6437468
 OpenBabel05082101313D

 37 37  0  0  1  0  0  0  0  0999 V2000
    4.3141   -0.1937    1.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692    1.2374   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -0.0068   -0.9552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8638    0.9346    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -1.3099   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -0.3218    2.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.1561   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    1.5588    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    2.5024   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -1.4288    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555   -2.4598   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -0.4427   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -0.0840   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    0.6289   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -0.4585    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    0.1413   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858    1.7778    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266    0.9069    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -0.0664    2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -0.6854    2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    0.7316   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935   -0.9922   -2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412    2.3953    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    1.8428   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    0.7110    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189    2.6930   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    3.3854    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974    2.4322   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -2.3717    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -2.7912   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -2.1618   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190   -3.3234   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676   -1.0786    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046    0.0663   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    1.6221   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    0.7567   -2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439   -0.9922    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  6  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 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  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
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437468

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.29
11 0.14
12 -0.29
13 -0.12
14 0.14
15 0.5
29 0.15
3 0.14
33 0.15
37 0.06
5 -0.28
6 0.14
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 10 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>
1

>  <PUBCHEM_CONFORMER_ID>
00623A5C00000003

>  <PUBCHEM_MMFF94_ENERGY>
34.2274

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 17604152519604439552
12423570 1 13450030665962642123
12824470 246 16443920507896939731
13024252 1 17168144520614683603
13296908 3 13767927931742629430
13296909 8 18410561890945597242
13764800 53 17561087994617924792
14614273 12 18060133223946905590
14817 1 13284314983453681329
15076042 46 17823715069827465076
15775835 57 18201430321119076216
15852999 172 17916864595399804550
15906896 17 18260554377138400401
16945 1 18131356306176668133
17844478 74 16271655597504839582
18981168 100 17060069167829860464
200 152 17895467141741416382
20525323 117 18334580165430066254
20653085 51 14332579829830968505
21524375 3 17972594381868273261
22112679 90 17410529831886527895
22802520 49 15984563117287926372
2306618 200 18060411409289735034
23402539 116 18270944796517779095
23419403 2 17056927940471132041
23557571 272 17845933030597707654
369184 2 17095530594841013341
5706482 22 18190453857799977513
81228 2 18200886161563542695

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.14
2.1
1.69
6.53
0.15
0.4
-0.17
0.86
-2.07
-0.56
0.06
-0.26
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
603.667

>  <PUBCHEM_SHAPE_VOLUME>
178.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
