44350018
  -OEChem-05092402313D

 35 35  0     0  0  0  0  0  0999 V2000
    1.1498   -2.6074   -0.9500 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    0.0507   -0.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    2.4092    0.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049   -0.0002    0.7987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047    0.2127   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929    0.2802   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470   -0.9879   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    1.3510   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794    0.0881   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450   -1.0501   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    1.2888    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -0.0444    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -0.2798    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246   -0.2842    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -3.6819    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    3.2553   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    1.2789   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   -0.4132   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -1.8665   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    2.2888    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137    0.6667    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475   -1.0435    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.4631    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -1.2654    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6025    0.9331    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037   -0.1617    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438   -1.0147    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    0.6942    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992   -0.5286    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294   -4.6563    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -3.8307    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -3.2494    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    4.0991   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    3.6415   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848    2.7146   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44350018

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.33
10 0.1
11 0.08
12 0.27
13 0.28
15 0.23
16 0.28
19 0.15
2 -0.36
20 0.15
25 0.36
26 0.36
3 -0.36
4 -0.99
5 -0.14
6 0.14
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
02A4BA4200000001

> <PUBCHEM_MMFF94_ENERGY>
51.0801

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18270954756404610904
12251169 10 18411981377663234131
12633257 1 18262535761716675091
12644460 14 18188496894527678896
13140716 1 18269270334523649723
13380536 305 18340218486711255988
14178342 30 18197784297343140617
14252887 29 18340774732373747843
14790565 3 18339656597916079964
15209294 21 17489587822963301609
15490181 8 18198340864890712158
16945 1 18412824677106310421
18785283 64 18262530315371472133
193761 8 17834104626155650750
20028762 73 18129098012547635559
20511035 2 17841140362449353180
20645476 183 18120098535295049684
20645477 70 18335136523241554575
20671657 1 18121215643462222988
20739085 24 17983598324429913739
20871998 22 18267028258468449783
21029758 27 18333166159391684900
21501502 16 18123747827245899623
21637258 2 16009017398029186466
22182313 1 18126000460183215269
22224240 67 18271800241986183603
2334 1 17980473782824276453
23558518 356 17980750859623139806
25147074 1 18054220196615590333
2748010 2 17981603771434580949
43471831 8 18193546779999222538
465052 167 18113624503593607163
568465 68 18339938094298328299
58807428 26 18270384053930264490
589210 1 17833261305121842974
81228 2 17187837061683727709

> <PUBCHEM_SHAPE_MULTIPOLES>
316.4
6.56
3.34
1.02
5.09
0.85
0.07
-0.21
3.34
-2.2
-0.68
-0.13
0.14
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.608

> <PUBCHEM_SHAPE_VOLUME>
194.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$