3108374
  -OEChem-04252403443D

 43 46  0     1  0  0  0  0  0999 V2000
   -1.9188   -2.1424   -0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154   -0.3510   -0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035    2.9317   -0.2565 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.4483    1.5212    0.1850 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0100    1.0086    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    0.5758   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604    1.9210   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923    3.7757    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -0.3880    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    3.4007   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -0.8644   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -1.3283    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -0.8244   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735    1.4492   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    3.4639    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268    0.0831   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975   -1.7348   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -2.6733    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362   -3.0640    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8763   -3.5310    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -2.6799   -1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286   -0.5494    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944    1.4551    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323    0.8502   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996    0.6462   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    4.8338    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    3.6798    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    3.7246   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    3.9354    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1996    2.1516   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    2.9648   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904    3.3716    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998    4.5237   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -1.3776   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -3.0950    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -3.7318    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -4.5632    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.2650   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -3.7624   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -2.4827   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327   -1.3035    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6334   -0.9042    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7145    0.3923    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3108374

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 0.14
11 -0.14
13 0.08
14 -0.15
15 0.27
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.28
3 -0.81
30 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 0.41
5 -0.14
6 0.14
7 -0.14
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002F6E1600000001

> <PUBCHEM_MMFF94_ENERGY>
90.917

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.616

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 16830922419440583024
10411042 1 18266178323159301603
10616163 171 17618223901612753686
10906281 52 17620482311687147133
10967382 1 18410293648362192416
1100329 8 18338800129907523922
11578080 2 17557955421650720201
12173636 292 16897355418479015244
12553582 1 18339638949620764438
12788726 201 18119254961085381906
13140716 1 18266741466079601312
13583140 156 16087807503506591241
138480 1 18410012113303646312
14081887 123 17980455899002735194
14178342 30 17983844859789584547
14787075 74 17969239879165871426
14790565 3 17976555114614593789
15042514 8 17616537254890981491
16945 1 18410286995457844461
19591789 44 17760937637390332050
19930381 70 18337110167439486995
20028762 73 17190672693487856463
20510252 161 17045973128129749656
20642791 35 18341624723802976532
20739085 24 18194148286048127129
20775438 99 17547794951200330911
20905425 154 18269559343052560156
21041028 32 18264777553840036395
21267235 1 18193285082967400562
23184049 29 18122345675063709694
2334 1 18050285065784595060
23402539 116 17476621093374728549
23558518 356 17333655371854493309
23559900 14 18265885878825184216
238 59 16898153062187951951
2748010 2 18047759483285946524
3091708 16 9286374598661189864
34934 24 18412537708713713510
352729 6 16897642987666055196
5104073 3 17906165149525487786
54173680 148 17760931740500441930
58807428 26 18124027103110145520
6438718 38 17195146129416910781
7364860 26 18411136973939082104
90525 40 17474667248158138558

> <PUBCHEM_SHAPE_MULTIPOLES>
436.03
5.62
5.27
0.82
0.82
4.23
-0.08
-4.38
0.83
-0.64
-0.09
-0.15
-0.44
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
960.606

> <PUBCHEM_SHAPE_VOLUME>
234.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$