948072
  -OEChem-05102405543D

 31 33  0     0  0  0  0  0  0999 V2000
    5.1007    2.4333   -0.6498 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -2.9311   -0.1943 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    2.2538    0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -0.1656   -0.1428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389   -0.2042   -1.1531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    0.0165    1.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -0.0814    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803   -0.1136   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354   -0.1215    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569   -0.1271   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192    0.0102    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089    1.0539    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -1.3535    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426   -0.1645   -1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266    0.1177    1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327    0.9967   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9349   -0.0560   -0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943   -1.4107   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292    0.0826    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755   -0.2355   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272   -0.9143    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    0.8307    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -0.2742   -1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -0.3090   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373   -2.2690    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444   -0.2722   -2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329    0.2258    2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8836   -0.0802   -1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8722    0.1646    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080   -0.2817   -0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    2.9577    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
948072

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
24
14
21
32
34
12
27
38
35
26
30
41
19
40
29
13
15
28
6
2
25
33
3
16
7
8
11
20
31
39
17
36
5
4
18
9
23
10
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 0.23
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 -0.15
18 0.18
19 -0.15
2 -0.18
20 -0.15
23 0.4
24 0.27
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
4 -0.85
5 0.03
6 -0.57
7 0.51
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 donor
1 4 donor
1 5 donor
4 4 5 6 8 cation
5 5 6 8 10 11 rings
6 10 11 14 15 17 19 rings
6 9 12 13 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
6

> <PUBCHEM_CONFORMER_ID>
000E776800000001

> <PUBCHEM_MMFF94_ENERGY>
40.3914

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18272088331222916769
10670039 82 15213581122901051518
10693767 8 18130518431926816518
10912923 1 17918276458772108179
12107183 9 17624426276658513923
12236239 1 17989488519973403641
12403259 415 17603583011172543439
12616971 3 18130784538550062207
12730499 353 18040721381019366690
12788726 201 17417545634836083696
13533116 47 18343019982293579018
13760787 5 18342457036698278939
13955234 65 18409726271167933986
14170010 4 18408602557673686226
14341114 176 18333739013497187385
14386348 63 17458064871749919761
14573314 32 17748824086133170679
15081414 286 18186805807216391820
15183329 4 17561086903944528165
15250474 111 17988910202321984807
17834072 33 18272086123720424991
17844677 252 18261958453265810357
17857418 61 17703502225263044359
18335252 98 18263368152164741603
20612939 158 18410577288572119476
20645477 70 18408322160116997658
21033648 29 17967799566515709261
21033650 10 16485881079948206048
220451 1 17988927794802661007
22061861 79 18260829267640550855
221357 26 18334290933758490292
22289505 5 18334006186222603892
22646028 1 17632292367558929931
2297311 6 16877950399932775759
2303208 19 17603878788348457483
23081809 10 17989207040812521475
23402539 116 15626218005856936041
23522609 53 17845397542592006801
23557571 272 16443347516489600911
23559900 14 15719946917473848706
239999 70 17749109989632775906
29717793 49 18131635556402459270
300161 21 17989483043510448960
3004659 81 16988847193864878552
34797466 226 16878239613755005110
46194498 28 18040437672896902998
5104073 3 16199860774230645179
522135 26 18412825785492696130
5281201 14 18260547784395412372
542803 24 17988927786059700025
573450 72 16988840562488095059
6025842 7 18411139143588734766
7164475 11 18200036123543847040
90127 26 17967812713278460389
960060 61 18201721769078504260

> <PUBCHEM_SHAPE_MULTIPOLES>
394.52
15.77
1.94
1.12
9.65
0.13
-0.07
0.66
-2.2
-5.62
-0.22
1.45
-0.01
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
849.004

> <PUBCHEM_SHAPE_VOLUME>
220.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$