69314702
  -OEChem-04262417473D

 38 40  0     1  0  0  0  0  0999 V2000
   -5.9638    0.2860    1.2480 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7273   -2.3811    1.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028   -0.4817    1.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423   -2.3324   -0.2508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -0.8649   -1.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.9606    0.0471 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2876    0.0092   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -0.7766   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    1.4559   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010   -0.3721    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -0.6156   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -0.0896    1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182    2.2278   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    2.0203    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179   -0.5793   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -2.9083    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571   -0.0574    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4238   -0.2977   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549    3.5642   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    3.3565    0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    4.1285    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359   -4.3311   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -0.7836    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -0.2498   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374   -0.1136   -1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -0.3632    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953   -2.8609   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    0.0950    2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    1.8040   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    1.4281    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -0.7645   -2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397   -0.2692   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829    4.1654   -1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215    3.7958    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570    5.1690    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -4.9443    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763   -4.7281    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652   -4.3738   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 28  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69314702

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
38
34
24
7
42
44
28
43
41
25
45
39
22
47
15
26
27
48
12
9
14
46
10
11
37
23
13
19
33
30
2
32
35
29
36
31
4
8
18
17
16
20
3
6
21
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 -0.15
11 0.23
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.57
17 0.18
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.06
26 0.27
27 0.37
28 0.15
29 0.15
3 0.03
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.73
5 -0.57
6 0.48
7 0.14
8 0.01
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 donor
1 4 donor
3 3 5 8 cation
5 3 5 8 10 11 rings
6 10 11 12 15 17 18 rings
6 9 13 14 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0421A88E00000001

> <PUBCHEM_MMFF94_ENERGY>
41.0399

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.629

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17038641592995887202
11640471 11 17844250837668071661
12293681 4 17688868636299457685
12553582 1 18339361838642257950
12633257 1 16951965287655875825
12788726 201 17397821289460625546
13134695 92 18337107869558208830
13140716 1 18122347040900460328
13533116 47 18334868212434980635
13583140 156 18336277829027795955
13878862 14 18262504928442395205
13955234 65 18410298038151514155
14856354 85 15577792399956178640
15420108 30 18129647729858791318
15842332 3 17988632052108351247
17876694 64 17773324439199618099
17980427 23 17560784524929120566
1813 80 18127701417609501774
19765921 60 17842278356614712840
19784866 34 18126848433004487113
21033648 29 17603578643618363997
21041028 32 18265053518188960028
21049683 271 18261409823060440774
21304303 282 17119694785618455342
21344244 78 18271518702574083211
21524375 3 17911800489871863732
21641784 216 17898875456526797470
21731228 192 17829040253954680784
2255824 54 18341896324523344638
22849341 161 18126862507438145259
23419403 2 17825916322756327508
23559900 14 17603311444870345199
25147074 1 17917702552958742079
3091708 16 9359273323758481696
3886686 26 17189218005745705224
394222 165 18129945714088608946
4409770 3 17327178745417895045
474 4 18195807586058491081
49207404 50 17899712437772105161
5104073 3 18338252513736228667
621550 5 17678187005315669767
633830 44 18056769951164261781
7364860 26 18410006654706142146
79837 15 17761202619993534058
81228 2 17541096468449732470
84936 182 18057320797783752776
9981440 41 17979064213091213585

> <PUBCHEM_SHAPE_MULTIPOLES>
433.81
8.83
4.9
1.27
13.42
0.22
0.07
-1.04
-2.44
-9.94
-0.41
0.88
0.11
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
929.884

> <PUBCHEM_SHAPE_VOLUME>
241

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$