3104910
  -OEChem-10101915553D

 41 44  0     1  0  0  0  0  0999 V2000
    1.6375    3.9117    0.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912    2.4006    0.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    1.5928    0.2633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    1.4905   -0.3916 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    0.3088    0.2996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1513    0.3487   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -0.9134    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161    1.5669    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    0.5750   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582   -0.7861   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457    2.7807   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    2.8161    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -2.2023    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448   -1.9304   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636    1.4310   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -3.3360    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736   -3.1998   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961    0.1082    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285   -0.5548    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -0.4726   -1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -1.8104    1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596   -1.7282   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947   -2.3970    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    0.2508    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272    0.4942   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -0.5801   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    1.2869    1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670    2.5607    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9291    0.5279    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226    0.9051   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285    3.5390    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140    3.0560   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -2.3355    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106   -1.8372   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -4.3247    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -4.0814   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -0.1063    2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360    0.0404   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6558   -2.3315    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997   -2.1853   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6620   -3.3748    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3104910

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
21
7
19
23
9
24
5
18
8
16
14
10
13
22
17
20
12
11
15
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 -0.14
11 0.36
12 0.57
13 -0.15
14 -0.15
15 0.54
16 -0.15
17 -0.15
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.66
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.66
40 0.15
41 0.15
5 0.44
6 0.3
7 -0.14
8 0.3
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
6 18 19 20 21 22 23 rings
6 3 4 5 6 11 12 rings
6 3 5 7 8 9 10 rings
6 7 10 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002F608E00000001

> <PUBCHEM_MMFF94_ENERGY>
72.3436

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18267867189914383903
10967382 1 18338795723339435582
114674 6 18261955257588947114
11552529 35 18131914840956593355
11578080 2 17487588910718874065
12506688 2 18339927004692535642
12553582 1 18120930612151922731
12596599 1 17845106068677852346
12633257 1 18054514603796922787
12788726 201 17688588256312287898
13140716 1 18266454304872282210
13533116 47 18199188567840837147
13544653 18 18408325497000397719
138480 1 18410855485956221748
13911987 19 17542223910318907109
14223421 5 18410007767018295301
14251757 5 17547876061125374422
14787075 74 18260835912513854030
14790565 3 18121509209151939876
14844126 61 17398382032175611474
14863182 85 17757563219304601245
15352361 1 18410291376435671959
15635459 17 18261671583931612075
17138139 8 16548878973383879271
17357779 13 18260263070850024823
17492 89 18412260679497970887
19591789 44 18338800125834135204
19930381 70 18193837269974832195
20028762 73 17912361236602371726
20645477 70 18118672451939798653
20775438 99 17617323582294555493
21197605 99 17544201931510831803
221490 88 18410296878594726690
23379529 103 17984430637711423590
23559900 14 18410281528286593841
238078 22 18195539086383482806
2838139 119 16227203378130003934
3737641 26 18269009630135792254
46194498 28 17604703516853794151
5104073 3 18341327799781144250
5309563 4 18193563483132272467
6669772 16 17908716360347257436
7097593 13 18341906168746636161
8809292 202 18120094970366419074
9709674 26 18408317805014566347

> <PUBCHEM_SHAPE_MULTIPOLES>
451.63
8.45
4.38
0.94
3.39
0.97
-0.06
-5.6
0.14
-2.28
-0.02
0.81
-0.23
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
990.812

> <PUBCHEM_SHAPE_VOLUME>
241

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$