1602677
  -OEChem-04252400403D

 37 39  0     0  0  0  0  0  0999 V2000
   -2.5376   -1.3089    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -3.6614    0.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    1.5089    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -4.4100    0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    0.0800   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493    1.5279   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -0.1142    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764    2.1507   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -1.0177    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163    1.1823   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184    2.1834   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -2.2799    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    3.6283   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -2.3708    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -0.8775   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    1.5621   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173    1.3615   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    1.2966    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594    1.2534   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155   -3.4593    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437    0.7079    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239    0.6647   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661    0.3919   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442    3.2707   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    4.0801   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443    3.8977   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318    4.0811    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -1.8863    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026   -0.7269   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -0.6790    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    1.5442    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    1.4688   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -4.1991    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -4.2012   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    0.4965    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093    0.4201   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506   -0.0665   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  2  0  0  0  0
  2 14  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 17  3  0  0  0  0
  4 20  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1602677

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.62
10 0.04
11 -0.18
12 0.07
13 0.14
14 0.41
15 0.14
16 0.03
17 0.49
18 -0.15
19 -0.15
2 -0.9
20 0.48
21 -0.15
22 -0.15
23 -0.15
24 0.15
3 -0.56
31 0.15
32 0.15
33 0.4
34 0.4
35 0.15
36 0.15
37 0.15
4 -0.56
5 0.03
6 -0.03
7 0.34
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 acceptor
1 4 acceptor
3 1 2 14 cation
5 5 6 7 8 10 rings
6 1 5 7 9 12 14 rings
6 16 18 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0018747500000001

> <PUBCHEM_MMFF94_ENERGY>
151.8121

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.619

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18198600299271614544
10411042 1 17762056944692037730
10693767 8 17699271480956680351
10967382 1 18338517413336838661
1100329 8 18339363075613859985
11582403 64 16838762671521502760
116883 192 17908425006164439478
11963148 33 18333728040347078059
12236239 1 17748828523251703204
12553582 1 17690283037670366102
12592029 89 18337395933088727977
12788726 201 17902235846975181674
13140716 1 18268428104327756497
13583140 156 14332032401958342382
138480 1 17474106497175062755
14790565 3 18338812142979419961
15042514 8 18336829792095781867
16752209 62 18265892638924321002
16945 1 18266740362246736069
19591789 44 18194969547501673980
20028762 73 18056764449991845423
20510252 161 18198908200200681056
20642791 178 17615423462924253060
20739085 24 17904508228399367081
20775438 99 16257814064793325023
20905425 154 17910397186701755148
21524375 3 18272091556505881988
21781051 124 18115894973703948555
22182313 1 18267325204287021951
22956985 138 17753886108777021067
23184049 29 17978224190745399152
2334 1 18266459991266576519
23366157 5 17754747026117071266
23559900 14 17689985740250349905
2748010 2 18339654411592447399
3084891 72 18411699897980235876
3091708 16 9270933057455688217
335352 9 18410573976888947868
350125 39 18121784915448878037
352729 6 18337398222301073605
43471831 8 18338234834664608128
465052 167 17603878801217840321
5265222 85 18338248124263859804
58807428 26 18410849949759137010
59755656 215 18266458711493293501
7364860 26 18124311601733055122
81228 2 17981324804671311218
9709674 26 18272653501938310900

> <PUBCHEM_SHAPE_MULTIPOLES>
453.41
7.18
4.56
0.87
0.96
4.79
0
-4.08
-0.01
-2.34
-0.02
0.91
-0.26
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1016.495

> <PUBCHEM_SHAPE_VOLUME>
234.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$