259218
  -OEChem-03252310073D

 29 32  0     0  0  0  0  0  0999 V2000
    3.6373    1.4042   -0.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    2.5743   -0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617    0.5434   -0.0940 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414   -2.8761   -0.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851   -0.8219   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -1.4116    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    0.8691   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018   -0.3395    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -1.5314   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    1.3603   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -2.8133    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415    2.1111   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -0.2920    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.7311   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077    0.6162   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -3.4738    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373    2.1262    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632    0.9436    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199    1.7425    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389   -3.3608    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944    3.0453   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -1.2078    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293   -1.2494   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581   -4.5590    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616    3.0784    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478    0.9785    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    0.8502    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747    2.3058    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    2.3796    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
259218

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 0.56
11 -0.15
12 -0.15
13 -0.15
14 -0.18
15 0.09
16 0.16
17 -0.15
18 -0.15
19 0.28
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.29
4 -0.62
5 -0.15
7 -0.15
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0003F49200000001

> <PUBCHEM_MMFF94_ENERGY>
59.0592

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.852

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17982993834371179152
10411042 1 17113538113499260867
10493431 412 18412266172259703321
10608611 8 18119248363988825517
10967382 1 18337956675565933399
10980938 120 18336550412857454617
11370993 70 18411693300910761656
11680986 33 18336275560752209907
12173636 292 18411135874258597708
12390115 104 18198643170706948888
12553582 1 17040925836776202302
12788726 201 17612313356999174738
13140716 1 17905329880947912027
13380535 76 18409728490827359407
13583140 156 16806150181256386889
138480 1 17834114143486972718
14178342 30 18121203536397133168
14787075 74 17988071326700088449
14790565 3 18337688416452279148
15042514 8 18048036556011395474
15196674 1 18410576167184936477
15309172 13 18410865360312875785
15442244 35 17691127037446007161
15536298 74 18342740667653704668
16945 1 18337678631993779191
18186145 218 18270973336111555157
193761 8 17473828801959489693
19591789 44 18338241470473554470
20510252 161 18271249429599602865
20739085 24 18046932410135090489
212916 134 18199167616436453776
21524375 3 18342738541560523030
221490 88 18192442874646211523
2334 1 18337956688271441767
23366157 5 17897172325088104298
23402539 116 18126558153560922239
23419403 2 16613869481771284152
23558518 356 17756985979968729184
23559900 14 18051404072448542123
238 59 17539089936890617749
2748010 2 18336554797982049791
3071541 12 18123473782509999735
3091708 16 9192689602267753963
335352 9 18266179431160221814
33824 294 18336828598337460075
350125 39 18265901267386738768
352729 6 18193283115871573535
43471831 8 18408321073178840579
5104073 3 18264494992711445265
54173680 148 17977103788196163906
58807428 26 18409446994338798619
5939293 188 17691120440123065311
7364860 26 18195809557258400527
81228 2 17691397938113066963
84936 182 18129377107647558496
9709674 26 18271249446932329390

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
5.94
3.62
0.67
0.12
2.3
0.05
-4.47
0.68
-0.67
0.12
-0.2
-0.1
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.771

> <PUBCHEM_SHAPE_VOLUME>
192.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$