56642958
  -OEChem-04242419593D

 47 48  0     1  0  0  0  0  0999 V2000
   -0.6411   -2.6776    0.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    0.5509   -0.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -2.5600   -0.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -3.4893    1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893    2.4459    1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392    0.7442    1.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -1.2071   -1.2349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0346   -2.0707   -0.8042 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3329    0.2170   -0.6314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4661   -1.5050   -0.7005 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2331   -2.1359   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448    1.3061   -1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098   -2.8628    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821   -0.3584    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    2.6090   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -2.3884   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    0.8264   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132   -0.6002    1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559    2.9017    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    3.6817   -0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297    2.0754    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    0.7897    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    1.1209    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113    1.7946   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954    0.7918    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -1.1458   -2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -2.9171   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918    0.2263    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552   -1.2057   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    0.9387   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    1.5351   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -1.8667   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116   -3.1135   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666   -2.2030   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668    0.9422   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -1.5051    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    0.2126    2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -0.7222    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783    3.8874    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    3.3569   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852    4.6233   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    3.8978   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    1.1483   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    2.7315   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765    2.0365   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592    1.0052    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199    0.2991    2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  4 13  2  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642958

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
6
3
8
9
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.43
10 0.42
11 -0.12
12 0.14
13 0.71
14 -0.28
15 -0.28
16 -0.3
17 -0.14
18 0.14
19 -0.14
2 -0.43
20 0.14
21 0.54
22 0.71
23 -0.12
24 0.14
25 -0.3
3 -0.68
32 0.15
33 0.15
34 0.4
35 0.15
39 0.15
4 -0.57
46 0.15
47 0.15
5 -0.57
6 -0.57
7 0.14
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 7 8 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
13

> <PUBCHEM_CONFORMER_ID>
03604D8E00000001

> <PUBCHEM_MMFF94_ENERGY>
83.2815

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18265910067811736353
10863032 1 18202003183698715463
1100329 8 18053949446293867938
12422481 6 17979325627130688418
12633257 1 18051686655399961729
12788726 201 18052831526330863924
13140716 1 18265340512510096651
13965767 371 17698482938008657075
14142880 1 18270103708392464433
14178342 30 18412270536289347721
14223421 5 18267583507345114332
15420108 30 18200871769380958015
16945 1 18194979649465487423
192875 21 18052246594924336175
19591789 44 18410576141815962150
20600515 1 16899553805852846208
20691752 17 18041569018379222943
20905425 154 18343866601925794535
2334 1 18410299103303143527
23419403 2 17553253952869433630
238 59 17400335877259819077
2748010 2 18338530625062397519
3052486 1 18336840778437729884
350125 39 18195815059306763724
35225 105 17916279771251960064
3524813 1 17979365161391634301
5265222 85 18128256878421320716
81228 2 17979891003350045900
9862522 239 18200007600507362898

> <PUBCHEM_SHAPE_MULTIPOLES>
479.27
6.12
4.52
1.49
3.26
0.41
-0.32
-2.4
-2
-0.68
0.4
0.35
-0.02
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1000

> <PUBCHEM_SHAPE_VOLUME>
270.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$