132317618
  -OEChem-06192423303D

 30 31  0     0  0  0  0  0  0999 V2000
    1.1268    1.0234    2.1295 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498   -1.4105   -0.2007 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -1.3432   -1.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139    0.2201    0.5777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    1.0724   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    2.5554    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    1.6453   -1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356    2.8347   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299    0.3807   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    0.4129    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   -0.2570   -1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307   -0.9219   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005   -0.1924    0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286   -0.8620   -1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428   -0.8299   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -1.6038    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254   -2.7241    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    3.1251    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195    2.7023    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    1.0594   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    1.9546   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    3.8081   -1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675    2.6820   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    0.4727    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -0.2999   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -0.1673    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -1.3598   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531   -1.1829    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485   -3.2166    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236   -3.1771   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317618

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.19
10 0.19
11 -0.15
12 0.62
13 -0.15
14 -0.15
15 0.19
16 -0.14
17 -0.3
2 -0.19
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.65
5 0.33
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
07E301B200000001

> <PUBCHEM_MMFF94_ENERGY>
38.5031

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18335987553156596167
11322862 65 18121506752282011727
12138202 97 18123178018214122844
12251169 10 16988570151104740575
12363563 72 18263082270272042603
12500047 106 18047184151358561908
12633257 1 17060064786520373195
12714826 92 18271817778353314870
12716301 132 18268976605762670154
13538477 17 17822005355206052717
14252887 29 18120658186829508723
14817 1 17177652027751701385
15501101 241 17845376720305088371
15852999 172 17978783506871418173
15885798 251 18335990856534936715
16752209 62 17896304858206782757
16945 1 18194415397952352373
17357779 13 18270102604896813991
17844478 74 18202562878167198656
18186145 218 7997429255134171915
18534176 82 18269549429993903148
19784866 135 18335143055328084659
20361792 2 18262801903459931527
20645476 183 17753048302327765797
20645477 70 17685491349339304323
20711985 344 18261384521297160841
20871998 22 18265615566552605569
21061003 4 17275103916548118010
21296965 67 18263081166507145335
21452121 199 18262236758350674732
22112679 90 17970090931372855453
23419403 2 15478679015523011695
23493267 7 18055069857548549834
23557571 272 18337376193609231792
23559900 14 18053376605811622258
25 1 17339835275310483612
2748010 2 18058146423947926544
31174 14 17917141827107036760
568465 68 17632861901781741902
576247 118 18337676428944594669
5845 1 18124289835102504717
6049 1 18272362062621662328
6442390 28 17763479317975909345
7364860 26 17762629790571134905
81228 2 18337382765093752245
84936 182 8717181597043612375

> <PUBCHEM_SHAPE_MULTIPOLES>
324.45
5.86
2.78
1.42
1.51
1.12
0.14
-5.58
0.35
-3.14
-0.14
0.49
0.2
0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
682.71

> <PUBCHEM_SHAPE_VOLUME>
183

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
