442279
  -OEChem-04242409043D

 38 40  0     1  0  0  0  0  0999 V2000
   -1.5322    1.2689   -0.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550    2.8740   -0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    1.4678    0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    0.4779   -0.4237 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3415    1.8664   -0.0394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6118    0.1877    0.2023 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8674   -0.4973   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -1.0284   -0.3822 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8344    1.6749   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    0.2875    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -2.3421    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -1.8473   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -2.6687   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    2.3239    1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132   -0.6815   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    0.7952    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -2.7005    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   -1.4583    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    0.4591   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070    0.0951    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -1.0085   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    2.4441    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    1.7165   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046    0.3272    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -0.1253   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -3.1594   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686   -2.3390    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -2.6219   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -3.7251   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565    3.2416    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424    2.5795    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862    1.5692    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340    2.5986   -1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368   -2.1286    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -3.2794   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959   -3.3988    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701   -2.5392    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179   -1.0386    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2 33  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442279

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.14
12 -0.28
13 0.14
15 -0.12
16 0.71
17 0.14
18 -0.3
2 -0.68
3 -0.57
33 0.4
37 0.15
38 0.15
4 0.14
5 0.28
6 0.28
7 -0.28
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 2 donor
1 3 acceptor
5 1 6 8 15 16 rings
5 4 5 7 9 10 rings
7 4 6 7 8 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0006BFA700000001

> <PUBCHEM_MMFF94_ENERGY>
49.4079

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.491

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17694508044106593614
10608611 8 18409165502620042197
10967382 1 18338799030079300534
10980938 120 18411140250951669258
11680986 33 18410013221473780531
12382932 28 18340762624823906762
12553582 1 17977668606386830742
13027679 85 18124029031544796460
13132413 78 18412825772444342020
13140716 1 18267583503061002034
13380535 76 18265331879319915554
13897977 150 18410571765107033383
14178342 30 18194387004097495608
14223421 5 18335707199461768451
14790565 3 14597449639207393518
15196674 1 18410856542602670014
15442244 35 18267304240087075785
15490181 7 18055348299661352742
15536298 74 18343019960903320254
15775835 57 18055361485194997289
16945 1 18265893738398947614
17990270 104 18408886221949938498
193761 8 18338797934942138126
19591789 44 17617948366502116267
20510252 161 17477491266390628688
20511035 2 18271239551164363238
20559304 39 18410856598415944514
20645477 70 18336258012075001167
20905425 154 18341054025559520958
21501502 16 18411419505752080167
21524375 3 18055641873613852838
221490 88 18335993012139417139
2334 1 18411699863678727686
23463225 33 18337389344630020462
23559900 14 18411130307996754019
238 59 18049123844377953957
2748010 2 18338794507579055742
335352 9 18194402182580556511
350125 39 18266464397918878961
352729 6 17905328781431418438
53812653 166 18342173388420825744
5939293 188 18340201882546874942
7364860 26 18413952788763197494
7832392 63 18268429032108744207
81228 2 17476650780014351610
9709674 26 18335707182313814139

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.39
3.42
0.81
3.55
0.56
0.11
0.05
0.39
-1.74
0.05
-0.21
-0.29
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.502

> <PUBCHEM_SHAPE_VOLUME>
197.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
