72104
  -OEChem-04262411363D

 34 36  0     0  0  0  0  0  0999 V2000
   -3.0577   -3.0339   -0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    2.4690    0.0550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346   -0.7567   -0.5832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050   -1.9406    0.5777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    0.3801    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    1.7119    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    0.3513   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -0.7506    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    1.6527   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328    2.3496    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -0.5443    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955    3.9087    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813   -2.1881    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243   -2.0460   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443    0.4321   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -1.3285    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    0.6256   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437   -1.1348    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521   -0.1577   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613    2.0574   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517   -0.6000   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692    1.6638    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    2.8241    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    3.1424    1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    4.2441   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921    4.1817    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    4.3567   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962   -1.5466    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555   -3.2177    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390    1.0060   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911   -2.0899    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200    1.3735   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835   -1.7439    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4094   -0.0097   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72104

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.18
11 0.09
12 0.26
13 0.31
14 0.57
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.05
20 0.15
21 0.37
3 -0.49
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.7
5 -0.09
6 -0.33
7 0.06
8 0.45
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_CONFORMER_ID>
000119A800000001

> <PUBCHEM_MMFF94_ENERGY>
66.3947

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.569

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261104128483572858
10411042 1 18267018547458495707
10616163 171 18411702050155022942
10967382 1 18049440344591429520
11578080 2 17462244107316656740
11640471 11 17896899667990385132
12054548 360 18268147741509581380
12173636 292 18123183511440644005
12403814 3 17677055650900749973
12553582 1 18339361997376595531
12788726 201 18409455764709437491
13027679 85 18337959003644137497
13140716 1 18339364162182024761
13538477 17 18334574603753314498
13583140 156 17559932382818912330
14081887 123 18340753914999385464
14178342 30 18191009133005940218
14790565 3 18196379121931755305
15420108 30 16967990265512901474
15442244 35 18189332360656963794
16752209 62 18337662014923612035
16945 1 18341326700074518697
17134986 127 17616538350076129901
17492 89 18335421223312554042
19591789 44 18410293589013580041
200 152 18261109729316319846
20510252 161 18340491066842078776
20645476 183 18119815707287530788
20905425 154 18198345250437527396
21029758 11 18266455593320402655
21452121 199 18193827365463742856
21524375 3 17972604277245881449
22182313 1 18122604309815770821
23184049 29 18339356469753133464
2334 1 18194679504366031137
23402539 116 18411130329545612758
23419403 2 17686292772650167388
23557571 272 18060136488707352904
23558518 356 18189060806717259410
23559900 14 18199461074994327570
2748010 2 18196075866964071385
3091708 16 9060661354295625009
352729 6 17907574727447064651
394222 165 17538846880174985913
4340502 62 16807311098654359377
532947 4 17404306690272952476
6438718 38 18059862727212324551
6992083 37 17895763876773710444
7164475 11 18409166597736924230
7364860 26 17620476148218543067
81228 2 18339377308733915905
9709674 26 18271248197329377110
9981440 41 17826521252095250160

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
6.02
3.63
0.94
5.62
1.38
-0.02
-1.51
-1.29
-4.1
0.42
0.27
-0.05
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
815.569

> <PUBCHEM_SHAPE_VOLUME>
198.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$