71129
  -OEChem-05112406033D

 37 38  0     1  0  0  0  0  0999 V2000
    2.2262    1.5259    0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -1.6397   -0.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    0.1846    0.4009 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6855   -0.2513    0.3501 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8124    0.2027   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001    1.2243   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    0.6357   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    2.2404    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    0.5080   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -2.5162    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -0.4480   -1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    1.3494    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -3.9559    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602   -0.5657   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323    1.2317    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807    0.2741    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321   -0.3916    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -0.1871    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    0.5618   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043   -0.7748   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350    0.7677   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915    1.6570   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.4128   -1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    1.6923   -0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938    2.7600    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    2.9858   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -1.9509   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -2.2832    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730   -2.4601    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218   -1.1025   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885    2.0964    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -4.3251    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -4.0635   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819   -4.5995    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432   -1.3100   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155    1.8851    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4467    0.1826    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71129

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
9
15
14
8
7
10
4
5
3
13
12
6
2
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 0.27
11 -0.15
12 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.9
27 0.36
3 0.28
30 0.15
31 0.15
35 0.15
36 0.15
37 0.15
4 0.27
7 0.14
8 0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
5 1 3 5 6 8 rings
6 9 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000115D900000001

> <PUBCHEM_MMFF94_ENERGY>
32.1943

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 11312063161898759188
107287 299 18113342989640229226
12346645 44 18413671326771550573
12532896 13 18267019643006939430
12553582 1 17761770663599456615
12644460 14 18268161863657489059
12788726 201 17324921946884867082
13533116 47 18339359653109980835
14787075 74 17766832102474290023
15279307 12 18342735217556763375
15309172 13 18260828249611806908
15375358 24 16950275205287138781
15502722 9 18335140838961390162
15669948 3 17703779324242651879
15775835 57 18343024397404077013
15842332 3 18058439929407419743
1813 80 17695351378205541558
18186145 218 18412543236526638092
19422 9 18060422408532265853
201361 129 18341336595563111265
204376 136 18188212120983962052
20510252 161 18052259797332089499
20559304 39 18270111293183208274
20645477 70 18116420471758995343
20671657 1 18340765949070824738
21499 59 18334293214264538756
21501502 16 18269834212364093131
21524375 3 18341891930876964508
22445834 79 18341610352931866859
2255824 54 18409731716685597254
22854114 111 18411418388617536576
23402539 116 18272085037373735364
23419403 2 12913180683137881046
23557571 272 17691976281635608428
23558518 356 17694767919635029772
23559900 14 18195513797658216019
23566358 27 18338805507090845839
23598291 2 18129098922821076207
25 1 18342745134831220668
3060560 45 18334012813446396748
458136 41 18335150777563055994
474 4 18335988665548072045
4990 188 17846227669438470140
6333272 397 18337110197362190392
633830 44 18271811254118878196
6442390 28 18265626557057840306
7097593 13 17981322292374042275
7364860 26 18338515214561951206
74978 22 10231742414500966501
7615 1 17986655005604989573
81228 2 17540530653573763914
81539 233 18187080654752063510

> <PUBCHEM_SHAPE_MULTIPOLES>
318.42
7.45
2.99
1
4.13
3.87
-0.06
-3.58
-0.52
-3.1
0.74
0.09
-0.07
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
652.072

> <PUBCHEM_SHAPE_VOLUME>
185.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$