2729
  -OEChem-04252410083D

 39 41  0     0  0  0  0  0  0999 V2000
   -4.1034    3.4406    1.1488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129   -1.8675   -1.4641 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418    1.5804   -0.5115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866    0.1107    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    0.7818    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126    0.4986    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -1.3159    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    1.0669    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    1.8626   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747   -0.3451   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048   -2.2872   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403    1.6637    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -1.7331    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232    0.0061   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -3.6368   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    2.0004    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -3.0793    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    2.6001   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    1.5069    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241    1.1752   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549   -4.0293    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.1625   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    0.7942    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    1.8803   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    2.8523   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832    2.1146    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    2.3137    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246   -1.0656    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002   -0.6282   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -4.3990   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -3.3881    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752    3.5975   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    2.6412   -2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2648    2.3553   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    2.3684    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945    1.4721    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759    0.5821    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3728    1.4255   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -5.0774    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  3  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 26  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 20  2  0  0  0  0
 14 29  1  0  0  0  0
 15 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2729

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
9
8
3
1
7
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.1
11 0.1
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 -0.15
18 0.27
19 0.27
2 -0.2
20 -0.15
21 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.81
30 0.15
31 0.15
38 0.15
39 0.15
4 -0.06
5 0.14
6 0.03
7 0.03
8 -0.29
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 cation
6 2 4 6 7 10 11 rings
6 6 10 12 14 16 20 rings
6 7 11 13 15 17 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000AA900000002

> <PUBCHEM_MMFF94_ENERGY>
71.808

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.326

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18042126470595326304
107951 10 18339654441831454894
10937287 8 18410856564225141104
11578080 2 16523628323536838641
12553582 1 17617372879776469819
12644460 14 18121514448800167713
12788726 201 17831016089514440002
12954195 1 18268712899197921614
13140716 1 18339075965338974139
13540713 5 18057031420942657213
14713325 29 18117285967287134666
14790565 3 18410577275418900408
14955137 171 17906183849586194898
15463212 79 18190170368568267408
15664445 248 17696203504054129734
16752209 62 18049145959270406154
1813 80 17543073381350002755
18785283 64 18191594038272509009
20642791 178 18267863882789247850
21033650 10 17985857975661016740
21524375 3 18260544558585004320
2255824 54 18266175020002150059
22907989 373 17687197795321072428
23366157 5 18117840988751733955
23419403 2 17478107839053496991
23557571 272 17621028094708995152
23558518 356 18337114570029443934
23559900 14 17272290128658630775
25147074 1 18057593288522193373
283562 15 18266176330346989931
3091708 16 9263902758606653706
3759504 43 18188211030035719578
394222 165 18334574594894530778
474 4 18334009471671702808
53917941 68 18192700362014153380
6034566 193 17823711947871784996
6138700 20 18194407698041692638
633830 44 18412268307143169444
7364860 26 18194961850920429027
81228 2 17546159061806209547
9709674 26 18126855030638301636
9981440 41 18409166614863715217

> <PUBCHEM_SHAPE_MULTIPOLES>
432.91
8.59
4.92
1.18
4.62
3.38
0.08
-11.77
0.9
1.61
-0.68
0.13
0.01
-2.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
907.561

> <PUBCHEM_SHAPE_VOLUME>
246.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$