62101310
  -OEChem-04252401473D

 41 42  0     0  0  0  0  0  0999 V2000
    2.0930    0.4187   -1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    1.4680    2.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746    1.2984    0.7339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -0.5584    1.7218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    0.4541   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880    2.6269    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669    0.8353    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -0.4843    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -0.4439    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -0.6500   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    0.5508   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156    3.6932    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842   -1.5913    1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -1.2453   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -0.2507   -2.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783   -1.9227   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -1.1487   -1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256   -2.8640    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228   -3.0298    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881    0.6792   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    2.1647   -1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825    2.5906    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    2.8670    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    1.2461   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    4.6790    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    3.5141   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    3.7195    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281   -1.4759    2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571   -1.9496   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -0.1757   -3.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919   -2.0692   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654   -1.7729   -2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -3.7257    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   -4.0210   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135   -1.2159    2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    0.0208    2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389    0.3601   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687    0.1271   -2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    2.5095   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    2.7296   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552    2.3997   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  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 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62101310

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
25
58
17
39
59
32
34
33
38
20
14
47
50
13
16
41
12
35
36
30
21
43
53
27
29
45
51
55
24
56
37
8
40
15
48
19
18
42
23
26
2
31
54
28
3
57
9
11
52
10
22
7
49
5
6
4
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.08
11 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.28
24 0.15
28 0.15
29 0.15
3 -0.48
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.4
36 0.4
4 -0.9
5 0.12
6 0.3
7 0.54
8 0.09
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 4 cation
1 4 donor
6 5 9 11 14 15 17 rings
6 8 10 13 16 18 19 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>
1

> <PUBCHEM_CONFORMER_ID>
03B3973E00000001

> <PUBCHEM_MMFF94_ENERGY>
96.6571

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17616214054940337104
12035758 1 17691136245850498920
13149001 5 17690276431910516012
15420108 30 11532689009402848913
16752209 62 17695891247315287565
16945 1 18341336668735713402
17349148 13 18411989044755149838
17492 54 16230574677653168119
17980427 23 16811458567492259732
18981168 100 12181269838538045239
20645476 183 17690290308854631089
20691752 17 18200023092164483128
21330990 113 15528577378252734005
21731516 1 17988631970097770743
22907989 373 17614607951967029748
23402539 116 18340777034887720700
23419403 2 17257950710289151780
23598288 3 17984709913189234443
23598291 2 17905623102881807652
23728640 28 16977846313789019299
238 59 17973978924826805839
34934 24 18272660030119912585
5845 1 16818614352759243786
7832392 63 17758971320179857202
81228 2 17769340900367684233
90525 40 17767130804311688575

> <PUBCHEM_SHAPE_MULTIPOLES>
410.47
4.91
3.48
2.11
0.68
1.19
-0.32
-0.15
-2.67
1.31
0.87
-0.58
0.08
-1.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
865.603

> <PUBCHEM_SHAPE_VOLUME>
229.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$