671807956
25147074 1 17970622120575671428
2748010 2 18263922138167657054
3091708 16 9048292943684500731
335352 9 18337674118284026766
350125 39 18337676313102108820
42630746 31 18341899546059728183
474 4 18409735036726757729
5104073 3 18409171008604677161
58807428 26 18335413565121387338
6333272 397 18410296916869214953
633830 44 18202005391296393733
69090 78 18410853295638834935
7097593 13 18115009884276815154
7364860 26 18197502826735100727
7808743 9 18122907792226700288
7832392 63 18338515365254610574
8272917 22 18269563736851368733
84936 31 17058934338343261910
9709674 26 18409739443389960423

> <PUBCHEM_SHAPE_MULTIPOLES>
377.26
8.15
2.62
0.78
2.5
1.26
0.1
-3.36
1.86
-0.42
-0.28
-0.46
-0.16
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
839.815

> <PUBCHEM_SHAPE_VOLUME>
198.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$