122150
  -OEChem-04182404173D

 27 27  0     1  0  0  0  0  0999 V2000
    4.6782    0.7736    0.1715 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    1.4933   -0.1971 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373    2.0936    0.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090    1.3918   -1.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792    2.1781    0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -3.0611    0.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -1.0813   -0.2071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9853   -0.1269    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -0.6111   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -2.5311    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492    0.0132    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -0.8245   -1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    0.4445    1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -0.3933   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452    0.2411    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -1.0874   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115   -0.4943    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098   -0.0400    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -3.1886   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774   -2.5805    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186    0.1555    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270   -1.3189   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788   -4.0372    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196   -3.0523   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    0.9300    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623   -0.5587   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299    1.7463    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122150

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.27
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.18
2 1.38
21 0.15
22 0.15
23 0.36
24 0.36
25 0.15
26 0.15
27 0.5
3 -0.68
4 -0.65
5 -0.65
6 -0.99
7 0.14
8 0.11
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
4 2 3 4 5 anion
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001DD2600000001

> <PUBCHEM_MMFF94_ENERGY>
29.5649

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17904203624822936927
12138202 97 18411411804633060542
124424 183 18131343086673603930
12532896 13 18340208475416665343
12716758 59 18339368474208078058
13296909 8 18187076299902879004
13538477 17 18187631506030298170
13764800 53 18337401452169188921
13839132 238 18340487772744567876
14614273 12 18260823796005034247
14817 1 14308076852835098351
15219456 202 18130796633383533550
15775835 57 17895192151938618748
16945 1 18410298012212586410
17357779 13 18055901333026073887
1741750 31 18412263900427361816
17844478 74 18057893635004895458
18186145 218 18197501714290909948
18534176 82 18342453759669854572
19026448 5 18040713714898174034
200 152 15068624932767168257
20645477 56 18409455773626614376
20711985 344 18338230582810762451
21501502 16 18341604880901263462
21524375 3 18198334057625640199
21930827 45 18412263921670303971
21947302 44 17986955146240549854
22802520 49 18130235856462031062
23402539 116 18340196501063934983
23402655 69 17202761480095068169
23419403 2 17485631965010643459
23493267 7 18341892987655314338
23526113 38 17775570806122733914
23557571 272 18270694163574743484
23559900 14 18271528581911979926
23598294 1 18335411409026692906
25 1 17844250622698004673
2748010 2 17914035745503231744
305870 269 18046340825576047690
3071541 236 18335126588344200787
6333449 129 18411980260592084868
6442390 28 18197235671743389803
7364860 26 17473826126358440059
77492 1 17385723629703492314
81228 2 18263370338055071363

> <PUBCHEM_SHAPE_MULTIPOLES>
291.82
5.85
2.53
1.14
4.95
0.89
0.21
-1.86
-0.16
-3.4
-0.18
0.13
-0.13
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.054

> <PUBCHEM_SHAPE_VOLUME>
174.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$