89440
 OpenBabel05082101313D

 45 46  0  0  1  0  0  0  0  0999 V2000
   -4.0180   -0.6479   -1.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    1.2388    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468    0.1578   -0.2838 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3233   -1.7350    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -1.2026    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025    0.7567    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708   -0.6204    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    2.5699   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    1.5126    1.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    0.0583   -1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -2.6449    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -2.6244   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461    1.7028    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -0.9823   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    1.3167   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053   -0.0282   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    2.3707   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881   -0.4708   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218   -0.7277    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616    0.4470    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950   -1.9417    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939   -1.1118    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    2.7985   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577    2.5348   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339    3.4246   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804    0.6501    2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    1.7790    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    2.3439    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -0.8287   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    0.0202   -2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    0.9248   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -2.0615    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -3.1755    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -3.4068    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406   -2.0429   -2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -3.3751   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080   -3.1737   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    2.7648    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -2.0335   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    2.2926    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    3.3796   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332    2.2765   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348   -0.5240    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349   -1.7747    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932   -0.0681    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  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 10  1  0  0  0  0
  3 20  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  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
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  2  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
89440

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
13 -0.15
14 -0.15
15 -0.14
16 0.09
17 0.14
18 0.42
19 0.06
2 0.14
38 0.15
39 0.15
4 0.14
6 -0.14
7 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
3 2 8 9 hydrophobe
3 4 11 12 hydrophobe
6 2 3 4 5 6 7 rings
6 6 7 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00015D6000000002

>  <PUBCHEM_MMFF94_ENERGY>
76.2636

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.39

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18337953514227481881
10980938 120 18342172297604504019
11067466 332 18335424564727609370
11132069 177 18267856358280650233
11578080 2 17025423388707938238
12553582 1 18412545435855517231
13140716 1 18121779688594823163
13221675 6 18413673508688906999
13224815 77 18408886243809565481
13380535 21 18266469702361881505
13583140 156 16300329799815744137
14178342 30 18337942381757075872
14223421 5 18409731729586050579
14790565 3 18049459316011680433
15852999 172 16805322197455887211
16945 1 18408885161066291771
17990270 104 18269272352857949166
18186145 218 18342180011265450015
20559304 39 18338793425347497898
20645476 183 17315075704056203702
20645477 70 18340759395462103087
20905425 154 18196373619882444006
21501502 16 18264768766379023217
21524375 3 18340482395609050098
221490 88 18336553724219360571
2255824 54 18411985788415552372
22854114 111 18409445894837661347
23184049 29 17975972068476805475
2334 1 17762053637592807579
23419403 2 16461294690455581376
23558518 356 18334299751563855769
23559900 14 18114453453746132315
238 59 18336835272284283818
2748010 2 18338227151168491237
2871803 45 18409728478295729695
3060560 45 18261672683474687260
350125 39 18411423890534167241
495365 180 17843091793630597921
5104073 3 18338233752332701048
58051976 378 18267583692213915556
633830 44 18341059613459873949
7364860 26 18272645706292924722
7832392 63 18122626041902187929
81228 2 17331948933781366426
9709674 26 18410013191773162103

>  <PUBCHEM_SHAPE_MULTIPOLES>
385.14
6.26
2.86
1.28
5.78
0.14
0.03
-0.17
-0.62
-1.09
0.23
-0.63
0.23
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
808.06

>  <PUBCHEM_SHAPE_VOLUME>
220.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
