68417546
  -OEChem-04262419483D

 30 31  0     0  0  0  0  0  0999 V2000
    4.1136   -3.2744   -0.2958 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0360    3.5906   -0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    1.2401   -1.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610   -1.9395    0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199   -1.8931   -0.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    1.3726    0.4551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575    0.5808    0.7787 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    0.1576    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212    0.3667   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485    1.8068   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    2.4125   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752    1.5328    1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -1.0925    0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6755   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    1.0992    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -2.1521    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -1.9456   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566    0.1350    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0080   -1.3220   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988    2.2785   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955    1.9309   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046    0.9667    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    2.5904    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.2635    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3432   -0.5032   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524   -3.1438    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327    0.5003    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2004    0.7283   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914    0.2886    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533   -2.8854   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 30  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68417546

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
13
24
35
11
20
36
4
23
37
25
12
30
29
33
9
5
10
19
15
7
26
32
17
28
34
21
14
27
8
18
2
3
6
16
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.2
11 0.57
12 0.36
13 -0.15
14 -0.15
15 0.57
16 -0.15
17 0.18
18 0.36
19 0.66
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.37
3 -0.57
30 0.5
4 -0.65
5 -0.57
6 -0.48
7 -0.73
8 0.12
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
3 4 5 19 anion
5 6 8 9 10 11 rings
6 8 9 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0413F80A00000001

> <PUBCHEM_MMFF94_ENERGY>
40.8979

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.743

> <PUBCHEM_SHAPE_FINGERPRINT>
11806522 49 18411419488667026752
12107183 9 18126578821302344465
12400797 292 18410015463319868307
12553582 1 18191302672102504699
12596599 1 17986972768338611771
13533116 47 18269834376105879743
14576447 43 18412548721310358958
15352361 1 18340204094249752351
18915474 69 18412265021271803807
19141452 34 17910401580279199576
19422 9 18272096010798534881
20281475 54 18413952789248422897
20291156 8 18340487759638288618
20645477 70 18263354953729863871
21452121 199 18335409133078868384
21452121 99 16443921594618624338
21634736 98 18412267276066252742
221490 88 18335148621431607266
2255824 54 18265617760980674636
23379529 103 18056488253055408926
23402539 116 18120374251216734842
23559900 14 18340476829463563081
23598291 2 18341060635582981969
238 59 18189342444527583241
2748010 2 18047502138321968496
2871803 45 18262794189772352023
46194498 28 17604147125141295493
59682541 52 17982415426809036071
7364860 26 18340204197476400760
9709674 26 18335421313690768987

> <PUBCHEM_SHAPE_MULTIPOLES>
359.44
7.96
3.63
0.9
6.32
0.6
-0.03
-7.49
1.72
-2.07
0.42
0.16
0.04
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.461

> <PUBCHEM_SHAPE_VOLUME>
204.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$