70438211
  -OEChem-04252417193D

 35 36  0     1  0  0  0  0  0999 V2000
    0.2359   -2.2941   -0.0683 S   0  0  2  0  0  0  0  0  0  0  0  0
    0.6037   -2.4330    1.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275    1.8267    1.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    1.5089    0.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    0.8543    0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210    1.9972   -0.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.3672   -0.0978 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560   -0.6898   -0.6338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4395   -1.4035   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -0.0450    0.1484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1441    0.0312    0.3457 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1578    0.9528    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741    0.5691   -0.5908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9374   -1.4950   -1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180   -2.1257    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690    1.0825   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784   -0.4960   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225    1.7923   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -0.6324   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -0.6712    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416    0.0949    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    1.1174   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -1.0654   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   -0.9702   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -2.5382   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -2.0886    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188   -1.6851    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -3.1838    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -1.0118   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178   -0.0405   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -1.2427   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741    1.8945   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2788    1.4992    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177    1.7721   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681    2.7980    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70438211

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
15
34
28
22
6
21
14
35
7
31
20
3
17
9
25
11
4
29
16
27
13
18
26
36
2
8
32
5
12
24
19
10
30
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.13
10 0.05
11 0.36
12 0.58
13 0.28
16 0.66
18 0.28
2 -0.5
3 -0.57
32 0.4
4 -0.68
5 -0.43
6 -0.57
7 -0.59
8 0.4
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 6 acceptor
3 9 14 15 hydrophobe
4 7 8 10 12 rings
7 1 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0432CD4300000001

> <PUBCHEM_MMFF94_ENERGY>
39.9612

> <PUBCHEM_FEATURE_SELFOVERLAP>
44.213

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18340477890352555846
10608611 8 18270680999526608216
10922049 32 18335992981947473711
10948715 1 18410858715913877807
11206711 2 18341043124742710646
12173636 292 18260832630636516380
12592029 89 17969789579419147090
12644460 14 18045227041866899659
12716301 132 18338504356820901840
13140716 1 18411409644201454224
13380535 21 18337114475350005795
13380535 76 18410856512653937063
13464514 151 18198630934217943633
14123255 52 18335699403853468173
14251745 187 18340760541764651056
14911166 2 18131071493741609604
15219456 202 18130230453598861804
15775835 57 18411418371743427629
16945 1 18261947445058694247
18186145 218 18334293171884487188
19049666 15 18341613784626716738
20510252 161 18268155420979678642
20588541 1 18340492170770148749
20602899 9 16487253270918730023
20645477 56 18409730681667245612
20871999 31 18337681922434658900
21501502 16 18337097987123693179
21524375 3 18339641131701027383
22344851 341 18335146336625277666
22802520 49 18125160691213695082
2334 1 18196083576256437329
23402539 116 18194676197030626103
23419403 2 15050301635804585911
23526113 38 18059858346403763352
23557571 272 18196668491189737804
23558518 356 18121770901002239888
23559900 14 18273217487585161028
238 59 17832673826462917797
25 1 18341894030820657549
2748010 2 18197486531629062569
276578 36 18263365802405673617
298252 57 18060138700199207775
5255222 1 18338505353364245985
53812653 166 18413387622574853713
58051976 100 18334862710244017454
7364860 26 18122344575505076806
81228 2 17977370956715783619
81539 233 18042687208793330591

> <PUBCHEM_SHAPE_MULTIPOLES>
339.95
6.45
2.58
1.15
2.58
0.72
0.01
-3.18
1.31
-1.39
-0.42
0.04
0.25
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
687.163

> <PUBCHEM_SHAPE_VOLUME>
202

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$