132317247
  -OEChem-06192423283D

 23 23  0     0  0  0  0  0  0999 V2000
   -2.6403    0.0116    0.1781 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025    0.4152    1.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -1.1664   -0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -1.4231    0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786   -0.2185   -0.1539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -0.1060   -0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -1.2263   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    0.9086   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394    1.3820   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -0.3527   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872    0.9109    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130    0.8648    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553   -0.1280   -1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -1.6594    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226   -2.0173   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407    1.6321   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    1.4185    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132    1.5324   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    2.2735   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679    1.1447   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    1.8617   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    1.7873    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696   -0.0592    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317247

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 1.1
10 0.62
11 -0.14
12 -0.3
2 -0.65
21 0.15
22 0.15
23 0.15
3 -0.65
4 -0.57
5 -0.51
6 0.1
7 0.22
8 0.22
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
07E3003F00000001

> <PUBCHEM_MMFF94_ENERGY>
21.3444

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.39

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409732845892412782
11062470 55 17748824120334770229
11543360 7 14907890626469405648
12932764 1 18334868172883300535
13214271 11 18334571373547654500
13296908 3 18187086126413648574
14144814 61 18201721747355631032
14325111 11 18410009927101800823
14993402 34 17060050458546091893
15775835 57 18342175561526473885
18186145 218 18200884997600615868
190213 19 17989207049133534508
20279233 1 17240765085780384026
20645477 56 18187644670358677245
20645477 70 18339072675457614766
20711983 171 16558758858004802449
21119208 17 10881670325879311954
23402539 116 18130777980472585476
3248919 1 17489307438718464199
449060 50 18341896333186943668

> <PUBCHEM_SHAPE_MULTIPOLES>
228.21
7.15
1.36
0.84
2.57
0.09
-0.21
-1.61
-0.44
-0.08
0.11
-0.54
-0.1
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
442.154

> <PUBCHEM_SHAPE_VOLUME>
140.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
