6714004
  -OEChem-04192418253D

 34 36  0     1  0  0  0  0  0999 V2000
    4.2301    1.1277    0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262    0.1030   -0.0154 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6293   -1.4513   -0.2997 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6974    0.9287   -0.3188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4416   -0.3363    0.2083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3998    2.0016    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    0.4578   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    1.4788    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884   -0.9566   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    1.2054   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182   -0.7605    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650    1.1767    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -2.8314   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765   -1.6610   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.4602    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -0.9431    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -0.3991    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    2.9958    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    2.0663    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033    1.4981    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231    2.1083   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332    2.0491   -2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    0.3455   -2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949    1.4623   -2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470   -0.8933    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -1.7464    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226   -0.3448    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    2.2604    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -3.0620    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -3.5077   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -3.0459   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056   -2.7439   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -1.4909    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548    0.4815    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 34  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  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
  4 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6714004

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
11 0.27
12 -0.15
13 0.37
14 -0.15
15 0.08
16 -0.15
2 -0.81
28 0.15
3 -0.84
32 0.15
33 0.15
34 0.45
4 0.14
5 0.64
7 -0.14
8 0.27
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 cation
1 3 cation
5 2 4 5 6 8 rings
5 3 4 5 7 9 rings
6 7 9 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0066729400000001

> <PUBCHEM_MMFF94_ENERGY>
73.9248

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.781

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18339359647976516272
10967382 1 18411701014692760442
11132069 177 18337949099217210602
11806522 49 18339078298086496711
12251169 10 18337109068028150872
12382932 28 18340488970940398634
12403814 3 17895185640699457604
13024252 1 14490464279526241789
13140716 1 18050850223377619640
13380535 21 18411706495588157206
13380535 76 18413386553370953758
14144814 61 18411419484045076832
14325111 11 18340487772575977112
14787075 74 18059008518404948569
15196674 1 18411702058317033434
15219456 202 18262795164223630028
15309172 13 18339083691895208819
15536298 74 18271810086230352774
15775835 57 18273216387087297592
16945 1 18339368568464905725
17804303 29 18267592316745336822
17844478 74 18114184103187603165
18175812 5 18261678056352069781
18186145 218 18198909119339486844
19010151 120 17240486931135256773
193761 8 17691125263481920145
200 152 18200578246973607029
20510252 161 18272937102549312921
20525323 117 18341038714080368166
20871998 184 18200879598721658647
21501502 16 18339643334750198866
2334 1 18339360760283024308
23388829 49 17689434214445673390
23402539 116 18272080643437140047
23419403 2 17043124795475129708
23463225 33 18335703814758221440
23559900 14 18199749133813258302
2748010 2 18264770952274608646
43471831 8 18335702685203402595
5104073 3 18411420570502920536
69090 78 18341327863958077283
7364860 26 17838339575357448063
7471813 234 17051039097827328815
81228 2 18191018100412305218

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
5.51
2.31
0.91
1.63
1.04
0.37
-0.79
-1.46
-0.48
-0.02
-0.3
-0.31
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.934

> <PUBCHEM_SHAPE_VOLUME>
177.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$