44142081
  -OEChem-04232421343D

 40 43  0     1  0  0  0  0  0999 V2000
    5.4934   -2.1851    0.5787 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112   -0.3771   -0.0716 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5174   -1.6543   -1.5240 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684    1.2168    0.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992    2.0549   -2.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -0.5864   -2.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356    0.5155    1.2931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    1.0573   -1.0397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891    1.5500    0.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5825    2.0966    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019   -0.8269    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -1.2477   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -0.2376   -1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857    3.3387    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883    1.9048    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241    3.2143    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952   -1.8071    1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    1.1445    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -2.6089   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550   -3.1650    1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274   -3.5647    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    1.7562    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215   -0.2060   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -0.3330   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057    1.0175    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920   -0.9448   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858   -1.1226   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939    2.3700    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    0.7677    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    4.2245    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    3.9938    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -1.5175    2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348   -2.9421   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448   -3.9097    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -4.6212    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241    2.8062    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -0.7185   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514    2.1347   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633    1.5125    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -1.9965   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 38  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  1  0  0  0  0
 22 36  1  0  0  0  0
 23 26  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44142081

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.34
10 -0.04
11 0.1
12 0.09
13 0.54
14 -0.15
15 0.09
16 -0.15
17 -0.15
18 0.05
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.14
25 -0.15
26 -0.15
27 1.16
29 0.4
3 -0.34
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 0.4
39 0.15
4 -0.28
40 0.15
5 -0.44
6 -0.57
7 -0.87
8 -0.32
9 0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 6 acceptor
1 7 cation
1 7 donor
5 4 10 14 15 16 rings
6 11 12 17 19 20 21 rings
6 18 22 23 24 25 26 rings
6 7 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02A18E0100000005

> <PUBCHEM_MMFF94_ENERGY>
67.1148

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.624

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17112687095298737060
107951 10 18189048691020153757
10928967 22 18128547144167776302
11135609 12 18335145344382012720
11211813 140 16956450977539109642
12107183 9 18126589992659948835
12422481 6 16988295187799306062
12553582 1 18411693253744911721
12633257 1 18127997358542162043
12788726 201 18055061073945388593
13257819 37 17459451296664036957
13544653 18 18340769337910732544
14279260 333 18263923238376513234
14950920 106 16629691784849803850
15021287 119 12535337984036637842
16628084 112 17903067842444051561
16994733 274 13756974485834149827
18927931 339 18202007582019696012
20775438 99 16618372446160818191
20775530 9 18188490314648116595
21401589 2 10879451499184159983
21403212 168 18128552487877102729
221490 88 18339644542179717832
22393880 68 18040987454100766552
23428019 142 17676485047279009466
23466295 7 18261401099944984667
23559900 14 18411692180510139416
329604 57 18335989778371395470
3383291 50 18342455924961535243
3729539 64 18116976820527180095
3737641 26 18122078755609910856
4015057 19 17987498416781343937
4073 2 18411982447542978144
44062 13 18260546731864602395
445580 42 18410295774492472891
484985 159 18409453574793497211
4921388 177 17748823042651439169
5104073 3 18273215292456291288
5365585 94 18410578404841935122
5486654 36 18338529632988359817
56633871 153 18198919191471040515
58260988 521 18042704831973042017
58260988 647 18055337297052939319
633830 44 12757692185281039280
6431902 208 18412544345018421466
70251023 43 17981310502984610031
9709674 26 18339916103791764472

> <PUBCHEM_SHAPE_MULTIPOLES>
506.26
11.58
4.02
1.57
18.09
0.08
-0.6
-8.92
-1.51
-2.47
1.03
-2.26
-0.34
1.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1130.046

> <PUBCHEM_SHAPE_VOLUME>
270.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$