39974
  -OEChem-04232416483D

 23 24  0     0  0  0  0  0  0999 V2000
   -0.0736   -2.3324    0.4975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -1.6408   -0.0241 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572    0.9234    0.7745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778    0.8769    0.3164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676   -0.3921   -0.9412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    0.3783    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527   -0.5117   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340    0.4441    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388    0.2022    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    0.8750   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363   -1.1453    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -0.0215   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    2.3438   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    1.1624    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856   -0.2073    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -1.5583   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -0.1951   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653    1.5692    1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306    1.8342    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240    0.1902   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789    2.8363    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423    2.6100   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533    2.7481   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  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 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39974

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.12
10 -0.18
11 0.16
12 -0.11
13 0.18
18 0.4
19 0.4
2 -0.08
20 0.15
3 -0.82
4 -0.53
5 -0.7
6 0.37
7 0.25
8 0.55
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 donor
1 4 donor
4 3 4 5 8 cation
5 2 9 10 11 12 rings
5 3 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00009C2600000001

> <PUBCHEM_MMFF94_ENERGY>
38.9336

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.417

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18336543828651374023
12932764 1 17312814970499565691
13380535 21 18190192363095484870
13380535 76 18337950220520244410
13380536 305 18408609158352760774
13897977 150 18336264655745465894
14144814 61 18342457010775474913
14251717 144 18409162199447404167
14325111 11 18411138051933629921
14897335 6 18266456684505742480
14911166 2 18409459081115299606
15279307 12 18273213093074488311
15775835 57 18341898488980860557
16945 1 18408040706503976834
17844478 74 17822298946359189573
18175812 5 17458068174648342103
18186145 218 18410573985167347068
19422 9 18202565081548803151
20645477 70 18339072701617535799
20671657 1 18337394932804348932
21499 59 18191866940690143420
21501502 16 18264767851698896586
21730867 7 18187364320066928654
2255824 54 18409731755408660342
23402539 116 18269549447695927270
23402655 69 18412824655520892421
23463225 33 18272088253760446847
23552423 10 18339919325280532255
23559900 14 18340220687026949476
25 1 18335706052636525870
2748010 2 18049172356297259904
57096353 35 18200870807028930165
581208 293 18410005554930633864
7364860 26 18272931631230280848
77492 1 18060138726053102137
81228 2 17391360975779381146

> <PUBCHEM_SHAPE_MULTIPOLES>
258.31
5.88
2.09
0.8
3.1
0.24
-0.05
-0.77
-0.49
-1.59
0.17
0.36
0.06
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
524.341

> <PUBCHEM_SHAPE_VOLUME>
153.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$