65028
  -OEChem-06131101143D

 50 50  0     1  0  0  0  0  0999 V2000
    1.4386   -0.8054   -0.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579   -0.0459   -0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710   -1.7491    1.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145    1.4654   -1.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    2.0332    0.2911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874    3.5639    0.1757 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    1.4047   -0.0256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5544    2.1682    0.6189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6391   -0.0684    0.4305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8970    1.5028    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -0.6985    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    0.0133    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870   -1.8970    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -1.4103    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -3.0347   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255   -0.7144    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729    2.0060   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988   -2.5157    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -3.5565   -1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1510    2.7559    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3615   -0.6371   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2811    0.2196   -1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    1.4337   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265    2.1654    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -0.1085    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769    1.9282    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718    1.7358   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650   -1.7761    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819   -2.2960    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    2.4647    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842    4.0242    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    4.0604    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -0.5844    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -0.9952   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -2.6833   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082   -3.8817   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -3.0213    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0591   -2.0873    1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -3.2592    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -4.3802   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -2.7742   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -3.9294   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238    2.3442    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    2.6594   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    3.8143    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7473   -0.6975    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001   -1.6450   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3378    1.2362   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985    0.3041   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2888   -0.2039   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 20  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 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65028

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.14
11 -0.29
12 -0.12
13 0.28
16 0.71
17 0.57
2 -0.43
20 0.06
21 0.28
28 0.15
3 -0.57
30 0.37
31 0.36
32 0.36
4 -0.57
5 -0.73
6 -0.99
7 0.3
8 0.27
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 18 hydrophobe
1 19 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000FE0400000001

> <PUBCHEM_MMFF94_ENERGY>
27.7101

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17967526861403158454
10906281 52 18339065081907624827
1100329 8 18051692445137962393
11578080 2 17131280189538048020
116883 192 18265331901137299093
12553582 1 18265312062594142979
12730499 353 18267579114237109787
13083527 12 18338242660337374176
13140716 1 18340476880728935977
14178342 30 17974007550736256754
14790565 3 18121769530940132993
15081414 286 18343860001294673245
18222031 100 18335702805773800906
19591789 44 17617087015021026651
20600515 1 17547883074848920048
20642791 13 18120381118272926779
20645477 70 18411136931364189351
20905425 154 18338221739726060596
21285901 2 18131078138704896053
21501502 16 18338506547091224736
23184049 29 18268702999350804800
23366157 5 18059845191146035808
23419403 2 17916327055021519686
23557571 272 17902793295265745074
23558518 356 18199460133436816368
23559900 14 18343305872470374386
23622692 118 18337955717756805208
25147074 1 18337661027023631617
2871803 45 18335973186528161388
3004659 81 18272654575447850651
3060560 45 18262233292307039140
34934 24 18337111142434051225
4072396 5 18340782433329432456
5104073 3 18341885295569224409
5283173 99 18129675238987562157
6025842 7 18408042892700548023
7164475 11 18263923409515328249
7364860 26 18409158931362225306
81228 2 17833538377387992410
9709674 26 18265889336279385595
9925002 15 17899443933871435038

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
9.58
4.16
1.15
7.71
-2.29
1.91
-2.41
-6.18
-0.34
0.55
-2.15
22.34
-4.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
829.666

> <PUBCHEM_SHAPE_VOLUME>
248.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
255

$$$$

