11770062
  -OEChem-06052403083D

 42 43  0     1  0  0  0  0  0999 V2000
   -1.0782    1.0292   -1.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    0.9366   -0.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0338   -0.3457    0.2982 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4236   -0.2974   -0.3952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0226    2.2019    0.4424 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1725    0.9800    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719    2.2553   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693    0.8074    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102   -1.5055   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -1.6030    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534   -0.4188    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543    3.5155    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -1.6414   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194   -1.4316   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706   -1.5700    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -2.9125   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977   -0.3405    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -0.2691   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    2.1494    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    1.0900   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.9713    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    3.1094    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    2.4206   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972    1.6851    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    0.7424    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -2.4322   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280   -2.5376   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672   -0.1695   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345   -0.6440    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    3.5884    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    4.3748    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    3.6175   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163    0.1556   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088   -0.6778   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438   -2.3922   -0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460   -1.2309   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949   -0.7567    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -2.4891    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -1.6337    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -3.1673    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -3.7594   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739   -2.7957   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  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
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  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 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  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
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11770062

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.29
11 0.14
13 -0.28
16 0.14
2 0.28
27 0.15
3 0.14
33 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 14 15 hydrophobe
6 2 3 4 5 6 7 rings
6 2 3 8 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00B398CE00000001

> <PUBCHEM_MMFF94_ENERGY>
40.2633

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17546162368952152215
10967382 1 17835241525125526691
11578080 2 17532067450850818884
12382932 28 18341324582650380376
12423570 1 15592134609489371053
12553582 1 18409731737796794226
13027679 85 18410579478578477957
13083527 12 17832388223869504946
13140716 1 18410573989557494011
13380535 76 16828123074839282160
14178342 30 18126281084951872489
14790565 3 17980219490643860856
14817 1 14319297072432702186
15001771 113 18410581707534343354
15375462 189 18187374202945237994
15442244 35 18341620351631731739
15490181 8 16966885239083709681
16752209 62 18120933897680363879
16945 1 18267020553044017042
17990270 104 18268148845237262938
193761 8 18411420652160350993
19591789 44 17332257398553974499
19868273 325 18410578344712263102
20510252 161 17983577407812776928
20559304 39 18124315170887704051
20645476 183 17613179381156028612
20645477 70 17907290306434778951
21501502 16 18339366382389907555
22112679 90 18269572631264551451
2255824 54 17690283033280277781
22802520 49 17410501983339868230
23184049 29 18410288125124167506
2334 1 18338517568019166299
23388829 49 17911504712474605026
23402539 116 18053929676305839951
23419403 2 17397209192386034716
23552423 10 18050007989229000387
23557571 272 18057615265922555854
23598294 1 18047758091990849682
257057 1 18338786896743876955
2748010 2 18412257367523622055
3071541 250 18267313203610307247
33824 294 17545879794807296187
34934 24 18411698828554517144
352729 6 17400643727377096472
6992083 37 18199488635145306011
7364860 26 18053385680011511970
7832392 63 18341057414499668459
81228 2 18268705013468803747

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.58
3.57
0.95
0.95
1.8
0.06
-3.63
-0.16
-0.93
0
0.33
-0.15
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
658.188

> <PUBCHEM_SHAPE_VOLUME>
187.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$