69229001
  -OEChem-04182421073D

 39 41  0     0  0  0  0  0  0999 V2000
    4.0889   -2.1654    0.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    3.2361   -0.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918    2.0947    1.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    0.4337    0.6519 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678    0.1361    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    1.2613   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    2.2430   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470    1.7048    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   -0.4673    1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149   -1.0314    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    1.2217   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -1.1192    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503    3.5978   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263   -1.0473   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659    0.0607   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201    2.3216    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -0.9763    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -1.8650   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410   -1.5794   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   -2.4680   -1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214   -2.3252   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828   -3.2667    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846    0.0826    2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -1.2507    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -1.8690    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    2.0746   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    3.8737   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    4.3548   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994    3.6519   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879    0.0306   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417   -0.4040    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645   -1.9992   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -1.4694    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -3.0507   -2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -2.7954   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    3.6430   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290   -4.0668    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   -3.6616    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233   -3.0153    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 36  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 15 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  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 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69229001

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
25
23
11
21
19
24
10
15
8
13
3
14
12
4
6
7
16
9
20
2
5
18
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 -0.15
11 -0.15
12 -0.14
13 0.18
14 0.08
15 -0.15
16 0.81
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 0.28
25 0.15
26 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.5
4 0.05
5 -0.15
7 -0.18
8 -0.24
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
3 2 3 16 anion
5 4 5 6 7 8 rings
6 12 17 18 19 20 21 rings
6 5 6 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
042059C900000001

> <PUBCHEM_MMFF94_ENERGY>
62.9532

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.746

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18341899584297760799
11578080 2 17917135182740402657
116883 192 18413389830330416807
11725454 13 14187628970400970891
12293681 160 17478632546634315945
12422481 6 17982198650807890419
12553582 1 18338240469783214682
12715332 25 18050851018015394408
12788726 201 18201172008748031617
13004483 165 18340193124887272186
13083527 12 18125980892723697144
13140716 1 18266182734185088872
13911987 19 17611198434933970828
15042514 8 18120938295716462154
16752209 62 18341321207069784059
16945 1 18118702134295614896
17349148 13 18040988592552164024
17818456 19 17988097620705944953
20291156 8 18342176725615780391
20600515 1 15409231696412499211
20626108 58 17344339206088075831
21634736 98 18338805644286887845
22112679 90 18188761752375628776
221357 26 18262786497907996543
2255824 54 18049159161894138590
23114952 82 17824537710825994557
2334 1 18335713732149054872
23419403 2 17400863964710640280
23598291 2 17913223232433121519
23622692 118 18411413974082428150
238 59 17112679952846686311
25147074 1 18334585612060520704
2748010 2 16750161589023427704
394222 165 16958428319777508704
46194498 28 17535172660539664391
6338986 31 18340200886066989546
7164475 11 18409443661744954254
7471813 234 18340482391187612276
81228 2 18408597054660226017
90525 40 18341905043085285791

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
7.13
4.22
1.19
0.94
1.64
0.03
-6.06
1.2
-0.88
0.41
0.6
-0.15
-1.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
945.049

> <PUBCHEM_SHAPE_VOLUME>
234.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$