2738240
  -OEChem-09192618423D

 35 37  0     0  0  0  0  0  0999 V2000
   -1.5100   -3.4335   -0.4780 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -0.1633    0.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602    1.9015   -0.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225   -0.6367   -0.0974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060   -1.7642   -0.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    0.2996    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810   -0.4088    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -0.2738   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043   -1.9447   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838    1.6655    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142    0.1922    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327    0.9786   -0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -1.1647    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229    2.3017    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    0.4425   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1260    1.5735    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    1.3357   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -0.8076    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    0.8146   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905    0.1377    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506   -1.0458    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3064   -2.4939   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968    2.2705    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0358   -0.3775    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579    1.6637   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -2.1100    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9567    3.3737    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0720    2.0933    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    2.3043   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930   -1.5231    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4179    0.3366   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    1.0227    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9263   -0.8496    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5199   -1.2685    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -1.9431    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2738240

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
23
13
5
15
14
7
4
11
17
18
12
22
6
8
9
19
3
20
2
10
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.38
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 0.63
2 -0.43
20 0.28
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.29
5 -0.55
6 0.12
7 0.12
8 0.12
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 5 donor
5 4 5 6 7 9 rings
6 6 7 10 11 14 16 rings
6 8 12 13 15 17 18 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>
2

> <PUBCHEM_CONFORMER_ID>
0029C84000000001

> <PUBCHEM_MMFF94_ENERGY>
89.2426

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.543

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18271793662554930034
10411042 1 17836644494133329079
10595046 47 18192713565112672052
11045977 3 17989199378617466936
11089746 13 18059847368267245424
11315181 36 18334294292343638312
11405975 8 18410572933512269768
11524674 6 17561359570186220534
12107183 9 18336546011017253352
12236239 1 18187085069978398192
12390115 104 18129682811188848393
12500047 106 18272086119256750019
12616971 3 17822010930469053660
12838862 33 18339063905741167849
13073987 5 18263646332821979480
13167823 11 18334855065244571298
13533116 47 14764358085826354356
13583140 156 17275098466340387166
13760787 5 17240485836192675916
14251718 22 8574709113978382296
14251764 18 18261109682588241464
14420673 8 18336829693718268018
15042514 8 18194125338101382147
15131766 46 16372996557402063685
15196674 1 18336548317077061444
15348495 7 18059000792233296800
17492 89 17974853070704032162
1813 80 17023191479125203438
19141452 34 18409728469917122974
19489759 90 17989485220990237857
20510252 161 18201446848538535129
20554085 129 17702365283237831875
20645477 56 18342178864699131441
21033648 29 17417796371090351522
21065198 57 18269554004381895696
21267235 1 18335146409512763707
21421861 104 17896310325811278258
23402539 116 18272365395510827437
23522609 53 17896907412333859116
23559900 14 18131075879372671942
3004659 81 18335146384829396796
335352 9 18408885131460424556
34797466 226 17489038170429588812
3545911 37 18412827967035506025
404807 14 16763121571399286310
4073 2 18042408096829354962
4214541 1 18411138047601836812
474 4 17749397021717165789
5104073 3 18336548321525068712
5364581 5 17913189134904505088
5385378 56 18198634228964424635
559249 180 18408600349237907602
59755656 215 18200318719680868030
633830 44 17458344199696539664
7226269 152 18060700563515328192
9965369 4 18409445852251953032
9981440 41 18338805524782145619

> <PUBCHEM_SHAPE_MULTIPOLES>
414.32
13.38
2.62
0.75
16.8
1.65
0.01
-2.85
-2.91
-2.49
0.29
0.27
-0.03
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
891.85

> <PUBCHEM_SHAPE_VOLUME>
230.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$