886312
  -OEChem-05072408393D

 28 30  0     0  0  0  0  0  0999 V2000
   -4.3923   -3.1459   -0.0355 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3691    0.8739   -1.5875 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    3.9730    0.2807 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743    2.0416    0.1255 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    0.8165    0.9908 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -0.1942   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584   -0.0859    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    1.3748   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    0.7977    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -1.0653   -1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -0.8786    1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121    2.3490    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2280   -1.8384   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148   -1.7478    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241    0.7366   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215   -0.3294    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898   -0.4887   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -1.5547    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -1.6343    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138   -1.1413   -2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070   -0.8159    2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    2.8522    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -2.5190   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517   -2.3570    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136    1.6231   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683   -0.3147    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900   -0.5358   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005   -2.4361    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
886312

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 0.52
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.08
20 0.15
21 0.15
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.38
4 -0.55
5 -0.57
6 0.04
7 0.23
8 0.29
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 5 acceptor
5 2 5 6 7 8 rings
6 6 7 10 11 13 14 rings
6 9 15 16 17 18 19 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>
2

> <PUBCHEM_CONFORMER_ID>
000D862800000002

> <PUBCHEM_MMFF94_ENERGY>
59.9382

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.444

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17604969499625739244
11582403 64 15752248233232083504
11720765 8 12903196065675841786
12363563 72 18413111662404807271
12553582 1 18337402551538184001
12788726 201 18191883235769677520
13533116 47 17910963758056730331
13878862 14 10157496728469675563
13965767 371 11383574259866171194
14123255 52 9079117756416208203
14848178 96 8718015048569946095
14863182 85 17326057750838594717
15342816 4 18335139795658844678
15352361 1 18411417327940189831
16752209 62 18043521712275538993
17492 89 18196652011284386103
18186145 218 12396304725059493476
19862831 5 17530969059581616058
20291156 8 18407762542604257455
20600515 1 18272373027288534233
20602899 9 17394987878219068692
20645477 70 18050845821727393343
20671657 53 18411138064976936913
20775438 99 17544462511392675355
21069387 34 18058995277247550629
21250096 35 18409164406976276139
21427221 339 11599446819987416564
21452121 199 18409731789689595708
21634736 98 18187375328505938780
23184049 29 18410572898630720561
23419403 2 13895077650643425685
23557571 272 18129659686409342560
23559900 14 18340198601566621624
3004659 81 18186522081454712990
314173 41 18410296934270721179
463206 1 18334292072110018467
602551 16 18196652896073366698
633830 44 10809610533018764347
6433294 58 17688874554722758483
6669772 16 17550961720645737020
7364860 26 18124316270389223993
81228 2 18127421050649963777
9709674 26 18191865845737077595

> <PUBCHEM_SHAPE_MULTIPOLES>
390.62
8.6
3.59
1.19
2.32
2.4
0.19
-8.87
0.57
1.22
-0.38
-1.13
-0.15
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.638

> <PUBCHEM_SHAPE_VOLUME>
222.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$