51693671
  -OEChem-04252413403D

 48 50  0     1  0  0  0  0  0999 V2000
    0.5273    2.6719   -1.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694    1.6306    1.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    0.1857   -0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -3.3009   -1.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916    4.0356   -0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -1.0163   -1.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    2.0211   -0.3817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3428    0.9988    0.1708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4449    1.5962   -1.5465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7523   -0.3480    0.6366 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3414    0.2710   -1.4795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4297   -1.2193   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -0.9736   -1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044    2.6537    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -1.2150    1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273   -2.4096   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315    3.2242   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454   -2.3539    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048   -1.8725   -2.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -0.8656    2.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871    2.7291    1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -0.4890   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763   -0.4840    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -1.4506    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740   -2.7065    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.3131    2.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387    2.8739   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827    0.8004   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    1.6175   -2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -0.1994    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    0.2987   -2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905   -3.1359    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -2.6717   -2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757   -2.3398   -2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939   -1.2916   -3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    2.4240    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965   -0.5196    3.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749   -1.7335    3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -0.0843    2.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    2.2944    2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    3.2230    2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684    0.3717    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -3.5736    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -2.9098   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3113   -2.6491    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6581   -1.3291    2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024   -0.3787    3.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -2.1397    3.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 36  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  2  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51693671

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 0.28
11 0.42
12 -0.12
13 -0.28
14 -0.12
15 -0.28
16 0.54
17 0.71
18 -0.14
19 0.14
2 -0.68
20 0.14
21 -0.3
22 0.71
23 -0.14
24 -0.28
25 0.14
26 0.14
3 -0.43
32 0.15
36 0.4
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.57
7 0.14
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 24 25 26 hydrophobe
5 1 7 9 14 17 rings
5 10 12 15 16 18 rings
7 7 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0314C86700000001

> <PUBCHEM_MMFF94_ENERGY>
68.3792

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.755

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17690878912922187065
10930396 42 17906689753825754592
12539773 59 16742502523867900130
12553582 1 18335711575917716790
12633257 1 18269565931210613144
12788726 201 17826770578465906698
13083527 12 17981871244754797751
13140716 1 18410295783187837384
133893 2 17974842075471131629
13965767 371 17768289951961517641
14844126 61 18045752664576705810
14856354 85 18409167706508958238
15475509 35 17172399772665188043
16945 1 18335146341030774533
17780758 139 17752745958796126066
20600515 1 18340486673075048185
20905425 154 17909857622945493733
21033648 29 17630624331189440819
21421861 104 18122360226586969217
23419403 2 17837729599849158301
23598288 3 18188771630984986686
2748010 2 17765754276342185007
3380486 77 17171555128602012929
35225 105 17903895791557824874
404807 78 15018477646287400798
469060 322 17191449919759615040
484985 159 17461423755314559842
539174 4 17483656168227214488
7097593 13 18336840791296335611
81228 2 18269835311569805076
90316 7 18340493283019095803
9981440 41 17125032567032852218

> <PUBCHEM_SHAPE_MULTIPOLES>
499.85
6.14
4.34
2.43
7.41
2.9
0.38
-5.7
4.69
-0.72
-0.42
-0.11
-0.87
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1072.106

> <PUBCHEM_SHAPE_VOLUME>
275

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$