58834006
  -OEChem-04252401503D

 33 35  0     1  0  0  0  0  0999 V2000
   -1.9758   -0.5247    1.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    2.4669   -0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -2.5742    0.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681   -0.2513    0.2161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089    1.4353   -1.1167 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -1.8313   -0.5556 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    1.4968    0.7065 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524    0.7838    0.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403   -1.3805   -0.7307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517    1.1461   -0.0608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7056    1.1511   -0.5254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0190    0.4241    0.6276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2786   -0.2319    0.5892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6469   -1.3799   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    0.2775    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -1.5189   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -0.7177   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -0.4298   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    1.6587    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755    1.9132    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780    0.6225   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    1.0960    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -0.2069    1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -1.5189   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6237   -1.2179   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9468    2.3732   -1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535    1.4296   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145    2.9285    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645   -2.1666   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441   -3.2915   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003    2.6199    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6237   -1.1474   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -2.2868   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58834006

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.27
11 0.28
12 0.54
13 0.28
14 0.28
15 0.11
16 0.04
17 0.23
18 0.41
19 0.47
2 -0.68
26 0.36
27 0.36
28 0.4
29 0.15
3 -0.68
30 0.4
31 0.15
32 0.4
33 0.4
4 0.05
5 -0.99
6 -0.57
7 -0.57
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 5 cation
1 5 donor
1 9 cation
1 9 donor
3 4 6 16 cation
3 4 7 15 cation
3 7 8 19 cation
5 1 10 11 12 13 rings
5 4 6 15 16 17 rings
6 7 8 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0381BC5600000001

> <PUBCHEM_MMFF94_ENERGY>
40.2037

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18260544519745864396
10608611 8 18410290285408425264
11132069 177 18334290980982109217
11471102 20 18272367543026207992
11615757 297 17846501430468982370
12236239 1 16558747880189686993
12403259 226 18411980265229956592
12403259 415 18341895229306651720
12500047 106 18262233309966715837
12916754 54 18343588464075239227
12969540 114 17897426321702858541
13214271 11 18410005563794946757
15196674 1 18413108376902375872
15219456 202 18411136930873384201
15375462 6 18410855477413695014
16945 1 18268993085504653457
17357779 13 18192694856177180127
18175812 5 18410855455933590405
18186145 218 18130796650478902744
19141452 34 18341620360649090219
200 152 17704065171026759409
20645477 56 18261675862119835501
20645477 70 18059853922308010430
20681677 76 18410569617233248592
20871999 31 18335126584829695775
221490 88 18341618135259957670
23402539 116 18040992938621022598
23402655 69 18273213075767843012
23557571 272 18335426768177558205
23559900 14 18337948996401811058
2748010 2 18340206392040872769
2871803 45 18337946891847198135
296302 2 11097859596731260594
3268164 11 17676198091976145911
3286 77 18059859497291650432
4028521 119 18115018598633609293
474 4 16055161779739491192
5104073 3 18342176669854942498
633830 44 16733274481968891820
8809292 202 18335989696255495907
9709674 26 18337394936545714178

> <PUBCHEM_SHAPE_MULTIPOLES>
343.52
8.41
2.23
0.88
1.49
0.16
-0.01
1.03
0.86
-0.86
0.24
-0.31
-0.1
1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.531

> <PUBCHEM_SHAPE_VOLUME>
185.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$