7328
  -OEChem-04232402423D

 30 30  0     0  0  0  0  0  0999 V2000
   -1.4953   -2.9485    0.5885 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3115    0.7773   -0.1653 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4633    0.3470   -2.4119 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967    0.1466   -0.4765 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772   -0.6187    0.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758   -0.7044    0.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    1.5060    0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541   -0.3155    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -2.0941   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    2.4688    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -1.3029    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    1.0076   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384   -2.6346    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    3.6251    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759   -0.9649    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    1.3456   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471    0.3594   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966   -2.6039    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654   -2.2609   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    2.0056    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447    2.8350   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    1.8063   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370   -3.7075    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117   -2.1214   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -2.4614    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794    4.3889    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    4.0819    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901    3.2774    2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397   -1.7333    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443    2.3818   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7328

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.28
11 0.18
12 -0.15
15 -0.15
16 -0.15
17 0.18
2 -0.18
22 0.15
29 0.15
3 -0.68
30 0.15
4 1.49
5 -0.35
6 -0.55
7 -0.55
8 0.08
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 8 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001CA000000001

> <PUBCHEM_MMFF94_ENERGY>
24.1944

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18338796822613998369
12403259 226 18263639585149010053
12403260 363 18342734071053468805
12500047 106 18334860566564765231
12507560 14 18271241604121723022
12930653 34 18050002495844503114
13134695 92 18340762642299129756
13140716 1 18409175411283979547
13675066 3 18040438815252655985
14115302 16 18187940447043577727
14178342 30 17899978523480158163
14466204 15 18050566236051243401
14866123 147 16683165034023537378
15295992 7 18336560339006781273
17041 49 18199759046017360024
17804303 29 18334862658150742630
18186145 218 18341907285596355973
20369508 70 18412546479105256958
20600515 1 17986396590239178080
20645477 56 18261672675085244721
20645477 70 17988933304960898013
20671657 1 18411703196610188208
21501502 16 18271240633527711775
21524375 3 18188777133080925971
23366157 5 18114460158511613736
23402539 116 18128526068905146549
23419403 2 18116972443828691116
23557571 272 18051428549593678237
23558518 356 17897445227194320931
23559900 14 18413383241935201586
2748010 2 18262810682341403447
3286 77 18337391539395284381
5104073 3 18409736183836331067
633830 44 18201725020880703757
7364860 26 18411981382005745640
74978 22 18411425011472944290
77188 2 18268427920187117672
81228 2 17825676818184605003
9709674 26 18410575136250795963
9981440 41 17978501263333146536

> <PUBCHEM_SHAPE_MULTIPOLES>
343.68
8.13
3.54
1.17
4.72
0.62
0.86
-0.22
-0.52
-4.21
-1.48
-0.85
0.34
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.438

> <PUBCHEM_SHAPE_VOLUME>
217.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$