9816401
  -OEChem-05042418363D

 34 34  0     1  0  0  0  0  0999 V2000
    2.7141   -0.6509    0.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    0.0673    0.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    2.0712   -0.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367   -2.0354   -1.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581    1.2378   -0.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3940    0.5771   -1.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975   -1.1191    0.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119   -2.6566    0.3309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   -0.2247    0.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8578    0.9345    0.2977 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4656   -1.5254    0.6345 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2653    0.5761   -0.1943 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8763   -1.7697    0.0851 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2896    1.6466    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    0.7901   -0.0741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5372    2.1151    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   -0.0339   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -0.3614   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    1.1839    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231   -1.4330    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    0.4675   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -2.6469    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650    1.7742    1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    2.6124   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749   -2.7803   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -2.4477    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320    0.9754   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728    2.8456   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.5710   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    1.9521    1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406    2.7622   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318    2.6553    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638    0.3795    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2100    0.0432   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6 17  1  0  0  0  0
  6 34  1  0  0  0  0
  7 17  2  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9816401

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
18
31
25
23
20
19
33
10
32
30
27
34
26
35
4
9
22
11
8
21
14
28
13
3
6
15
24
16
5
29
2
7
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.56
10 0.28
11 0.27
12 0.28
13 0.56
14 0.28
15 0.34
17 0.66
2 -0.56
25 0.36
26 0.36
28 0.4
29 0.4
3 -0.68
33 0.4
34 0.5
4 -0.68
5 -0.68
6 -0.65
7 -0.57
8 -0.99
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
3 6 7 17 anion
6 1 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
0095C95100000001

> <PUBCHEM_MMFF94_ENERGY>
36.0012

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.164

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18127693734081521549
10967382 1 18409730694098038160
13140716 1 17905900527551449129
13380535 76 18410856598737756394
13583140 156 16878227575273105696
14251717 144 18410285874603274999
14897335 6 18409165554170244778
14993402 34 18336264630160642236
15196674 1 18408602565409240883
15442244 35 18052257284818406345
15536298 74 18271246028027598092
16945 1 18339093699211258480
18186145 218 18263088738244324901
19422 9 17988081071906633581
200 152 18271517667861750773
20602899 9 16773528766856891510
20645477 70 18341607067297820503
21501502 16 18268147556842169233
21524375 3 18410572920542919792
221490 88 18410019801337681027
22182313 1 18196960926838611086
2334 1 18410015403280185217
23402539 116 18339352075901441012
23402655 69 18412537696224372653
23526113 38 17560253517333411744
23559900 14 18196361525028178834
23598291 2 17986395486427613265
25610 137 18411420626901938505
2748010 2 18263098680988367010
2871803 45 18411415090320075717
57096353 35 18343858927061862173
58051976 378 18412261752775090581
603831 33 18130211706124747765
7364860 26 18271527485914110382
7832392 63 17908989798891153769
81539 233 18334009506094751238

> <PUBCHEM_SHAPE_MULTIPOLES>
303.79
6.78
2.49
0.83
2.09
0.65
-0.1
-2.35
-1.17
-0.78
0.06
0.14
0.12
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.92

> <PUBCHEM_SHAPE_VOLUME>
175.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$