62872655
  -OEChem-04182423123D

 40 41  0     0  0  0  0  0  0999 V2000
   -5.8208    0.6297    0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228   -2.4268    0.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -0.1706   -0.1362 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    1.2022    0.1385 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123   -1.1363   -0.3089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135    0.0457   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535    1.2838   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367   -1.2769   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337    1.4800   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537   -0.9961    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -1.3524    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740    0.4383   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339   -0.7997    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707   -0.0441   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774    2.4173   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943   -0.0609    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    2.4072    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -2.4225   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -2.3001   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047    3.5606    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6207   -0.4782    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    0.6198   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660    2.4406   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188   -1.9809    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293   -1.6499    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    0.8277    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    2.6795   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252    2.1577   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    3.3186   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    2.6537   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    2.3184    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5333    1.2002    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -3.3897   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524   -3.1634   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740    4.4879    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    3.7122   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368    3.3735    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6647   -0.1491    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4013   -0.7720    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5347   -1.3177   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 14  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62872655

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.15
11 0.54
12 0.08
13 -0.15
14 0.41
15 0.14
16 -0.15
17 0.37
18 -0.15
19 0.16
2 -0.57
21 0.28
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.55
32 0.4
33 0.15
34 0.15
4 -0.87
5 -0.62
6 0.12
7 -0.14
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03BF5C4F00000001

> <PUBCHEM_MMFF94_ENERGY>
78.3841

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17896050857582106898
10411042 1 17980484465163205390
10608611 8 18409165494114653022
12403259 226 17972876960856904646
12403259 415 18187642475092169549
12730499 353 18411426128554844450
12769317 202 18200868591274464568
13081056 2 18409449150444094230
13402501 40 18409164446053384344
13955234 65 18411417285354592186
14528608 73 18341612637448416615
14790565 3 18341336579011177993
15196674 1 18336828585378815637
15961568 22 17968098659554049548
16120349 18 18341894083426200401
17844677 252 18270407092108082889
20645477 70 18128820750653870950
21267235 1 18337681801827804447
21315763 129 18338515222908805452
21315764 268 18334288738950788372
21365058 113 17914918447746025542
21623110 236 18412832391147590681
21652331 79 18408322168221278325
221357 26 18340772529334872550
23227448 37 18341046440578834398
23402539 116 18335417925241173375
23557571 272 17458627757442284573
23559900 14 18266171730141571298
239999 70 18271811177189547694
245318 6 17389956887015769420
3246875 12 18194962074316634017
34797466 226 17846226570116428125
350125 39 18409168784117487700
3545911 37 18408045091380911974
4214541 1 18265335001950732087
46194498 28 18129952182847226262
474 4 18341611546996104872
5104073 3 18261958436402283929
5281201 14 18270122292937481182
5312625 73 18411136935342307747
7808743 9 17977942716322940480

> <PUBCHEM_SHAPE_MULTIPOLES>
405.49
13.26
3.2
0.73
9.08
1.58
0.03
3.6
-1.4
-5.25
-0.07
0.04
0.13
1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.702

> <PUBCHEM_SHAPE_VOLUME>
227.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$