5375215
 OpenBabel05082101313D

 37 37  0  0  1  0  0  0  0  0999 V2000
    4.3910   -0.1228   -1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -0.9180    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -0.3152    0.2377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8866    1.0148   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    0.1783    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    2.0334    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    1.5032    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556   -1.5733   -1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -2.0192    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -1.2378   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -0.2990    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    2.6208    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    0.3061   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -0.2316   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918   -0.9397    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -0.1062    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    1.4134   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333    0.8763   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    2.4117    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    2.8868   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -0.8530   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -1.9911   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560   -2.4047   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -2.7398    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -2.6126    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -1.5850    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212   -1.4111   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -2.2060    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578   -0.7810    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -1.1525    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    2.3242    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    3.4277    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    3.0458   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    1.1135   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -0.9109    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376   -0.4367    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -1.9835    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  1  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  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
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5375215

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
11 -0.15
12 0.14
13 -0.14
14 0.49
15 0.06
2 0.14
30 0.15
34 0.15
5 -0.14
6 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
005204EF00000009

>  <PUBCHEM_MMFF94_ENERGY>
42.6654

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18263350430602034067
10130415 120 18408887368790245354
10989021 7 18269836569879489801
11132069 177 18342176605356644137
11578080 2 17534025736715569340
11680986 33 18049725419098939489
12032990 46 18342461456061383967
12423570 1 9689771001525329715
13024252 1 17749112192644991555
14115302 16 17823142374588039527
14614273 12 18044371626326810869
14911166 2 18410846651788768869
15669948 3 18411417306776271494
16752209 62 18335409141289007595
16945 1 18341041982708592979
20279233 1 17561076987154964718
20510252 161 18343303626329085624
20645476 183 17895202086012987878
20871998 184 18201438047390721413
20871999 31 18408887330019787581
21029758 11 18341890822691421809
21029758 27 18334867146797651341
21296965 67 18341894129531136753
21501502 16 18197219354746309717
23402539 116 18341603802674230559
23419403 2 14688578777381404367
23557571 272 18059025998578763684
23559900 14 18270396084702696792
2748010 2 17903917004506735907
3286 77 16987996236616420211
4175511 318 18188767249696501173
43471831 8 18263077721622257451
474 4 17169283731190134364
559249 180 18192149288136143062
7364860 26 18056196019042858760
77492 1 17822292332251946128
81228 2 18269849631223261864
8809292 202 18334861670440003579

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
6.53
2.27
1.01
5.5
1.03
-0.08
-1.96
-0.7
-1.17
0.34
0.32
-0.39
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
605.332

>  <PUBCHEM_SHAPE_VOLUME>
180

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
