10219851
 OpenBabel05082101313D

 38 38  0  0  1  0  0  0  0  0999 V2000
    1.0921    0.6884    0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    1.2572   -0.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -1.2253    0.4821 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0242    0.2418    0.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5304   -1.7012   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    0.6689   -0.4061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1882    1.1484    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350   -0.7914   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -2.1375    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    1.5656   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -2.1527   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -1.6884    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580    2.0266    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    2.0995   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -1.2971    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826    0.2841   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -2.7258   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -1.7098   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    0.7337   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926    2.1732    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    1.2090    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752   -1.1414   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -0.8713    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426   -3.1582    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030    2.6036   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878    1.2397   -0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928    1.5455    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915   -2.7811   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -2.6043   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -1.1732   -1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863   -0.8890    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186   -2.5301    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -1.4248    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    2.7560    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    2.2552    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    3.1246   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    1.8659   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    1.3559   -1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  7  1  0  0  0  0
  4 16  1  6  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  6  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 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10219851

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
13 0.28
14 0.28
2 -0.68
38 0.4
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
009BF14B0000000A

>  <PUBCHEM_MMFF94_ENERGY>
40.6997

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410851096620893076
12202030 40 14404330845235648165
12524768 44 17769362838680979659
12644460 14 18262814964434347649
12696612 119 18337380548484231459
12716758 59 17907582776173741632
13380535 21 18410864265396713649
13380536 305 18193564372031792351
14120999 15 17836382453112492502
14181834 199 18267844130245033959
14648413 74 18337107874190701579
15219459 52 18268711597859312131
15490181 7 18054216906485908088
15775835 57 18335143128110400284
16945 1 18047478820427508363
17134986 127 18335418014713059965
17990270 104 18341887442494137491
193761 8 18410848893566602795
20233049 118 17465091644589280909
20510252 161 17908990151152435633
20511035 2 18269534148305111258
20645476 183 17317598026695838488
20671657 1 18411695457211074113
21501502 16 18410005542409826299
21524375 3 18264202685136006288
22802520 49 17549273974290354384
2334 1 18410849993178184491
23419403 2 17252650772227661250
23552423 10 18336256882208302499
23559900 14 15104077138696423679
2748010 2 17186427483640356483
3071541 158 18119523241531642701
3071541 250 18126577712525236413
528862 383 18335419032508947880
57177213 63 18189052165020987263
7364860 26 18343297037659219201
81228 2 17043729586999994003

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.35
2.93
1.03
2.73
0.05
0.1
1.56
0.56
-1.61
0.33
-0.61
-0.1
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
537.83

>  <PUBCHEM_SHAPE_VOLUME>
167

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
