5375218
 OpenBabel05082101313D

 37 37  0  0  0  0  0  0  0  0999 V2000
    3.8344    1.0132   -1.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528   -1.1503   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270   -0.8252    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649    0.5291   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    0.0663    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    1.6264    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122    1.3138    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -1.5727   -1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -2.3636    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999   -0.2092    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848    2.5448    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589    0.6116   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126    0.2776   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955   -1.0236    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005   -0.8382    1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2521   -0.8299    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987   -1.6014   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6140    0.7118   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064    0.5529   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191    1.8250    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700    2.5462   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252   -0.7419   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -1.9294   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -2.3880   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152   -3.1513    0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -2.8215    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -2.0786    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986   -1.0905    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    3.1275   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744    2.3254    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    3.1887    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    1.4947   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220   -1.3514   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -1.8443   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -0.0633    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762   -1.7713    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101   -0.5375    2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  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 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  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>
5375218

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.15
11 0.14
12 -0.14
13 0.49
14 0.06
2 0.14
28 0.15
32 0.15
5 -0.14
6 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 15 hydrophobe
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>
0

>  <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>
005204F20000000A

>  <PUBCHEM_MMFF94_ENERGY>
37.2347

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18336537244698890715
10130415 120 18409448106735275888
11132069 177 18200592493169228433
11578080 2 17825634924773426404
12553582 1 18126565849657396606
12592029 89 18116156558776626531
12670545 47 17203602714111944824
12932764 1 17846218894978390174
13024252 1 17968381234031188031
13083527 12 16838495738739066398
13538477 17 18333734615434676602
14144814 61 18335425655617517632
15669948 3 18342177795130975182
16752209 62 18340200778550414833
16945 1 18060699490031648133
17846911 113 18200592497501138449
17977361 122 18189884345121028890
18186145 218 17530962480008281614
20279233 1 17132111338613646950
20510252 161 18272095958842365161
20645476 183 18041857189030606767
20871998 184 18202292406865032687
21524375 3 18125722279736700369
232386 152 18411414021083961986
23402539 116 18130775725403752013
23419403 2 15763522917267145383
23463225 33 18262518096141821290
23557571 272 17774714359673670586
23559900 14 18272934886994832908
23598291 2 18042979683513699708
23598294 1 18412834602780999626
2748010 2 17908981355217265801
3312278 4 18262529220128158474
34934 24 18340205297119975172
43471831 8 18192711150951148851
53812654 25 18342168964467282709
5706482 22 18340199675128935235
69090 78 17989197119148099351
74978 22 18259988201559083750
77492 1 18186522085786421448
81228 2 18129676200632845184
9709674 26 18341341023980777478

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
6.48
2.25
1.15
4.89
0.27
-0.06
-0.25
0.15
-1.18
0.34
0.62
-0.32
-0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
603.811

>  <PUBCHEM_SHAPE_VOLUME>
180.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
