216326
  -OEChem-04242409043D

 32 34  0     1  0  0  0  0  0999 V2000
    0.6239   -2.6516    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    0.0900    2.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4426    0.7575   -0.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -0.4086   -0.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566    0.4350    0.9461 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214    2.7963   -0.1907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333   -0.6097   -0.1652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1363   -0.0156   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173    0.9073   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    0.5622   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -1.4497   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400   -0.2216   -1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352   -0.8213   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323    0.0196    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2697    0.3848   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651    1.4000   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788   -1.4186    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    0.8205   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915   -0.5763    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481   -1.6845   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019   -0.4841   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    1.0601   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    1.5031    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    1.4036   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885   -1.2886   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838    0.2481   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    0.8316    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956   -2.4945    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261    1.4464   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902   -1.0019    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    3.3896   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    3.2129   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
216326

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.14
11 0.54
12 0.06
13 0.09
14 0.57
15 0.57
16 0.1
17 -0.15
18 -0.15
19 -0.15
2 -0.57
27 0.37
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.4
32 0.4
4 -0.66
5 -0.49
6 -0.9
7 0.36
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 cation
1 6 donor
5 4 9 10 11 13 rings
6 10 13 16 17 18 19 rings
6 5 7 8 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00034D0600000001

> <PUBCHEM_MMFF94_ENERGY>
57.8603

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.759

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17822016375965299802
11471102 20 18409449176683259990
12119455 92 18187642517994297858
12236239 1 17846495920242238807
12592029 89 18334851684525340162
13140716 1 18264203794033985058
13581323 91 14706926233287671479
13583140 156 17530959232917943866
15219456 202 17967251996412458463
15309172 13 18335423490859275762
15342168 16 18190184661892472333
15375358 24 17894351068344979819
15653759 3 17022904562029048820
16752209 62 16558465284722163411
16945 1 18409732876748506990
1813 80 17841725002199285470
18186145 218 18412545427101968126
192875 21 18131071528275421688
19862831 5 17775283880489289077
200 152 18201715146249385871
20279233 1 17676210164686161506
204376 136 18335986449418566430
20645477 70 18334856074361685566
21033648 29 17531513343670778317
21639500 275 18339917207830123860
22854114 59 18260831496791465143
23184049 59 18407478868878455076
23402539 116 16271918303273831437
23402655 69 18273213092736566356
23557571 272 16877948209388672047
23559900 14 16515966974059906906
335352 9 18410011044711247902
4409770 3 15678611593908534022
474 4 18413390951316874322
5104073 3 18335135440150355771
602551 16 15864361284497283576
633830 44 18272663341307199678
77492 1 17846779598378955647
8272917 22 18341052912952274063
9971528 1 18202563956768369044
9981440 41 16980935301618023000

> <PUBCHEM_SHAPE_MULTIPOLES>
358.46
9.23
1.8
1.12
4.07
0.07
-0.25
2.3
0.74
-2.06
0.09
1.24
0.02
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.146

> <PUBCHEM_SHAPE_VOLUME>
193

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
