16220111
  -OEChem-10091910173D

 44 46  0     1  0  0  0  0  0999 V2000
   -3.4914    0.2462   -1.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    0.7060    0.3107 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3624   -0.3894   -0.7207 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9092   -1.7608   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427   -1.3285    1.0338 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6913   -0.0972    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    1.6945    0.3949 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8499   -0.1327   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    1.3125   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487    1.3826   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -0.8968    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    0.3336    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -2.6092   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620   -2.6198    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    3.1751    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099   -1.9296    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    0.8359   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    2.0778    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.2046   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262   -2.0998    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002    0.4524    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308   -0.3819    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    1.4438    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776   -0.4991   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896   -0.5828   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    1.6875   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    2.1688    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    1.7171   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    1.8584   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448   -2.8854   -2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -3.5356   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899   -2.0756   -1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679   -2.9032   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -2.1118    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   -3.5474    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    3.5267   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824    3.3807    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    3.7709    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -2.8281    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -1.5701    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -2.2127    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845    2.9503   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598    2.1989    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356    1.9889    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  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
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16220111

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
11 -0.28
12 -0.12
16 0.14
17 0.49
18 0.06
5 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 4 13 14 hydrophobe
5 2 3 7 8 10 rings
8 2 3 4 5 6 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
8

> <PUBCHEM_CONFORMER_ID>
00F77FCF00000001

> <PUBCHEM_MMFF94_ENERGY>
71.4704

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.348

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18261117365456734414
10871710 139 15742480759787754036
10948715 1 18335144206257695140
10967382 1 18265901263155250448
116883 192 17334498207277181382
12138202 97 18122627412276245996
12423570 1 16832927356747705114
12730499 353 18409172125802445497
13134695 92 18048293584102432750
13140716 1 18337956791303684696
13380535 21 18261685804578514827
13464514 151 18337962168628930788
13897977 150 18408888438311091381
14648413 74 18410294679396969307
14817 1 16464977972361316050
15490181 7 18196652015278153234
16945 1 18409736127342372498
18186145 218 18058466441876567096
19868273 325 16824466103655055520
20510252 161 18051418666789859121
20511035 2 18269538499096568955
21041028 32 17834127346369538753
21501502 16 18335702719705357691
21524375 3 18261664969370622732
21947302 44 18335981982662933167
22112679 90 17767411179761031992
22802520 49 18410020918176266859
2334 1 18193842771416598488
23402539 116 17617365191558208586
23419403 2 17030557051405356168
23559900 14 18340782511582966092
238 59 18270950332535483679
25 1 18336273348780651460
2748010 2 18265339593028301712
3060560 45 18341038675140943293
5845 1 16964358037345473804
7364860 26 18339635633879235280
7832392 63 18127693717007355217
81228 2 17044857681830479042

> <PUBCHEM_SHAPE_MULTIPOLES>
364.56
4.72
3.18
1.2
2.85
0.01
-0.02
2.1
1.15
-0.98
-0.2
-0.02
-0.28
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.143

> <PUBCHEM_SHAPE_VOLUME>
208.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$