4962402
  -OEChem-04262401573D

 25 26  0     0  0  0  0  0  0999 V2000
    3.8642   -0.9583   -1.3205 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109    1.3094   -0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -0.8135    0.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.7600    1.3104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    0.5695   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    0.4391    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -0.7522    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454    0.9031    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    2.7524   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    0.9316   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799   -1.7870    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451   -0.1111   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381   -1.4468   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -0.2763    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    1.5197   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    1.5226    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    3.0834    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    3.0488   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    3.1963    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380    1.9649   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738   -2.8280    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065    0.1234   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864   -2.2353    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -0.3575    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282   -1.5469    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  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 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4962402

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
9
12
4
11
8
6
2
10
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.38
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.38
2 0.05
20 0.15
21 0.15
22 0.15
23 0.15
24 0.37
25 0.37
3 -0.57
4 -0.8
5 -0.15
6 0.01
7 0.23
8 0.24
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 2 3 6 cation
5 2 3 5 6 7 rings
6 5 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
5

> <PUBCHEM_CONFORMER_ID>
004BB86200000001

> <PUBCHEM_MMFF94_ENERGY>
27.4675

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.404

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335417993126881857
10465860 71 18336562572215682316
10618630 7 18412547604645151302
10751810 167 18186529799468739262
11132069 177 18342171150621304883
11543360 7 15574720243490942299
11769659 78 18337665438028462027
12032990 46 18412270553194728495
12932764 1 17822006506209646404
13296908 3 18341614845188155126
14144814 61 18408038519954283642
14252887 29 18272094941425589834
14289901 80 16630517466579195466
14325111 11 18410292544613756041
14911166 2 18409161113363874101
15375462 189 18040712550191982019
15536298 74 18341333404745470448
15848700 24 18343579659386780502
16752209 62 18190734241628226064
16945 1 18338233752237760992
17804303 29 18341898497581351065
18186145 218 17968094248152396950
193761 8 17617939132553856329
20281407 28 18343025484331281842
20510252 161 18272368616446519440
20645476 183 17531260490408985614
20645477 70 18050562147617014791
21029758 27 18187096069737854965
21267235 1 18409457998077016251
21501502 16 18194967572281071429
21501925 9 18339631356218272704
2334 1 18265894846452985176
23402539 116 18272358751243893221
23463225 33 18408038524338824090
23552423 10 17902229245526019053
23559900 14 18342459189125714982
2748010 2 18339072808453569749
5902787 121 18335696208376454186
7364860 26 18053667159415487456
77492 1 17603588495750834762
81228 2 18339651022873962944
8809292 202 18261397805557433899

> <PUBCHEM_SHAPE_MULTIPOLES>
277.02
6.6
2.02
0.85
2.8
1.01
0
-2.79
-0.49
-0.64
-0.11
0.88
-0.21
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
583.829

> <PUBCHEM_SHAPE_VOLUME>
159.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$