65624
  -OEChem-04272401183D

 44 46  0     0  0  0  0  0  0999 V2000
   -2.4191    1.7829    1.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -0.0979    0.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -0.6935   -0.4339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7768   -1.8157   -0.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -0.9753    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -0.0003   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983    1.4245   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633   -0.9199   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310    2.0314    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -0.7088   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    1.2371    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207   -1.3088   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271    2.1635   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406    3.3831    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171    3.5117   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    4.1205    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7500   -1.7959   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235   -1.4477    1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851   -2.0101    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -1.1633   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170   -2.5693    1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -1.7226    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817   -2.4256    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553   -1.9940    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -0.6299    1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092    0.1126   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -1.2240   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -0.0499   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -1.5215   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593    1.7324   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327    3.8780    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945    4.0872   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    5.1696    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5564   -2.5134   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2773   -2.0978   -2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1950   -0.8039   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6806   -0.3830    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086   -1.7096    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3511   -2.0180    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -2.1681    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330   -0.6188   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -3.1221    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9770   -1.6111   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073   -2.8625    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65624

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.2
11 0.54
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.27
18 0.27
19 -0.15
2 -0.3
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.51
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.81
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 0.3
6 0.3
7 0.09
8 0.27
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 4 cation
6 12 19 20 21 22 23 rings
6 2 3 6 7 9 11 rings
6 7 9 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0001005800000005

> <PUBCHEM_MMFF94_ENERGY>
68.139

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18411985741033866126
1100329 8 18338242535989655337
11265709 11 18411421683005152123
11552529 35 17832700180719647650
11578080 2 17821720607717769948
12160290 23 17613745633617897869
12553582 1 18265916686330296706
12730499 353 17977390761416815647
12788726 201 18047769108503017808
13004483 165 18265880381072106898
13083527 12 18343016717986532740
13140716 1 18269841929961966496
13540713 5 18199488665400429217
13955234 65 18122908887221230393
14081887 123 18123182403866011202
14178342 30 17986122803006260463
14787075 74 18261689129405363604
15042514 8 18123194497929498381
15927050 60 17763749089324246966
16992727 255 17683225990118655325
1813 80 18272651238089762159
18222031 100 18343581836993819526
18393751 57 18126819786448362218
18681886 176 16413528937211763485
19026451 147 18410008870819888514
20369508 70 18335419110061478663
20567600 70 18335700602123236530
20600515 1 18056769719072711448
20832881 197 18260829281015972339
21304303 282 17327146885456274733
2132832 1 18202285810217486745
21421861 104 18269853032926732257
21452121 199 18413387643997241480
23366157 5 18191034588934283301
23419403 2 17913737653166346369
23559900 14 17750233767683499103
25147074 1 18270420346519843105
392239 28 18334859369202384832
4058900 60 17831315151987082533
5104073 3 18200329835225120011
56616090 89 18201148888981431259
59554788 191 18342455911817839445
7471813 234 18342734139498574271
8863177 126 17970644098003265315
90316 7 18122069697872257552
9841814 1 18339932600892828895

> <PUBCHEM_SHAPE_MULTIPOLES>
452.52
9.75
4.62
1.26
10.07
5.23
0.03
-12.57
0.08
-2.57
-0.92
0.05
-0.45
-1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
971.714

> <PUBCHEM_SHAPE_VOLUME>
250.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$