9834513
 OpenBabel05082101313D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.3125   -2.0114    1.1022 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039   -1.7977   -0.1118 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746   -2.0602   -1.0675 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -1.3298   -0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    0.3321    0.8170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    2.8333   -0.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    0.2321   -1.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944    0.0568   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    0.6115    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935   -1.4234   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -0.2091    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055    0.8887   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147    1.9930    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918    2.2577   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328   -0.3493    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364   -0.0242   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155    0.4988   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    2.5083    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    1.2365    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250    2.9498   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   -1.4288    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6602   -0.0307    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 16  3  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9834513

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
11
10
8
3
5
9
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.34
10 1.16
11 0.54
12 -0.15
13 0.16
14 0.16
15 0.5
16 0.36
17 0.15
18 0.15
19 0.37
2 -0.34
20 0.15
3 -0.34
4 -0.57
5 -0.73
6 -0.62
7 -0.56
8 -0.14
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
6 6 8 9 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0096101100000007

>  <PUBCHEM_MMFF94_ENERGY>
32.1527

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18339353055069478004
12173636 292 18337945684824023828
12186901 62 18341621399566562518
13024252 1 17458062660052700499
13380535 21 18270122288484147610
13380535 76 18197487424807939935
15669948 3 18409158892580912730
16945 1 18340474587121343433
20325693 3 18340498793862784140
20510252 161 18342174483695372384
20645476 183 17895198766024386464
20871998 184 18343017800550308935
20871999 31 18335415781308453765
21029758 27 18262806297147976815
21501502 16 18265606594308291794
21524375 3 18051399674291163769
22094290 60 18411704309407430070
2334 1 18122616421080570921
23402539 116 18341878685356124861
23419403 2 14472686405076773391
23557571 272 18343028822022167324
23559900 14 18200871778566887592
23598291 2 17895748483880044266
23598294 1 18336255786701446690
2748010 2 18124577919817780953
4175511 318 18114736045182179636
58051976 100 18336829668064184094
6049 1 17917424363389250936
6333449 129 18342170038288240993
7097593 13 17682376084746618570
77492 1 17748822995448925640
81228 2 18337098038441521129

>  <PUBCHEM_SHAPE_MULTIPOLES>
286.64
6.23
2.51
0.85
8.83
0.26
0.03
0.56
-0.89
-2.77
-0.11
0.45
-0.2
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
605.048

>  <PUBCHEM_SHAPE_VOLUME>
158.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
