70219383
  -OEChem-04262422083D

 35 35  0     1  0  0  0  0  0999 V2000
    1.9718    0.9706    0.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -1.4171   -0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346   -2.4470   -0.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805    0.5379    2.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.2780   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055    2.8116    0.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -2.0833    1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510    1.3391   -0.5670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776   -0.9261    0.1290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4144    0.5278    0.5503 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0763   -1.0586   -0.7375 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2702   -0.3873   -0.0463 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8528    1.1254    1.1689 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5081   -0.3638   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    2.4129   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942   -1.9732    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    3.0960   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260   -2.4429   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096   -1.5377    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    0.5454    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -0.6224   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -0.9212    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    2.2014    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    0.2092   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275   -1.3756   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561    1.1470   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -2.8414   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789    1.1845    2.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    0.2849   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404    2.3587   -2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    3.7922   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910    3.6489   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684   -3.2038   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031   -2.8852   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559   -1.5955   -1.1917 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 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  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 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70219383

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.56
10 0.3
11 0.28
12 0.28
13 0.56
14 0.28
15 0.57
16 0.66
17 0.06
18 0.06
2 -0.43
26 0.37
27 0.4
28 0.4
29 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.57
8 -0.73
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 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 donor
6 1 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
042F767700000001

> <PUBCHEM_MMFF94_ENERGY>
33.1399

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.868

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18264489481666828644
12716301 132 18268968965226886362
12730499 353 17396987860401678021
13681431 1 17758112983840253437
14251745 187 18341887489690973671
14614273 12 18340782459009272846
14817 1 12570633741121483161
15501101 241 17772479129311381499
16945 1 18341621377653960258
17357779 13 18271230742386717727
20600515 1 17604718905379243703
20711985 344 18334004004267992859
20820808 20 17762618387016622408
21452121 99 18120905392172662297
21501502 16 18337106748751404038
22182313 1 18058713815198180064
23382010 3 18125988374203428772
23419403 2 17489011764801458456
23526113 38 17774714256562917092
23559900 14 18057320588480309414
238 59 17252850669202486157
25 1 17910954638970566668
2748010 2 18124579032340651349
3060560 45 17467625997263695549
3250762 1 18270389508253412739
3286 77 17058936751998733106
68419 9 17532351124238783576
81228 2 18335421274956701641

> <PUBCHEM_SHAPE_MULTIPOLES>
324.37
5.14
3.48
1.46
3.63
1.35
0.54
-1.33
-1.26
-4.42
-0.99
-0.01
0.42
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.441

> <PUBCHEM_SHAPE_VOLUME>
187.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$